Structure,SMILES,tSNE-Dim1,tSNE-Dim2,HOMO_au,LUMO_au,HOMO_eV,LUMO_eV,Chemical-potential_eV,Hardness-FMO_eV,E-index_eV,N-index_eV-1,pKa,Relative-nucleophilicity_eV,E-GRI,N-GRI,logkE,logkN,En_au,En-1_au,En+1_au,IP_eV,EA_eV,Hardness-E_eV,Electronegativity_eV,Electrophilicity_eV,Nucleophilicity-E_ev-1,Percent-Vbur
00000000_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)C(Cc3ccccc3)=C2Cc2ccccc2)cc1,-109.5577469,-46.11804199,-0.3012,0.03053,-8.19607368,0.830764042,-3.682654819,9.026837722,0.751201414,1.331200903,13.60324814,3.105909196,1.757093938,1.875309587,13.47102005,14.39438683,-6376.251359,-6375.963879,-6376.224417,7.822733272,-0.733129539,4.277931405,3.544801867,1.468656119,0.680894586,31.5
00000001_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)C(Cc3ccccc3)=N2)cc1,-23.98025894,-67.15258026,-0.30406,0.01832,-8.273898284,0.498512848,-3.887692718,8.772411132,0.861459549,1.160820611,13.04463241,3.028084592,1.645472422,1.750171069,13.35939854,14.26924831,-6121.919116,-6121.621339,-6121.908359,8.102929058,-0.29271303,4.197821044,3.905108014,1.816402896,0.550538651,32.8
00000002_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)C(c3ccccc3)=C2c2ccccc2)cc1,-30.1737442,-139.3028259,-0.29294,0.01178,-7.971307516,0.320550292,-3.825378612,8.291857808,0.882403067,1.133268953,12.95430042,3.33067536,1.717461181,1.849707342,13.4313873,14.36878459,-6297.617766,-6297.338859,-6297.615653,7.58944994,-0.057497688,3.823473814,3.765976126,1.854671546,0.539179027,34.7
00000003_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)C(c3ccccc3)=N2)cc1,10.8409214,-86.47016144,-0.30262,0.00402,-8.234713868,0.109389828,-4.06266202,8.344103696,0.989035089,1.011086473,12.55370799,3.067269008,1.619554626,1.723434054,13.33348074,14.2425113,-6082.599365,-6082.303286,-6082.603527,8.056724101,0.113253847,3.971735127,4.084988974,2.100736124,0.476023613,34.5
00000004_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)C=C2)cc1,60.83889389,-109.6834641,-0.30902,0.01927,-8.408866828,0.524363678,-3.942251575,8.933230506,0.869861551,1.149608233,13.00787105,2.893116048,1.509294852,1.641947577,13.22322097,14.16102482,-5835.505243,-5835.199583,-5835.491589,8.317436524,-0.371544456,4.34449049,3.972946034,1.816588185,0.550482497,35.7
00000005_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)CC2)cc1,63.80197144,-100.8999329,-0.28304,0.01572,-7.701914656,0.427763208,-3.637075724,8.129677864,0.813582041,1.229132342,13.26860202,3.60006822,1.538105199,1.823099519,13.25203131,14.34217677,-5836.721923,-5836.445343,-5836.714307,7.526129012,-0.207242022,3.866685517,3.659443495,1.731654492,0.577482405,37.6
00000006_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)N=C2)cc1,54.7170639,-122.8145218,-0.30987,0.01077,-8.431996518,0.293066778,-4.06946487,8.725063296,0.949021444,1.05371697,12.69347807,2.869986358,1.500262834,1.620454276,13.21418895,14.13953152,-5851.541955,-5851.235636,-5851.537064,8.335368837,-0.133090957,4.234229897,4.10113894,1.986115659,0.503495351,35
00000007_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)N=N2)cc1,55.89215851,-130.3237457,-0.31868,-0.00059,-8.671728952,-0.016054726,-4.343891839,8.655674226,1.090001531,0.917429904,12.24664177,2.630253924,1.497637792,1.569511605,13.21156391,14.08858885,-5867.553855,-5867.235582,-5867.560246,8.660653912,0.173908057,4.243372927,4.417280985,2.299158197,0.434941798,34.8
00000008_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc1,-111.3460617,-27.25453377,-0.27839,0.02015,-7.575381646,0.54830971,-3.513535968,8.123691356,0.759810686,1.316117316,13.55379448,3.72660123,1.779239396,1.962661871,13.49316551,14.48173912,-6377.465931,-6377.198364,-6377.456741,7.280872664,-0.250072766,3.765472715,3.515399949,1.640967514,0.609396585,37.5
00000009_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1,-80.30863953,-99.84494781,-0.28176,0.01363,-7.667084064,0.370891382,-3.648096341,8.037975446,0.827858147,1.207936413,13.19910818,3.634898812,1.736139103,1.933893337,13.45006522,14.45297058,-6298.830527,-6298.559816,-6298.827777,7.366425305,-0.07483135,3.720628328,3.645796978,1.786235339,0.559836645,38.4
00000010_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)[C@@H]3CCCC[C@H]32)cc1,28.4513092,27.4609375,-0.28596,0.02561,-7.781371944,0.696883954,-3.542243995,8.478255898,0.739980762,1.351386484,13.6694294,3.520610932,1.642439532,1.870362228,13.35636565,14.38943947,-5992.778425,-5992.500793,-5992.761669,7.554755405,-0.455954218,4.005354812,3.549400593,1.572675226,0.635859193,36.5
00000011_LB-C,Brc1ccc(N2[C]N(c3ccc(Br)cc3)c3ccccc32)cc1,13.06842327,-86.7014389,-0.30422,0.01976,-8.278252108,0.537697264,-3.870277422,8.815949372,0.849542499,1.177104148,13.09802027,3.023730768,1.582868867,1.719778606,13.29679498,14.23885585,-5989.153397,-5988.854359,-5989.141672,8.137242633,-0.319053665,4.228148149,3.909094484,1.807058214,0.553385603,35
00000012_LB-C,Brc1ccc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-12.65952969,-69.45494843,-0.29998,0.03126,-8.162875772,0.850628364,-3.656123704,9.013504136,0.741511866,1.348596086,13.66028069,3.139107104,1.608043174,1.755902693,13.32196929,14.27497994,-3491.963456,-3491.669865,-3491.938998,7.989022137,-0.665536421,4.327279279,3.661742858,1.549283036,0.645459853,32.4
00000013_LB-C,Brc1ccc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-79.08345032,-94.15910339,-0.29618,0.03348,-8.059472452,0.911037672,-3.57421739,8.970510124,0.71205705,1.404381854,13.84318217,3.242510424,1.727240212,1.884059504,13.44116633,14.40313675,-3762.334191,-3762.050313,-3762.309506,7.724717809,-0.671713409,4.198215609,3.5265022,1.481131381,0.675159552,31.9
00000014_LB-C,Brc1ccc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-33.99035645,-144.1558685,-0.29352,0.02227,-7.987090128,0.605997878,-3.690546125,8.593088006,0.792505016,1.261821666,13.37577856,3.314892748,1.706917917,1.862184711,13.42084403,14.38126196,-3723.022217,-3722.740835,-3722.995302,7.656798155,-0.732394831,4.194596493,3.462201662,1.42884308,0.699866916,36.5
00000015_LB-C,Brc1ccc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc1,-48.90068436,-117.7487946,-0.29681,0.02949,-8.076615634,0.802464186,-3.637075724,8.87907982,0.744915019,1.342435009,13.64008073,3.225367242,1.704662069,1.81642306,13.41858818,14.33550031,-3665.037813,-3664.746827,-3665.015191,7.91813644,-0.615576291,4.266856366,3.651280075,1.562256266,0.640099849,46
00000016_LB-C,Brc1ccc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc1,-5.636269569,142.5077667,-0.29816,0.02903,-8.113351024,0.789946942,-3.661702041,8.903297966,0.752982877,1.328051448,13.5929222,3.188631852,1.644563166,1.764272882,13.35848928,14.28335013,-3398.311517,-3398.018281,-3398.271326,7.97936209,-1.093653377,4.536507734,3.442854356,1.306428515,0.765445632,42.4
00000017_LB-C,Brc1ccc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc1,44.18931961,-35.07205582,-0.29736,0.02984,-8.091581904,0.811988176,-3.639796864,8.90357008,0.743978039,1.344125697,13.64562389,3.210400972,1.623743331,1.748664927,13.33766945,14.26774217,-3509.203264,-3508.910234,-3509.162501,7.973756542,-1.109218298,4.54148742,3.432269122,1.296983811,0.771019647,44.1
00000018_LB-C,Brc1ccc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc1,54.88097,-22.24227715,-0.29682,0.03075,-8.076887748,0.83675055,-3.620068599,8.913638298,0.735103682,1.360352321,13.69882516,3.225095128,1.60940631,1.743287502,13.32333243,14.26236475,-3433.98936,-3433.697561,-3433.9656,7.940259309,-0.646542864,4.293401086,3.646858222,1.548839094,0.64564486,45.9
00000019_LB-C,Brc1ccc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc1,54.90305328,-72.36530304,-0.2994,0.02655,-8.14709316,0.72246267,-3.712315245,8.86955583,0.776886957,1.287188555,13.45894747,3.154889716,1.57748159,1.714128016,13.29140771,14.23320526,-3394.671865,-3394.377384,-3394.651724,8.013240283,-0.548064807,4.280652545,3.732587738,1.627346657,0.614497222,31.5
00000020_LB-C,Brc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-55.24736786,-122.4567566,-0.30423,0.0243,-8.278524222,0.66123702,-3.808643601,8.939761242,0.811306124,1.232580367,13.27990685,3.023458654,1.715987592,1.808271097,13.42991371,14.32734834,-3740.255953,-3739.957467,-3740.240406,8.12222194,-0.423055636,4.272638788,3.849583152,1.7342082,0.576632033,39.1
00000021_LB-C,Brc1ccc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc1,-2.903468132,148.2496033,-0.30209,0.02676,-8.220291826,0.728177064,-3.746057381,8.94846889,0.784097597,1.275351441,13.42013783,3.08169105,1.655566281,1.762585058,13.3694924,14.2816623,-3473.527628,-3473.230308,-3473.490747,8.090493448,-1.003583643,4.547038546,3.543454902,1.380686849,0.724277196,36.9
00000022_LB-C,Brc1ccc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc1,38.69288254,-38.76464462,-0.30518,0.02099,-8.304375052,0.571167286,-3.866603883,8.875542338,0.842237298,1.18731384,13.13149418,2.997607824,1.638589877,1.738064861,13.35251599,14.25714211,-3584.426841,-3584.124129,-3584.394271,8.237217317,-0.886275298,4.561746307,3.675471009,1.480692506,0.675359669,40.7
00000023_LB-C,Brc1ccc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc1,40.83311844,-30.62010384,-0.30336,0.02527,-8.254850304,0.687632078,-3.783609113,8.942482382,0.800431989,1.249325381,13.33480773,3.047132572,1.622624984,1.737100677,13.3365511,14.25617792,-3509.209412,-3508.910653,-3509.191357,8.129650653,-0.491301827,4.31047624,3.819174413,1.691935228,0.591039174,35.3
00000024_LB-C,Brc1ccc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc1,57.01106262,-65.72524261,-0.30298,0.02527,-8.244509972,0.687632078,-3.778438947,8.93214205,0.799170053,1.251298138,13.34127569,3.057472904,1.5900204,1.713592024,13.30394651,14.23266927,-3469.888865,-3469.590492,-3469.870507,8.119147052,-0.499546881,4.309346967,3.809800086,1.684080767,0.593795749,38.9
00000025_LB-C,Brc1ccc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,4.032105446,-72.02772522,-0.30347,0.02465,-8.257843558,0.67076101,-3.793541274,8.928604568,0.805890511,1.240863351,13.30706378,3.044139318,1.601468711,1.720511451,13.31539483,14.2395887,-3508.006019,-3507.707405,-3507.988698,8.125705,-0.471328659,4.298516829,3.82718817,1.703770146,0.586933632,36.1
00000026_LB-C,Brc1ccc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc1,10.96208954,-35.98188782,-0.29762,0.02708,-8.098656868,0.736884712,-3.680886078,8.83554158,0.766728457,1.30424271,13.51486191,3.203326008,1.620652801,1.750906197,13.33457892,14.26998344,-3472.106347,-3471.814098,-3472.085687,7.952504439,-0.562187524,4.257345981,3.695158457,1.603604227,0.623595263,35.1
00000027_LB-C,Brc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-11.92062283,-121.4456406,-0.29443,0.02597,-8.011852502,0.706680058,-3.652586222,8.71853256,0.765116493,1.306990516,13.52387098,3.290130374,1.68795076,1.799975028,13.40187687,14.31905227,-3700.931783,-3700.642923,-3700.910265,7.860285004,-0.585534905,4.222909955,3.637375049,1.566514251,0.638359976,46.5
00000028_LB-C,Brc1ccc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc1,-11.21071529,127.4823151,-0.29479,0.03043,-8.021648606,0.828042902,-3.596802852,8.849691508,0.730928911,1.368122104,13.72429948,3.28033427,1.623079759,1.747620841,13.33700587,14.26669809,-3434.205629,-3433.915343,-3434.163576,7.89908846,-1.144321004,4.521704732,3.377383728,1.261329689,0.79281413,31.4
00000029_LB-C,Brc1ccc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc1,65.79650116,-65.21617889,-0.29691,0.02982,-8.079336774,0.811443948,-3.633946413,8.890780722,0.742655057,1.346520151,13.65347444,3.222646102,1.599958125,1.727687045,13.31388424,14.24676429,-3545.096893,-3544.804157,-3545.074195,7.96575639,-0.617644357,4.291700374,3.674056017,1.572650283,0.635869278,36.2
00000030_LB-C,Brc1ccc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc1,56.17165375,-66.51698303,-0.29618,0.02651,-8.059472452,0.721374214,-3.669049119,8.780846666,0.766550308,1.304545819,13.5158557,3.242510424,1.589939987,1.720678042,13.3038661,14.23975529,-3469.885583,-3469.593903,-3469.864609,7.937021152,-0.570731904,4.253876528,3.683144624,1.594493192,0.627158526,30.7
00000031_LB-C,Brc1ccc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc1,61.52929688,-92.51239014,-0.29665,0.02569,-8.07226181,0.699060866,-3.686600472,8.771322676,0.774741937,1.290752381,13.47063197,3.229721066,1.555185417,1.694129661,13.26911153,14.21320691,-3430.565033,-3430.272937,-3430.544342,7.948341094,-0.563031077,4.255686086,3.692655008,1.602056723,0.624197624,33.5
00000032_LB-C,Brc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-138.9443054,-26.98609734,-0.29654,0.02956,-8.069268556,0.804368984,-3.632449786,8.87363754,0.743477035,1.345031458,13.64859356,3.23271432,1.803767835,1.895077143,13.51769395,14.41415439,-3935.407563,-3935.118376,-3935.386184,7.869183132,-0.581752521,4.225467826,3.643715306,1.571028555,0.636525668,46.6
00000033_LB-C,Brc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc1,-34.7526474,72.63946533,-0.29851,0.02667,-8.122875014,0.725728038,-3.698573488,8.848603052,0.772972059,1.293707823,13.4803218,3.179107862,1.754413315,1.850617819,13.46833943,14.36969507,-3668.680895,-3668.388924,-3668.662344,7.944939669,-0.504798681,4.224869175,3.720070494,1.637793255,0.610577676,45.4
00000034_LB-C,Brc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc1,-42.19248581,-78.89388275,-0.29801,0.02999,-8.109269314,0.816069886,-3.646599714,8.9253392,0.744940286,1.342389476,13.63993144,3.192713562,1.737869513,1.839390392,13.45179563,14.35846764,-3779.575499,-3779.283714,-3779.554097,7.939878349,-0.582378383,4.261128366,3.678749983,1.587983308,0.629729541,33.8
00000035_LB-C,Brc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc1,-48.71661377,-81.62561035,-0.29675,0.02923,-8.07498295,0.795389222,-3.639796864,8.870372172,0.746762422,1.339113982,13.62919228,3.226999926,1.72995453,1.83521405,13.44388065,14.3542913,-3704.358739,-3704.068443,-3704.337113,7.899360574,-0.588473736,4.243917155,3.655443419,1.57428457,0.635209173,45.3
00000036_LB-C,Brc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc1,-33.7746048,-102.6227341,-0.29834,0.0265,-8.118249076,0.7211021,-3.698573488,8.839351176,0.773781105,1.292355155,13.47588689,3.1837338,1.705862346,1.812950038,13.41978846,14.33202728,-3665.039955,-3664.747925,-3665.020947,7.946545142,-0.517234291,4.231889717,3.714655425,1.630319533,0.613376691,35.4
00000037_LB-C,Brc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-121.1922226,-41.09846878,-0.29706,0.02954,-8.083418484,0.803824756,-3.639796864,8.88724324,0.745344808,1.341660919,13.63754277,3.218564392,1.782953825,1.877534109,13.49687994,14.39661135,-3896.088404,-3895.798702,-3896.067635,7.883197003,-0.565153567,4.224175285,3.659021718,1.584740101,0.631018297,47
00000038_LB-C,Brc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc1,-27.16049004,67.38579559,-0.29768,0.02891,-8.100289552,0.786681574,-3.656803989,8.886971126,0.752349435,1.329169603,13.59658823,3.201693324,1.732971319,1.834502628,13.44689743,14.35357987,-3629.362965,-3629.071567,-3629.323254,7.929347537,-1.080591905,4.504969721,3.424377816,1.301491925,0.768348986,31.1
00000039_LB-C,Brc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc1,-25.50336647,-100.958847,-0.29844,0.02888,-8.120970216,0.785865232,-3.667552492,8.906835448,0.755090928,1.324343815,13.58076621,3.18101266,1.716114425,1.819972008,13.43004054,14.33904925,-3740.254102,-3739.961654,-3740.214698,7.957919507,-1.072238006,4.515078756,3.442840751,1.312618569,0.761835939,35.8
00000040_LB-C,Brc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc1,-35.9210968,-100.2912292,-0.29978,0.02679,-8.157433492,0.728993406,-3.714220043,8.886426898,0.776207957,1.288314544,13.46263918,3.144549384,1.703286263,1.810417568,13.41721238,14.32949481,-3665.042798,-3664.749627,-3665.00372,7.977593349,-1.063367089,4.520480219,3.45711313,1.321942649,0.756462469,36.3
00000041_LB-C,Brc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc1,-18.54300308,-108.6649323,-0.29947,0.02712,-8.148997958,0.737973168,-3.705512395,8.886971126,0.772525415,1.294455795,13.48277414,3.152984918,1.679399893,1.790511072,13.39332601,14.30958832,-3625.721171,-3625.428007,-3625.702742,7.97740287,-0.501478891,4.23944088,3.737961989,1.647901248,0.606832479,35.7
00000042_LB-C,Brc1ccc(N2[C]N3C=CC=CC3=N2)cc1,55.56522369,-132.51091,-0.30217,-0.01088,-8.222468738,-0.296060032,-4.259264385,7.926408706,1.144360187,0.873850743,12.10376137,3.079514138,1.456790614,1.599708717,13.17071673,14.11878596,-3200.502416,-3200.203099,-3200.51592,8.144834614,0.367462746,3.888685934,4.25614868,2.329167473,0.429337955,30.2
00000043_LB-C,Brc1ccc(N2[C]N3CCCC3=N2)cc1,99.45706177,-119.4006577,-0.2985,0.02901,-8.1226029,0.789402714,-3.666600093,8.912005614,0.754260984,1.325801045,13.58554394,3.179379976,1.449006432,1.622928519,13.16293255,14.14200576,-3163.61997,-3163.324765,-3163.578608,8.032941337,-1.125517927,4.579229632,3.453711705,1.302416072,0.767803793,29.3
00000044_LB-C,Brc1ccc(N2[C]N3CCOC3=N2)cc1,71.58431244,-151.9120789,-0.29722,0.02843,-8.087772308,0.773620102,-3.657076103,8.86139241,0.754633414,1.325146728,13.58339867,3.214210568,1.413164634,1.593794343,13.12709075,14.11287159,-3199.512881,-3199.21833,-3199.489808,8.015145081,-0.627848632,4.321496857,3.693648225,1.578508288,0.633509502,29
00000045_LB-C,Brc1ccc(N2[C]N3CCOCC3=N2)cc1,103.2643967,-114.2470169,-0.30336,0.02542,-8.254850304,0.691713788,-3.781568258,8.946564092,0.799203937,1.251245087,13.34110176,3.047132572,1.467106905,1.618754215,13.18103302,14.13783146,-3238.83838,-3238.538143,-3238.801031,8.169869102,-1.016318579,4.59309384,3.576775262,1.392669268,0.718045571,30.2
00000046_LB-C,Brc1ccc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc1,52.99050522,-27.54733658,-0.29839,0.02773,-8.119609646,0.754572122,-3.682518762,8.874181768,0.764067313,1.308785212,13.52975514,3.18237323,1.610168581,1.740390362,13.3240947,14.25946761,-3433.98906,-3433.695508,-3433.967647,7.987960893,-0.582677708,4.285319301,3.702641592,1.599595479,0.625158056,29.2
00000047_LB-C,Brc1ccc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc1,54.90760803,-72.37451935,-0.29935,0.02776,-8.14573259,0.755388464,-3.695172063,8.901121054,0.766998701,1.303783173,13.51335525,3.156250286,1.575451878,1.713446782,13.28937799,14.23252403,-3394.669532,-3394.375103,-3394.62925,8.011825291,-1.096129615,4.553977453,3.457847838,1.312776775,0.761744128,29.3
00000048_LB-C,Brc1ccc(N2[C]OC(Cc3ccccc3)=N2)cc1,65.19164276,-106.5473785,-0.31404,0.01692,-8.545468056,0.460416888,-4.042525584,9.005884944,0.907296351,1.10217571,12.85235686,2.75651482,1.524215024,1.629238645,13.23814114,14.14831589,-3337.108023,-3336.796263,-3337.080444,8.483426064,-0.750463201,4.616944632,3.866481432,1.619001293,0.617664732,27.6
00000049_LB-C,Brc1ccc(N2[C]OC(c3ccccc3)=N2)cc1,65.96957397,-121.7632828,-0.31001,-0.00727,-8.435806114,-0.197826878,-4.316816496,8.237979236,1.131036151,0.884145037,12.13751266,2.866176762,1.499473845,1.59413799,13.21339996,14.11321524,-3297.793988,-3297.486913,-3297.806083,8.355940655,0.329121883,4.013409386,4.342531269,2.349321488,0.425654814,27.6
00000050_LB-C,Brc1ccc(N2[C]OC=N2)cc1,45.43599701,-184.1954956,-0.32025,0.01167,-8.71445085,0.317557038,-4.198446906,9.032007888,0.975804973,1.024794942,12.59865313,2.587532026,1.322621135,1.462195009,13.03654725,13.98127225,-3066.732283,-3066.411561,-3066.706391,8.727294631,-0.704557569,4.7159261,4.011368531,1.706035798,0.586154172,27.6
00000051_LB-C,Brc1ccc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc1,-43.09197998,-48.06660843,-0.30635,0.024,-8.33621239,0.6530736,-3.841569395,8.98928599,0.820846919,1.218253948,13.23293567,2.965770486,1.674550496,1.824222055,13.38847661,14.3432993,-3914.417178,-3914.114879,-3914.401428,8.225979009,-0.42857955,4.327279279,3.898699729,1.756283637,0.569384113,28.7
00000052_LB-C,Brc1ccc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc1,-23.15832329,-70.90471649,-0.29972,0.00789,-8.155800808,0.214697946,-3.970551431,8.370498754,0.941716804,1.061890364,12.72027569,3.146182068,1.617098453,1.964092651,13.33102457,14.4831699,-3835.785979,-3835.487659,-3835.786279,8.117704848,0.00816342,4.054770714,4.062934134,2.035556995,0.491266028,29.1
00000053_LB-C,Brc1ccc(N2[C]SC=C2)cc1,49.18810272,-169.7984772,-0.31644,0.01729,-8.610775416,0.470485106,-4.070145155,9.081260522,0.91210254,1.096367958,12.83331533,2.69120746,1.33959167,2.535755751,13.05351778,15.054833,-3373.676054,-3373.364766,-3373.650826,8.470582283,-0.686489199,4.578535741,3.892046542,1.654243533,0.604505915,29.5
00000054_LB-C,CC(C)(C)[C@@H]1CCC2=NN(C3CCCCC3)[C]N21,-30.13168907,168.1973419,-0.30232,0.0821,-8.226550448,2.23405594,-2.996247254,10.46060639,0.429109808,2.330405832,16.87928191,3.075432428,1.64921342,3.014408184,13.36313954,15.53348543,-750.917707,-750.62123,-750.841462,8.067554238,-2.074733193,5.071143715,2.996410522,0.885251585,1.129622378,31.7
00000055_LB-C,CC(C)(C)[C@@H]1CCC2=NN(Cc3ccccc3)[C]N21,-26.79935265,129.7081604,-0.30733,0.05377,-8.362879562,1.463156978,-3.449861292,9.82603654,0.605612593,1.651220618,14.65247774,2.939103314,1.626415123,2.861795361,13.34034124,15.38087261,-786.593314,-786.292448,-786.541482,8.186985072,-1.410421285,4.798703179,3.388281894,1.196203825,0.835977932,34.1
00000056_LB-C,CC(C)(C)[C@@H]1CCC2=NN(Cc3ccccn3)[C]N21,-33.72264481,131.1413422,-0.30993,0.03599,-8.433629202,0.979338286,-3.727145458,9.412967488,0.737897655,1.355201489,13.68193743,2.868353674,1.617841032,1.729126068,13.33176715,14.24820331,-802.633495,-802.304362,-802.597885,8.956169716,-0.968997954,4.962583835,3.993585881,1.606897608,0.622317187,33
00000057_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-7.38568449,85.39315033,-0.31567,0.0195,-8.589822638,0.5306223,-4.029600169,9.120444938,0.890180119,1.123368157,12.92183927,2.712160238,1.610373412,2.637516602,13.32429953,15.15659385,-2126.097791,-2125.791473,-2126.083476,8.335341625,-0.389531191,4.362436408,3.972905217,1.809078046,0.552767749,39.8
00000058_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-0.673699856,84.7533493,-0.32379,0.02257,-8.810779206,0.614161298,-4.098308954,9.424940504,0.891047337,1.122274831,12.91825465,2.49120367,1.603210531,1.674554765,13.31713665,14.19363201,-1243.508688,-1243.168381,-1243.488453,9.2602299,-0.550622679,4.905426289,4.35480361,1.932993523,0.517332308,39.5
00000059_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3c(F)cccc3F)[C]N21,-2.470053196,88.30635834,-0.31177,0.03609,-8.483698178,0.982059426,-3.750819376,9.465757604,0.74313365,1.345652966,13.65063126,2.818284698,1.596921823,2.726429416,13.31084794,15.24550666,-945.776187,-945.471873,-945.742216,8.28080998,-0.924398469,4.602604225,3.678205755,1.469732886,0.680395744,39
00000060_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,8.023077011,116.7403641,-0.32681,0.01008,-8.892957634,0.274290912,-4.309333361,9.167248546,1.012864107,0.987299277,12.47571833,2.409025242,1.673767619,1.746719013,13.38769373,14.26579626,-1421.485874,-1421.166648,-1421.481747,8.686586376,-0.112301448,4.399443912,4.287142464,2.088853827,0.47873144,43
00000061_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-7.903544903,91.06273651,-0.31373,0.02119,-8.537032522,0.576609566,-3.980211478,9.113642088,0.869141187,1.150561053,13.01099501,2.764950354,1.605872381,1.761024671,13.3197985,14.28010192,-1666.49992,-1666.177801,-1666.485946,8.765308957,-0.380252104,4.57278053,4.192528426,1.921948199,0.520305386,37.2
00000062_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-4.403791428,89.41986084,-0.31116,0.02487,-8.467099224,0.676747518,-3.895175853,9.143846742,0.829650548,1.205326751,13.19055204,2.834883652,1.605047682,1.727794231,13.3189738,14.24687148,-1045.030349,-1044.722524,-1045.01066,8.376349205,-0.535765255,4.45605723,3.920291975,1.7244717,0.579887742,36.6
00000063_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3cc(F)cc(F)c3)[C]N21,-5.046223164,90.26335144,-0.31288,0.02551,-8.513902832,0.694162814,-3.909870009,9.208065646,0.830092013,1.204685727,13.18845036,2.788080044,1.603377877,1.750144391,13.31730399,14.26922164,-945.789186,-945.480724,-945.768748,8.393682867,-0.556146593,4.47491473,3.918768137,1.715869982,0.58279474,36.7
00000064_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,1.824031353,98.27984619,-0.33714,-0.04531,-9.174051396,-1.232948534,-5.203499965,7.941102862,1.704826921,0.586569808,11.16187045,2.12793148,1.688494635,2.19057912,13.40242075,14.70965637,-1156.318248,-1155.991097,-1156.36388,8.902236721,1.241710605,3.830263058,5.071973663,3.358113587,0.297786234,38.9
00000065_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3ccc(Br)cc3)[C]N21,-7.178186893,93.78987122,-0.29808,0.02923,-8.111174112,0.795389222,-3.657892445,8.906563334,0.751141413,1.331307238,13.60359677,3.190808764,1.603142163,1.733414514,13.31706828,14.25249176,-3320.89326,-3320.599913,-3320.852866,7.982382556,-1.099177292,4.540779924,3.441602632,1.304250468,0.766723896,36.5
00000066_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3ccc(C#N)cc3)[C]N21,-5.37136507,95.26512909,-0.314,0.00164,-8.5443796,0.044626696,-4.249876452,8.589006296,1.051428375,0.951087135,12.35699173,2.757603276,1.623137385,1.74750736,13.3370635,14.26658461,-839.520302,-839.211595,-839.522649,8.40034966,0.063865156,4.168242252,4.232107408,2.148475548,0.465446303,36.5
00000067_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,1.622600555,110.0885239,-0.31466,0.01851,-8.562339124,0.503683014,-4.029328055,9.066022138,0.895402875,1.116815713,12.90035616,2.739643752,1.641970095,1.75559936,13.35589621,14.27467661,-1084.383741,-1084.075436,-1084.344506,8.389410677,-1.067639279,4.728524978,3.660885699,1.417152723,0.705640249,36.6
00000068_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3ccc(Cl)cc3)[C]N21,-7.369814396,93.560112,-0.29783,0.03074,-8.104371262,0.836478436,-3.633946413,8.940849698,0.738496171,1.354103162,13.67833641,3.197611614,1.602535248,1.736296239,13.31646136,14.25537348,-1206.889779,-1206.596312,-1206.847191,7.985647924,-1.158879103,4.572263514,3.41338441,1.27411654,0.784857561,36.5
00000069_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3ccc(F)cc3)[C]N21,-6.784309864,93.53670502,-0.29782,0.03871,-8.104099148,1.053353294,-3.525372927,9.157452442,0.678586886,1.473650641,14.07028962,3.197883728,1.599168926,1.742606989,13.31309504,14.26168423,-846.533427,-846.239219,-846.487867,8.005811571,-1.239751384,4.622781478,3.383030094,1.237879475,0.807833089,36.4
00000070_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3ccc(O)cc3)[C]N21,-7.262872219,95.35409546,-0.28021,0.04758,-7.624906394,1.294718412,-3.165093991,8.919624806,0.561560614,1.780751667,15.07716349,3.677076482,1.603991547,1.764266392,13.31791766,14.28334364,-822.510752,-822.233387,-822.468978,7.547489961,-1.136729024,4.342109492,3.205380469,1.183118939,0.845223559,36.5
00000071_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-2.241706848,97.06944275,-0.32241,-0.02482,-8.773227474,-0.675386948,-4.724307211,8.097840526,1.378088303,0.725642905,11.61784114,2.528755402,1.647546602,1.736897091,13.36147272,14.25597434,-951.802509,-951.487001,-951.826442,8.585414391,0.651250436,3.967081977,4.618332414,2.688247231,0.371989595,36.6
00000072_LB-C,CC(C)(C)[C@@H]1CCC2=NN(c3ccccc3)[C]N21,-7.029252529,94.91220093,-0.29754,0.03996,-8.096479956,1.087367544,-3.504556206,9.1838475,0.668669324,1.495507516,14.14195046,3.20550292,1.598568868,1.776029875,13.31249498,14.29510712,-747.278201,-746.985308,-747.221086,7.97002858,-1.554179111,4.762103846,3.207924735,1.080486843,0.925508724,36.5
00000073_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(C3CCCCC3)[C]N21,-29.46946144,168.4250946,-0.31718,0.06053,-8.630911852,1.647106042,-3.491902905,10.27801789,0.593177888,1.685834924,14.76596561,2.671071024,1.666953988,2.653144828,13.3808801,15.17222207,-843.149373,-842.838931,-843.096046,8.447561439,-1.451102328,4.949331883,3.498229555,1.23628909,0.8088723,31.5
00000074_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccc3)[C]N21,-27.08420372,131.437912,-0.32148,0.04434,-8.747920872,1.206553476,-3.770683698,9.954474348,0.71415401,1.400258188,13.82966215,2.554062004,1.639933569,2.522455733,13.35385968,15.04153298,-878.825255,-878.510848,-878.783602,8.55545464,-1.133436444,4.844445542,3.711009098,1.421379227,0.703542011,34.2
00000075_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccn3)[C]N21,-33.58431625,131.4453735,-0.32481,0.02894,-8.838534834,0.787497916,-4.025518459,9.62603275,0.841717418,1.188047174,13.13389852,2.463448042,1.632991237,2.453098955,13.34691735,14.9721762,-894.864412,-894.546227,-894.836041,8.658259309,-0.772014629,4.715136969,3.94312234,1.648755263,0.606518155,32.9
00000076_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-8.170127869,86.29401398,-0.32898,0.01235,-8.952006372,0.33606079,-4.307972791,9.288067162,0.999057675,1.000943214,12.52045189,2.349976504,1.627010873,2.332603454,13.34093699,14.8516807,-2218.328416,-2218.009492,-2218.320525,8.678368534,-0.214725157,4.446546845,4.231821688,2.013732838,0.496590204,39.9
00000077_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-0.803419113,84.28829193,-0.33786,0.01522,-9.193643604,0.414157508,-4.389743048,9.607801112,1.0028228,0.997185146,12.50813054,2.108339272,1.619144447,1.693424198,13.33307056,14.21250144,-1335.738591,-1335.386466,-1335.725988,9.581814225,-0.342945274,4.96237975,4.619434475,2.150094909,0.465095748,34.8
00000078_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)cccc3F)[C]N21,-2.411404371,91.23861694,-0.32613,0.02795,-8.874453882,0.76055863,-4.056947626,9.635012512,0.854115343,1.170802056,13.07735798,2.427528994,1.612540515,1.693865998,13.32646663,14.21294324,-1038.007127,-1037.665729,-1037.981722,9.289917537,-0.691305617,4.990611577,4.29930596,1.851880421,0.539991669,34.8
00000079_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,7.894746304,117.4875565,-0.33871,0.00068,-9.216773294,0.018503752,-4.599134771,9.235277046,1.145176292,0.873227997,12.10171961,2.085209582,1.688509164,1.738895962,13.40243528,14.25797321,-1513.71528,-1513.384505,-1513.721065,9.000850835,0.157417949,4.421716443,4.579134392,2.371078296,0.421749042,38.6
00000080_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-8.054507256,87.84100342,-0.32513,0.00937,-8.847242482,0.254970818,-4.296135832,9.1022133,1.013862369,0.986327168,12.47253113,2.454740394,1.623109754,1.737028356,13.33703587,14.2561056,-1758.729553,-1758.400595,-1758.72781,8.951407721,-0.04742947,4.499418596,4.451989126,2.20252981,0.454023367,41.5
00000081_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-2.382160425,90.91462708,-0.32196,0.01329,-8.760982344,0.361639506,-4.199671419,9.12262185,0.966676045,1.034472722,12.6303831,2.541000532,1.62240398,1.712697815,13.33633009,14.23177506,-1137.260062,-1136.941479,-1137.25274,8.669089446,-0.199241871,4.434165659,4.234923788,2.02231726,0.494482256,36.6
00000082_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(F)cc(F)c3)[C]N21,-2.492148876,91.41677856,-0.32439,0.01416,-8.827106046,0.385313424,-4.220896311,9.21241947,0.966953672,1.03417571,12.6294093,2.47487683,1.620567196,1.732366439,13.33449331,14.25144368,-1038.019063,-1037.699239,-1038.010742,8.702858794,-0.226426059,4.464642426,4.238216367,2.011636796,0.49710763,36.6
00000083_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,1.468628526,98.63840485,-0.35038,-0.05093,-9.534330332,-1.385876602,-5.460103467,8.14845373,1.829348908,0.546642576,11.03096341,1.767652544,1.704585301,1.969020891,13.41851142,14.48809814,-1248.546734,-1248.206897,-1248.59821,9.247440542,1.400734026,3.923353258,5.324087284,3.612458979,0.276819752,38.8
00000084_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Br)cc3)[C]N21,-3.678637981,94.22696686,-0.30788,0.01834,-8.377845832,0.499057076,-3.939394378,8.876902908,0.874112752,1.144017173,12.98953997,2.924137044,1.615798466,1.720468782,13.32972458,14.23954603,-3413.123539,-3412.8202,-3413.112742,8.254278865,-0.293801486,4.274040175,3.980238689,1.853316695,0.539573189,36.4
00000086_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,3.094002485,108.9867477,-0.32717,0.00708,-8.902753738,0.192656712,-4.355048513,9.09541045,1.042638353,0.959105328,12.38328051,2.399229138,1.651467469,1.738344992,13.36539358,14.25742224,-1176.613558,-1176.293069,-1176.61218,8.720954375,-0.037497309,4.379225842,4.341728533,2.152276148,0.464624394,40.7
00000087_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Cl)cc3)[C]N21,-3.834213257,94.13994598,-0.30811,0.01971,-8.384104454,0.536336694,-3.92388388,8.920441148,0.863010273,1.158734758,13.03779364,2.917878422,1.615823767,1.722375366,13.32974988,14.24145261,-1299.120113,-1298.816317,-1299.107145,8.266714474,-0.352877435,4.309795955,3.95691852,1.81646699,0.550519225,36.3
00000088_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(F)cc3)[C]N21,-3.274491549,93.68808746,-0.3091,0.02688,-8.41104374,0.731442432,-3.839800654,9.142486172,0.806348994,1.240157806,13.30475055,2.890939136,1.615142652,1.727212998,13.32906877,14.24629024,-938.763981,-938.458584,-938.726814,8.310279926,-1.011366104,4.660823015,3.649456911,1.428775101,0.699900215,36.3
00000089_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(O)cc3)[C]N21,-4.077182293,96.07016754,-0.29116,0.03358,-7.922871224,0.913758812,-3.504556206,8.836630036,0.69494333,1.438966254,13.95657198,3.379111652,1.619280115,1.757587469,13.33320623,14.27666471,-914.741642,-914.45342,-914.714298,7.842924131,-0.744068522,4.293496326,3.549427805,1.467153665,0.681591863,40.5
00000090_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-2.056128979,96.9648819,-0.33445,-0.03123,-9.10085273,-0.849812022,-4.975332376,8.251040708,1.500049092,0.666644849,11.42440773,2.201130146,1.661290504,1.721818065,13.37521662,14.24089531,-1044.031956,-1043.704736,-1044.062684,8.904114308,0.836151899,4.033981204,4.870133104,2.939800069,0.340159187,36.5
00000091_LB-C,CC(C)(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccccc3)[C]N21,-4.357234001,95.45052338,-0.31018,0.02669,-8.440432052,0.726272266,-3.857079893,9.166704318,0.811472956,1.232326959,13.27907602,2.861550824,1.613168158,1.753615897,13.32709427,14.27269314,-839.508846,-839.203519,-839.461697,8.308375128,-1.282990299,4.795682713,3.512692415,1.286470429,0.777320626,40.6
00000092_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C3CCCCC3)[C]N21,-28.39882088,168.0301971,-0.31113,0.06846,-8.466282882,1.862892444,-3.301695219,10.32917533,0.527689335,1.895054407,15.45192108,2.835699994,1.680839306,2.741039165,13.39476542,15.26011641,-1088.021054,-1087.717432,-1087.959831,8.261979691,-1.665963542,4.963971617,3.298008074,1.095580122,0.912758437,37.6
00000094_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccn3)[C]N21,0.24198842,111.374115,-0.32001,0.03365,-8.707920114,0.91566361,-3.896128252,9.623583724,0.788677887,1.267944767,13.39585401,2.594062762,1.650482236,2.561433081,13.36440835,15.08051033,-1139.737707,-1139.424083,-1139.704409,8.534148114,-0.906085197,4.720116655,3.814031458,1.540940301,0.648954407,32.3
00000095_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,5.110486984,107.383461,-0.32524,0.01503,-8.850235736,0.408987342,-4.220624197,9.259223078,0.961941864,1.039563863,12.64707512,2.45174714,1.64509224,2.442057036,13.35901835,14.96113428,-2463.201785,-2462.885622,-2463.191608,8.603237858,-0.276930418,4.440084138,4.16315372,1.9517478,0.512361279,35.5
00000096_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,5.193394661,113.2577057,-0.3328,0.01719,-9.05595392,0.467763966,-4.294094977,9.523717886,0.968070027,1.032983123,12.62549924,2.246028956,1.638026529,1.699256113,13.35195264,14.21833336,-1580.612554,-1580.263027,-1580.598046,9.511119008,-0.394782991,4.952951,4.558168008,2.097425918,0.476774885,39.1
00000097_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)cccc3F)[C]N21,4.784351349,111.6563797,-0.32161,0.03086,-8.751458354,0.839743804,-3.955857275,9.591202158,0.815789644,1.225806196,13.25769678,2.550524522,1.631858252,1.712533713,13.34578437,14.23161096,-1282.880227,-1282.540691,-1282.851744,9.23924991,-0.775062306,5.007156108,4.232093802,1.788502052,0.559127119,34.7
00000098_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,7.991593838,118.9416656,-0.33497,0.00335,-9.115002658,0.09115819,-4.511922234,9.206160848,1.105642329,0.904451624,12.20409066,2.186980218,1.7042156,1.758699711,13.41814171,14.27777696,-1758.589017,-1758.261949,-1758.59189,8.899978175,0.078178352,4.410899912,4.489078264,2.284321121,0.437766823,38.7
00000099_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,4.78644228,108.0913544,-0.32138,0.01372,-8.745199732,0.373340408,-4.185929662,9.11854014,0.960790152,1.040810002,12.65116076,2.556783144,1.640953131,1.761807631,13.35487925,14.28088488,-2003.603198,-2003.276917,-2003.597051,8.878562803,-0.167268476,4.52291564,4.355647164,2.097282343,0.476807524,37.2
00000100_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,5.007898808,112.3054428,-0.31932,0.01585,-8.689144248,0.43130069,-4.128921779,9.120444938,0.934603255,1.069972734,12.74677487,2.612838628,1.640688117,1.734504283,13.35461423,14.25358153,-1382.134038,-1381.818113,-1382.123975,8.596761545,-0.273828318,4.435294932,4.161466613,1.952272018,0.512223702,40.7
00000101_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)cc(F)c3)[C]N21,4.663939953,111.4133301,-0.32105,0.01732,-8.73621997,0.471301448,-4.132459261,9.207521418,0.927351606,1.078339644,12.77420696,2.565762906,1.638857643,1.755466232,13.35278376,14.27454348,-1282.892549,-1282.576058,-1282.880812,8.612163197,-0.319380202,4.4657717,4.146391498,1.924926262,0.519500419,36.7
00000102_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,1.53843677,106.5850372,-0.34626,-0.04905,-9.422219364,-1.33471917,-5.378469267,8.087500194,1.788434681,0.559148182,11.0719648,1.879763512,1.719108487,2.0398033,13.4330346,14.55888055,-1493.420711,-1493.084919,-1493.470268,9.137370429,1.34851535,3.89442754,5.242942889,3.529202927,0.283350099,38.9
00000103_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Br)cc3)[C]N21,4.120306015,109.5297165,-0.30548,0.02073,-8.312538472,0.564092322,-3.874223075,8.876630794,0.845456164,1.182793435,13.1166734,2.989444404,1.638341298,1.741135339,13.35226741,14.26021258,-3657.997325,-3657.696466,-3657.962981,8.186794593,-0.934548322,4.560671457,3.626123136,1.441538721,0.693703184,40.5
00000105_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,7.857224941,117.4191132,-0.32305,0.01123,-8.79064277,0.305584022,-4.242529374,9.096226792,0.989369323,1.010744902,12.55258811,2.511340106,1.674452361,1.761516623,13.38837848,14.28059387,-1421.487171,-1421.170755,-1421.453549,8.610122342,-0.914901691,4.762512017,3.847610326,1.554232847,0.643404238,36.4
00000106_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Cl)cc3)[C]N21,4.157754421,109.3231888,-0.30559,0.02213,-8.315531726,0.602188282,-3.856671722,8.917720008,0.833952891,1.199108499,13.17016463,2.98645115,1.637709389,1.743455618,13.3516355,14.26253286,-1543.993882,-1543.692645,-1543.957469,8.197080502,-0.990848708,4.593964605,3.603115897,1.412989137,0.707719524,40.5
00000107_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(F)cc3)[C]N21,3.618173122,110.2239914,-0.30565,0.02994,-8.31716441,0.814709316,-3.751227547,9.131873726,0.770472114,1.297905507,13.4940845,2.984818466,1.634564654,1.75038048,13.34849077,14.26945773,-1183.637259,-1183.33531,-1183.597489,8.216455019,-1.082197378,4.649326198,3.56712882,1.368414204,0.730772888,36.4
00000108_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(O)cc3)[C]N21,1.807179213,108.8543625,-0.28807,0.03837,-7.838787998,1.044101418,-3.39734329,8.882889416,0.649672696,1.539236613,14.28532245,3.463194878,1.638465207,1.776925459,13.35239132,14.29600271,-1159.615345,-1159.33021,-1159.569114,7.758922539,-1.258010233,4.508466386,3.250456153,1.171736051,0.853434525,40.2
00000109_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,1.906235218,107.8561401,-0.33147,-0.02968,-9.019762758,-0.807634352,-4.913698555,8.212128406,1.470047246,0.680250246,11.46901493,2.282220118,1.678778566,1.742458311,13.39270468,14.26153556,-1288.905988,-1288.581703,-1288.935111,8.824248849,0.792477602,4.015885623,4.808363226,2.878612475,0.347389587,40.5
00000110_LB-C,CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccccc3)[C]N21,1.980869532,110.0885696,-0.3058,0.03137,-8.32124612,0.853621618,-3.733812251,9.174867738,0.75975776,1.316208998,13.55409507,2.980736756,1.633207313,1.779880658,13.34713343,14.2989579,-1084.382166,-1084.08118,-1084.331285,8.19025044,-1.384543243,4.787396842,3.402853599,1.209364191,0.826880776,36.5
00000111_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(C3CCCCC3)[C]N21,62.89183807,90.23074341,-0.29892,0.08223,-8.134031688,2.237593422,-2.948219133,10.37162511,0.419027682,2.386477178,17.0631197,3.167951188,1.713938879,3.037661461,13.42786499,15.55673871,-904.774072,-904.48362,-904.699532,7.903605553,-2.028337756,4.965971654,2.937633898,0.86888262,1.150903445,37.9
00000112_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccc3)[C]N21,45.25965881,172.8770599,-0.30949,0.05091,-8.421656186,1.385332374,-3.518161906,9.80698856,0.631053209,1.584652429,14.43422458,2.88032669,1.694023749,2.79377504,13.40794986,15.31285229,-940.450307,-940.149447,-940.402033,8.186821804,-1.313603124,4.750212464,3.43660934,1.24313216,0.804419701,38.2
00000113_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccn3)[C]N21,13.25881863,168.6254883,-0.31174,0.03692,-8.482881836,1.004644888,-3.739118474,9.487526724,0.736809886,1.357202203,13.68849705,2.81910104,1.685642106,2.734847794,13.39956822,15.25392504,-956.490924,-956.187299,-956.454784,8.262061325,-0.983419996,4.62274066,3.639320664,1.432554395,0.698053773,36.2
00000114_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,8.985427856,167.0861969,-0.31548,0.02004,-8.584652472,0.545316456,-4.019668008,9.129968928,0.884873269,1.130105333,12.94392805,2.717330404,1.678925403,2.674734972,13.39285152,15.19381222,-2279.955255,-2279.649586,-2279.940775,8.317681427,-0.394021072,4.355851249,3.961830177,1.801725708,0.55502344,35.4
00000115_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-5.245400429,119.8574295,-0.3253,0.02145,-8.85186842,0.58368453,-4.134091945,9.43555295,0.905655254,1.104172913,12.85890497,2.450114456,1.673478279,2.419775194,13.38740439,14.93885244,-1397.365194,-1397.048771,-1397.346524,8.610312822,-0.508036838,4.55917483,4.051137992,1.799856294,0.555599913,38.9
00000116_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3c(F)cccc3F)[C]N21,8.324518204,169.1408691,-0.3117,0.03622,-8.48179338,0.985596908,-3.748098236,9.467390288,0.741927815,1.347840018,13.65780181,2.820189496,1.667682218,1.756985267,13.38160833,14.27606251,-1099.633588,-1099.30798,-1099.600128,8.860249531,-0.910493444,4.885371488,3.974878044,1.617037261,0.618414939,35
00000117_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,35.19203568,155.0569305,-0.32513,0.01066,-8.847242482,0.290073524,-4.278584479,9.137316006,1.00173208,0.998270915,12.51169038,2.454740394,1.73313843,1.800013747,13.44706454,14.31909099,-1575.343232,-1575.026734,-1575.339145,8.612353677,-0.111212992,4.361783334,4.250570343,2.071096482,0.482836029,38.7
00000118_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,9.741901398,167.581192,-0.31352,0.02011,-8.531318128,0.547221254,-3.992048437,9.078539382,0.877699047,1.139342698,12.97421405,2.770664748,1.675705533,1.791263904,13.38963165,14.31034115,-1820.359013,-1820.053756,-1820.347026,8.30647033,-0.326183052,4.316326691,3.990143639,1.844305054,0.542209651,37.1
00000119_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,8.313793182,168.8916779,-0.31214,0.02307,-8.493766396,0.627766998,-3.932999699,9.121533394,0.847910432,1.179369852,13.1054487,2.80821648,1.675473846,1.77831564,13.38939996,14.29739289,-1198.885937,-1198.578011,-1198.869101,8.379097556,-0.45813113,4.418614343,3.960483213,1.774926036,0.563403759,36.7
00000120_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)cc(F)c3)[C]N21,8.61594677,168.9439697,-0.31591,0.02238,-8.596353374,0.608991132,-3.993681121,9.205344506,0.866316784,1.154312162,13.02329354,2.705629502,1.674592683,1.791201628,13.3885188,14.31027887,-1099.647288,-1099.33679,-1099.63097,8.449085277,-0.444035625,4.446560451,4.002524826,1.801415404,0.555119046,36.7
00000121_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,12.17882156,166.2048798,-0.33373,-0.04545,-9.081260522,-1.23675813,-5.159009326,7.844502392,1.696435025,0.589471442,11.17138387,2.220722354,1.746136052,2.267555552,13.46006217,14.7866328,-1310.176702,-1309.854444,-1310.222855,8.769091341,1.255887744,3.756601798,5.012489543,3.344119601,0.299032367,38.9
00000122_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Br)cc3)[C]N21,10.34326077,168.8778534,-0.30129,0.0257,-8.198522706,0.69933298,-3.749594863,8.897855686,0.790047745,1.265746288,13.38864598,3.10346017,1.674746495,1.779079545,13.38867261,14.29815679,-3474.750449,-3474.454573,-3474.713764,8.051200186,-0.998250209,4.524725198,3.526474989,1.374229959,0.72768025,40.5
00000123_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C#N)cc3)[C]N21,11.47686481,168.2202301,-0.31687,-0.0011,-8.622476318,-0.02993254,-4.326204429,8.592543778,1.089086378,0.918200815,12.24916931,2.679506558,1.691632751,1.791813134,13.40555887,14.31089038,-993.378266,-993.067541,-993.384036,8.455262265,0.157009778,4.149126244,4.306136022,2.234543654,0.447518668,36.4
00000124_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,17.66445541,169.0384216,-0.31802,0.01515,-8.653769428,0.41225271,-4.120758359,9.066022138,0.936499448,1.067806289,12.73967188,2.648213448,1.708077261,1.796750656,13.42200338,14.3158279,-1238.240848,-1237.930169,-1238.205328,8.454010541,-0.966548928,4.710279734,3.743730806,1.487758811,0.67215196,40.6
00000125_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Cl)cc3)[C]N21,10.31304169,168.8136444,-0.30115,0.02716,-8.19471311,0.739061624,-3.727825743,8.933774734,0.777761091,1.28574187,13.45420431,3.107269766,1.674233813,1.781274586,13.38815993,14.30035183,-1360.746985,-1360.450952,-1360.708175,8.055472376,-1.056074434,4.555773405,3.499698971,1.344216645,0.743927702,40.5
00000126_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(F)cc3)[C]N21,11.04408073,168.3562164,-0.29763,0.03887,-8.098928982,1.057707118,-3.520610932,9.1566361,0.676815219,1.477508147,14.082937,3.203053894,1.669536457,1.793940532,13.38346257,14.31301778,-1000.392913,-1000.099813,-1000.348215,7.97566134,-1.216295157,4.595978249,3.379683091,1.24263619,0.804740767,36.3
00000127_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(O)cc3)[C]N21,11.33171749,169.3045197,-0.27907,0.04906,-7.593885398,1.334991284,-3.129447057,8.928876682,0.548413828,1.823440528,15.21712492,3.708097478,1.673281358,1.813264088,13.38720747,14.33234133,-976.367997,-976.09261,-976.315083,7.493665812,-1.43986402,4.466764916,3.026900896,1.0255889,0.975049554,40.4
00000128_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,11.88679218,167.2225647,-0.32401,-0.02621,-8.816765714,-0.713210794,-4.764988254,8.10355492,1.400935348,0.713808815,11.57904142,2.485217162,1.711857673,1.785887831,13.42578379,14.30496508,-1105.660057,-1105.34385,-1105.685796,8.60443516,0.700394225,3.952020468,4.652414692,2.738467911,0.36516769,36.3
00000129_LB-C,CC(C)(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccccc3)[C]N21,11.91280079,168.4970856,-0.30044,0.03664,-8.175393016,0.997025696,-3.58918366,9.172418712,0.702226956,1.424041033,13.90763755,3.12658986,1.669020173,1.812904932,13.38294629,14.33198218,-901.134915,-900.840069,-901.104225,8.023172444,-0.835117866,4.429145155,3.594027289,1.458185689,0.685783716,36.5
00000130_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C3CCCCC3)[C]N21,88.36217499,102.3015442,-0.30279,0.0442,-8.239339806,1.20274388,-3.518297963,9.442083686,0.655491996,1.525571642,14.24051992,3.06264307,1.768127225,2.979933557,13.48205334,15.4990108,-1021.286339,-1020.992879,-1021.24482,7.985457444,-1.129790117,4.55762378,3.427833664,1.289053703,0.77576287,35.6
00000131_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccc3)[C]N21,-43.58681488,61.14881897,-0.3077,0.0438,-8.37294778,1.19185932,-3.59054423,9.5648071,0.673929319,1.483835132,14.10368091,2.929035096,1.745808836,2.835598609,13.45973495,15.35467586,-1056.962269,-1056.664408,-1056.921105,8.105214815,-1.12013007,4.612672443,3.492542373,1.322210972,0.756308956,37.8
00000132_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-43.7428894,62.43656921,-0.30954,0.03484,-8.423016756,0.948045176,-3.73748579,9.371061932,0.745315746,1.341713234,13.63771429,2.87896612,1.736518905,2.789162804,13.45044502,15.30824005,-1073.001352,-1072.700009,-1072.968002,8.19996491,-0.90750019,4.55373255,3.64623236,1.459792629,0.685028805,32.2
00000133_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-21.70687866,61.09697723,-0.31518,0.01937,-8.576489052,0.527084818,-4.024702117,9.10357387,0.88966308,1.124021017,12.92397977,2.725493824,1.7285861,2.683855952,13.44251221,15.2029332,-2396.467651,-2396.163197,-2396.428165,8.284619576,-1.07446934,4.679544458,3.605075118,1.388657242,0.720120106,35.5
00000134_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-16.27012825,63.42243576,-0.32289,0.02315,-8.786288946,0.62994391,-4.078172518,9.416232856,0.883128707,1.132337781,12.95124745,2.51569393,1.724771979,1.772881074,13.43869809,14.29195832,-1513.878307,-1513.536803,-1513.858476,9.292801946,-0.539629273,4.916215609,4.376586336,1.948094783,0.513322046,34.9
00000135_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,-19.26493835,63.67405319,-0.31117,0.03396,-8.467371338,0.924099144,-3.771636097,9.391470482,0.757348856,1.320395472,13.56782101,2.834611538,1.721142183,1.797225692,13.4350683,14.31630294,-1216.147288,-1215.824579,-1216.11706,8.781363683,-0.822546199,4.801954941,3.979408742,1.648879897,0.60647231,35.3
00000136_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-28.31233788,72.20602417,-0.32335,0.01095,-8.79880619,0.29796483,-4.25042068,9.09677102,0.992993883,1.007055549,12.54049204,2.503176686,1.777957856,1.840617494,13.49188397,14.35969474,-1691.854655,-1691.5392,-1691.850986,8.583972187,-0.099838627,4.341905407,4.24206678,2.072261931,0.482564479,38.3
00000137_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-21.96660042,60.5656929,-0.3134,0.02048,-8.52805276,0.557289472,-3.985381644,9.085342232,0.874114945,1.144014304,12.98953057,2.773930116,1.727042654,1.837829461,13.44096877,14.35690671,-1936.869491,-1936.564999,-1936.857325,8.285653609,-0.331053892,4.308353751,3.977299858,1.835842073,0.544709164,36.9
00000138_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-17.69137764,63.19989777,-0.3102,0.02494,-8.44097628,0.678652316,-3.881161982,9.119628596,0.825878936,1.21083122,13.20859922,2.861006596,1.726134857,1.822932823,13.44006097,14.34201007,-1315.398586,-1315.093448,-1315.380477,8.303232173,-0.492771243,4.398001708,3.905230465,1.733835728,0.576755908,36.5
00000139_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,-19.3420372,63.21821594,-0.31285,0.02442,-8.51308649,0.664502388,-3.924292051,9.177588878,0.83900403,1.191889389,13.14649576,2.788896386,1.725431789,1.835897757,13.4393579,14.354975,-1216.159279,-1215.852976,-1216.141887,8.334933454,-0.473260669,4.404097062,3.930836393,1.754215964,0.570055239,36.7
00000140_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-25.13991547,60.12789917,-0.32955,-0.04519,-8.96751687,-1.229683166,-5.098600018,7.737833704,1.679780358,0.595315926,11.19054583,2.334466006,1.789440348,2.35169966,13.50336646,14.87077691,-1426.68647,-1426.364839,-1426.732958,8.752029793,1.265003563,3.743513115,5.008516678,3.350494381,0.298463416,42.1
00000141_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,-22.5976181,59.80294037,-0.29802,0.02788,-8.109541428,0.758653832,-3.675443798,8.86819526,0.761648042,1.312942389,13.54338503,3.192441448,1.722154636,1.827155068,13.43608075,14.34623231,-3591.262809,-3590.97096,-3591.2427,7.941619879,-0.547194043,4.244406961,3.697212918,1.610281894,0.62100928,36.3
00000142_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C#N)cc3)[C]N21,-23.38658524,59.81853104,-0.31366,0.00101,-8.535127724,0.027483514,-4.253822105,8.562611238,1.056628755,0.946406196,12.34164462,2.766855152,1.7404709,1.836905799,13.45439701,14.35598304,-1109.88904,-1109.582216,-1109.893279,8.349110594,0.115349125,4.116880735,4.232229859,2.175405451,0.459684423,40.6
00000143_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-22.81990433,65.5215683,-0.31384,0.01877,-8.540025776,0.510757978,-4.014633899,9.050783754,0.890380644,1.12311516,12.92100979,2.7619571,1.749815592,1.845398157,13.46374171,14.3644754,-1354.751674,-1354.445879,-1354.739647,8.321110063,-0.327271508,4.324190785,3.996919278,1.847208473,0.541357413,40.5
00000144_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,-22.71921349,59.79341125,-0.29799,0.02833,-8.108725086,0.770898962,-3.668913062,8.879624048,0.757966947,1.319318744,13.56429081,3.19325779,1.722586565,1.827838901,13.43651268,14.34691615,-1477.258549,-1476.966477,-1477.236967,7.947688021,-0.587276435,4.267482228,3.680205793,1.586874175,0.630169686,40.5
00000145_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,-22.88148499,59.71797943,-0.29801,0.03409,-8.109269314,0.927636626,-3.590816344,9.03690594,0.713405789,1.401726782,13.83447714,3.192713562,1.722282715,1.832106269,13.43620883,14.35118351,-1116.902203,-1116.609535,-1116.872596,7.963906015,-0.80564792,4.384776968,3.579129048,1.460754428,0.684577764,40.5
00000146_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21,-23.76842117,58.74035263,-0.28022,0.04519,-7.625178508,1.229683166,-3.197747671,8.854861674,0.577399769,1.731902321,14.91700404,3.676804368,1.725555759,1.850568871,13.43948187,14.36964612,-1092.87885,-1092.602975,-1092.839918,7.506944975,-1.059394225,4.2831696,3.223775375,1.213205248,0.824262838,36.3
00000147_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-24.36529541,59.80657959,-0.32155,-0.02512,-8.74982567,-0.683550368,-4.716688019,8.066275302,1.379022227,0.725151473,11.61622992,2.552157206,1.758880828,1.827896198,13.47280694,14.34697344,-1222.171237,-1221.858051,-1222.196349,8.52222952,0.683332677,3.919448422,4.602781099,2.702624395,0.370010721,40.6
00000148_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccccc3)[C]N21,-42.82452011,28.26633835,-0.29786,0.03684,-8.105187604,1.002467976,-3.551359814,9.10765558,0.692393142,1.444266182,13.97394854,3.196795272,1.720272838,1.854931157,13.43419895,14.3740084,-1017.650952,-1017.35989,-1017.620448,7.920204507,-0.830056546,4.375130526,3.545073981,1.436248525,0.69625833,41
00000149_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(C3CCCCC3)[C]N21,-29.75510025,168.6425323,-0.31047,0.05017,-8.448323358,1.365195938,-3.54156371,9.813519296,0.639050739,1.564820975,14.36920437,2.853659518,1.652436888,2.777057591,13.366363,15.29613484,-1210.532486,-1210.229696,-1210.487841,8.239339806,-1.214852953,4.72709638,3.512243426,1.304802451,0.766399541,37.8
00000150_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccc3)[C]N21,-27.87113762,130.6871185,-0.31584,0.04593,-8.594448576,1.249819602,-3.672314487,9.844268178,0.684961718,1.459935604,14.02532295,2.7075343,1.626359075,1.771302958,13.34028519,14.2903802,-1246.199391,-1245.875416,-1246.152989,8.815813315,-1.262663383,5.039238349,3.776574966,1.415146247,0.706640746,34.4
00000151_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccn3)[C]N21,-33.76688004,131.4924469,-0.31884,0.03135,-8.676082776,0.85307739,-3.911502693,9.529160166,0.802791277,1.245653794,13.32276992,2.6259001,1.620350818,1.752836149,13.33427693,14.2719134,-1262.238808,-1261.902811,-1262.208068,9.142948766,-0.836478436,4.989713601,4.153235165,1.728492226,0.578538905,33
00000152_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-8.251348495,85.6039505,-0.32377,0.01559,-8.810234978,0.424225726,-4.193004626,9.234460704,0.951939066,1.050487406,12.68288949,2.491747898,1.61381205,2.466013464,13.32773816,14.98509071,-2585.702956,-2585.388559,-2585.692449,8.555182526,-0.28591018,4.420546353,4.134636173,1.933608984,0.517167643,35.5
00000153_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-0.566493571,84.28170013,-0.33195,0.01727,-9.03282423,0.469940878,-4.281441676,9.502765108,0.964495208,1.036811786,12.63805205,2.269158646,1.606133997,1.664950076,13.32006011,14.18402732,-1703.11338,-1702.766231,-1703.098824,9.446410299,-0.396089138,4.921249719,4.52516058,2.080475433,0.480659365,35.2
00000154_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)cccc3F)[C]N21,-4.320164204,87.17186737,-0.32019,0.03074,-8.712818166,0.836478436,-3.938169865,9.549296602,0.812058863,1.231437825,13.27616087,2.58916471,1.598945608,2.544568156,13.31287172,15.0636454,-1405.381446,-1405.0688,-1405.353084,8.507535364,-0.771769727,4.639652546,3.867882819,1.612245459,0.620252949,34.7
00000155_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,8.013092041,116.8704834,-0.33399,0.00169,-9.088335486,0.045987266,-4.52117411,9.134322752,1.118912474,0.893724955,12.16892176,2.21364739,1.676861315,1.740355013,13.39078743,14.25943226,-1881.090365,-1880.76436,-1881.094597,8.871052457,0.115158645,4.377946906,4.493105551,2.305646679,0.433717798,38.7
00000156_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-7.316745281,85.6348114,-0.32095,0.0072,-8.73349883,0.19592208,-4.268788375,8.92942091,1.020365955,0.980040538,12.45191953,2.568484046,1.60921011,1.731348626,13.32313623,14.25042587,-2126.105966,-2125.792729,-2126.105195,8.523617302,-0.020979989,4.272298646,4.251318656,2.115220847,0.472763873,41.4
00000157_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-4.222710609,87.03404999,-0.31785,0.01312,-8.64914349,0.357013568,-4.146064961,9.006157058,0.954339046,1.047845632,12.67422806,2.652839386,1.607869985,1.713400534,13.3217961,14.23247778,-1504.634961,-1504.320729,-1504.627114,8.550692645,-0.213527856,4.38211025,4.168582394,1.982729574,0.504355215,36.7
00000158_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)cc(F)c3)[C]N21,-4.626106739,87.47855377,-0.32004,0.0142,-8.708736456,0.38640188,-4.161167288,9.095138336,0.951899386,1.050531195,12.68303306,2.59324642,1.60646668,1.73458451,13.32039279,14.25366176,-1405.393872,-1405.078607,-1405.384868,8.578802021,-0.245011446,4.411906733,4.166895288,1.967745171,0.508195886,36.7
00000159_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,1.685061216,98.6047287,-0.34494,-0.04863,-9.386300316,-1.323290382,-5.354795349,8.063009934,1.778109755,0.56239498,11.08260988,1.91568256,1.692852483,2.053303996,13.4067786,14.57238124,-1615.922138,-1615.588119,-1615.971361,9.089124617,1.339426742,3.874848937,5.214275679,3.508352364,0.285034083,38.9
00000160_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Br)cc3)[C]N21,-7.593562603,90.5520401,-0.30422,0.01797,-8.278252108,0.488988858,-3.894631625,8.767240966,0.865047257,1.156006209,13.02884771,3.023730768,1.606658787,1.720011146,13.3205849,14.23908839,-3780.498198,-3780.198816,-3780.463654,8.146603355,-0.939990602,4.543296978,3.603306377,1.4288981,0.699839967,36.5
00000161_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C#N)cc3)[C]N21,-4.111053467,93.89331055,-0.32078,-0.00557,-8.728872892,-0.151567498,-4.440220195,8.577305394,1.14928608,0.870105379,12.09148167,2.573109984,1.626632806,1.732405492,13.34055892,14.25148274,-1299.124834,-1298.809609,-1299.134773,8.577713565,0.270454105,4.15362973,4.424083835,2.35607397,0.424434892,36.4
00000162_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,4.117921352,108.6293488,-0.32201,0.00909,-8.762342914,0.247351626,-4.257495644,9.00969454,1.005931393,0.994103581,12.4980272,2.539639962,1.638638063,1.741290813,13.35256418,14.26036806,-1543.988495,-1543.673288,-1543.984679,8.57722376,-0.103838702,4.340531231,4.236692529,2.067668982,0.483636408,36.5
00000163_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Cl)cc3)[C]N21,-7.738718033,90.56637573,-0.30426,0.01918,-8.279340564,0.521914652,-3.878712956,8.801255216,0.854674352,1.170036281,13.07484728,3.022642312,1.602372981,1.722567641,13.3162991,14.24164489,-1666.494744,-1666.195056,-1666.481492,8.154930043,-0.360605473,4.257767758,3.897162285,1.783548885,0.560679894,36.4
00000164_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(F)cc3)[C]N21,-6.732893944,90.38428497,-0.30484,0.02493,-8.295123176,0.678380202,-3.808371487,8.973503378,0.808139963,1.237409416,13.29573957,3.0068597,1.600106065,1.728195753,13.31403218,14.247273,-1306.138529,-1305.837618,-1306.118743,8.188209585,-0.53840476,4.363307173,3.824902412,1.676466713,0.596492607,36.5
00000165_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(O)cc3)[C]N21,-8.733147621,93.82246399,-0.28644,0.03192,-7.794433416,0.868587888,-3.462922764,8.663021304,0.692127703,1.444820076,13.97576456,3.50754946,1.605687315,1.756939497,13.31961343,14.27601674,-1282.11612,-1281.832824,-1282.089806,7.708880774,-0.71604078,4.212460777,3.496419997,1.451046484,0.689157798,36.4
00000166_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,1.351008534,94.51450348,-0.33035,-0.03003,-8.98928599,-0.817158342,-4.903222166,8.172127648,1.470950323,0.679832612,11.46764566,2.312696886,1.649728534,1.722553096,13.36365465,14.24163034,-1411.408361,-1411.085378,-1411.438051,8.788819606,0.807906466,3.99045657,4.798363036,2.884918984,0.346630185,40.7
00000167_LB-C,CC(C)(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccccc3)[C]N21,-7.74714756,92.90969086,-0.305,0.02682,-8.299477,0.729809748,-3.784833626,9.029286748,0.793250119,1.260636432,13.3718926,3.002505876,1.59907656,1.758714697,13.31300267,14.27779194,-1206.883406,-1206.583441,-1206.861594,8.162467601,-0.593535057,4.378001329,3.784466272,1.63569902,0.611359418,36.5
00000168_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(C3CCCCC3)[C]N21,-29.47198486,168.1411591,-0.3102,0.06148,-8.44097628,1.672956872,-3.384009704,10.11393315,0.566126032,1.766391129,15.03008045,2.861006596,1.650562638,2.768290176,13.36448875,15.28736742,-850.165728,-849.862926,-850.110606,8.239666343,-1.499946791,4.869806567,3.369859776,1.165955439,0.85766571,42.2
00000169_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(Cc3ccccc3)[C]N21,-28.8839817,122.576004,-0.31585,0.05023,-8.59472069,1.366828622,-3.613946034,9.961549312,0.655550935,1.52543448,14.24007021,2.707262186,1.623265942,2.627216515,13.33719206,15.14629376,-885.842852,-885.534167,-885.791992,8.399751009,-1.383971804,4.891861406,3.507889603,1.257730794,0.795082703,38.2
00000170_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(Cc3ccccn3)[C]N21,-33.78099823,131.5193176,-0.3188,0.03162,-8.67499432,0.860424468,-3.907284926,9.535418788,0.800535133,1.249164414,13.33427998,2.626988556,1.620686647,2.584455977,13.33461276,15.10353322,-901.881516,-901.568469,-901.850296,8.518447136,-0.849539908,4.683993522,3.834453614,1.569497743,0.637146504,33.1
00000171_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-8.209126472,85.65731049,-0.32382,0.0156,-8.811595548,0.42449784,-4.193548854,9.236093388,0.952017874,1.050400446,12.68260438,2.490387328,1.613898016,2.464849547,13.32782413,14.98392679,-2225.345593,-2225.030225,-2225.334867,8.581604795,-0.291869476,4.436737136,4.144867659,1.936099366,0.516502416,35.7
00000172_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-0.365124494,84.05890656,-0.33188,0.01711,-9.030919432,0.465587054,-4.282666189,9.496506486,0.965682997,1.03553651,12.63387087,2.271063444,1.606319462,1.694859412,13.32024558,14.21393666,-1342.757283,-1342.407364,-1342.742507,9.521785877,-0.402075646,4.961930761,4.559855115,2.09518025,0.477285904,39.1
00000173_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3c(F)cccc3F)[C]N21,-2.754387379,86.85517883,-0.32013,0.03089,-8.711185482,0.840560146,-3.935312668,9.551745628,0.810673064,1.233542897,13.28306264,2.590797394,1.599522914,2.541728824,13.31344903,15.06080607,-1045.024122,-1044.710551,-1044.995362,8.532705909,-0.782599864,4.657652887,3.875053023,1.61197456,0.620357185,34.7
00000174_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,8.412899017,116.4270935,-0.33588,0.00112,-9.139765032,0.030476768,-4.554644132,9.1702418,1.131092485,0.884101003,12.13736828,2.162217844,1.678590446,1.732870371,13.39251656,14.25194762,-1520.734226,-1520.40591,-1520.738744,8.933938002,0.122941105,4.405498449,4.528439554,2.327405744,0.429662942,43
00000175_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-6.37174654,86.17868042,-0.3222,0.01134,-8.76751308,0.308577276,-4.229467902,9.076090356,0.985468304,1.01474598,12.5657062,2.534469796,1.610393742,1.737125659,13.32431986,14.2562029,-1765.748403,-1765.421555,-1765.743975,8.893991667,-0.120492079,4.507241873,4.386749794,2.134739415,0.46844125,41.2
00000176_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-1.650832176,86.08162689,-0.31962,0.01366,-8.697307668,0.371707724,-4.162799972,9.069015392,0.955390572,1.046692347,12.67044685,2.604675208,1.609512649,1.710580155,13.32343876,14.2296574,-1144.278821,-1143.962186,-1144.270194,8.616081639,-0.234752748,4.425417193,4.190664446,1.984182251,0.503985962,40.8
00000177_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3cc(F)cc(F)c3)[C]N21,-2.172493458,86.81651306,-0.32193,0.01466,-8.760166002,0.398919124,-4.180623439,9.159085126,0.954113435,1.048093406,12.67504043,2.541816874,1.607837337,1.731232817,13.32176345,14.25031006,-1045.037765,-1044.719978,-1045.028057,8.647429172,-0.264168271,4.455798721,4.19163045,1.971561883,0.507212078,40.8
00000178_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,1.681972027,98.67597961,-0.34501,-0.0488,-9.388205114,-1.32791632,-5.358060717,8.060288794,1.780880027,0.561520139,11.07974159,1.913777762,1.693032317,2.043304666,13.40695843,14.56238191,-1255.564702,-1255.229554,-1255.613877,9.119846287,1.338120595,3.890862846,5.228983441,3.513650944,0.284604252,38.9
00000179_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(Br)cc3)[C]N21,-5.934472084,90.30498505,-0.30477,0.02009,-8.293218378,0.546677026,-3.873270676,8.839895404,0.848552219,1.178477856,13.10252416,3.008764498,1.602951422,1.719107558,13.31687754,14.2381848,-3420.140815,-3419.840372,-3420.127403,8.17547465,-0.364959297,4.270216974,3.905257677,1.785745035,0.559990357,36.5
00000180_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(C#N)cc3)[C]N21,-3.16945982,93.17365265,-0.32155,-0.00514,-8.74982567,-0.139866596,-4.444846133,8.609959074,1.147314231,0.871600799,12.09638461,2.552157206,1.627068126,1.730897471,13.34099424,14.24997472,-938.767419,-938.450879,-938.776597,8.613496556,0.249746229,4.181875163,4.431621393,2.348141372,0.425868737,36.5
00000181_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,4.680440903,109.6722488,-0.32395,0.00909,-8.81513303,0.247351626,-4.283890702,9.062484656,1.012510379,0.987644197,12.4768492,2.486849846,1.639816448,1.738056047,13.35374256,14.25713329,-1183.63236,-1183.314631,-1183.628294,8.645850911,-0.110641552,4.378246232,4.267604679,2.079879561,0.480797071,40.5
00000182_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(Cl)cc3)[C]N21,-6.170825005,90.28733826,-0.30483,0.02142,-8.294851062,0.582868188,-3.855991437,8.87771925,0.837414968,1.194151094,13.15391108,3.007131814,1.602884275,1.72172729,13.31681039,14.24080454,-1306.137368,-1305.836573,-1306.121822,8.185053063,-0.423028424,4.304040744,3.881012319,1.749780906,0.571500121,36.6
00000183_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(F)cc3)[C]N21,-2.477395296,88.20571899,-0.30648,0.02669,-8.339749872,0.726272266,-3.806738803,9.066022138,0.799207199,1.251239981,13.34108502,2.962233004,1.602049153,1.72624993,13.31597527,14.24532718,-945.78247,-945.479288,-945.760771,8.250006675,-0.590460169,4.420233422,3.829773253,1.659093737,0.602738699,40.5
00000184_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(O)cc3)[C]N21,-8.781126022,93.9604187,-0.28702,0.03634,-7.810216028,0.988862276,-3.410676876,8.799078304,0.661019049,1.512815706,14.19869779,3.491766848,1.60621299,1.757291613,13.3201391,14.27636886,-921.758815,-921.474415,-921.727974,7.73892216,-0.839226787,4.289074474,3.449847686,1.387414596,0.720765085,36.4
00000185_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,1.349900007,94.49160004,-0.33195,-0.02993,-9.03282423,-0.814437202,-4.923630716,8.218387028,1.474872097,0.678024896,11.46171881,2.269158646,1.650550785,1.716748826,13.3644769,14.23582607,-1051.050758,-1050.725622,-1051.079982,8.84740575,0.795225954,4.026089898,4.821315852,2.886806695,0.34640352,40.6
00000186_LB-C,CC(C)(C)[C@@H]1C[C@@H](F)C2=NN(c3ccccc3)[C]N21,-6.545540333,92.79634094,-0.30561,0.02984,-8.316075954,0.811988176,-3.752043889,9.12806413,0.771129187,1.296799572,13.49045854,2.985906922,1.600184844,1.759218989,13.31411096,14.27829623,-846.52604,-846.224854,-846.501032,8.19569272,-0.680502691,4.438097706,3.757595015,1.590717604,0.628647095,36.4
00000187_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(C3CCCCC3)[C]N21,81.36312103,112.7307281,-0.30215,0.04804,-8.22192451,1.307235656,-3.457344427,9.529160166,0.627192233,1.5944075,14.46620795,3.080058366,1.744159705,2.977816651,13.45808582,15.4968939,-981.976821,-981.684058,-981.932471,7.966491098,-1.20682559,4.586658344,3.379832754,1.245271458,0.803037758,37.4
00000188_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccc3)[C]N21,-23.40726852,58.04272079,-0.30839,0.04899,-8.391723646,1.333086486,-3.52931858,9.724810132,0.640428423,1.561454744,14.35816771,2.91025923,1.718672162,2.834403884,13.43259828,15.35348113,-1017.643966,-1017.344513,-1017.595485,8.148535364,-1.319235883,4.733885624,3.41464974,1.231528788,0.811998883,33.9
00000189_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-22.35417938,52.2726593,-0.31117,0.03609,-8.467371338,0.982059426,-3.742655956,9.449430764,0.741180816,1.349198439,13.66225559,2.834611538,1.715863015,2.75351534,13.42978913,15.27259259,-1033.683371,-1033.381695,-1033.646371,8.209026306,-1.0068218,4.607924053,3.601102253,1.407134459,0.71066414,36
00000190_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-0.596029341,56.37773132,-0.31609,0.01887,-8.601251426,0.513479118,-4.043886154,9.114730544,0.897065204,1.11474617,12.89357088,2.70073145,1.699592602,2.6539287,13.41351872,15.17300595,-2357.148406,-2356.843081,-2357.138985,8.308320705,-0.256358599,4.282339652,4.025981053,1.892484571,0.528405893,35.5
00000191_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,21.08977699,52.55105972,-0.32358,0.0223,-8.805064812,0.60681422,-4.099125296,9.411879032,0.892639405,1.120273197,12.91169201,2.496918064,1.699862287,2.481266117,13.4137884,15.00034336,-1474.559024,-1474.244146,-1474.540268,8.568271209,-0.510377018,4.539324114,4.028947095,1.787977052,0.559291294,35.1
00000192_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,-1.083439231,58.44471359,-0.31248,0.03489,-8.503018272,0.949405746,-3.776806263,9.452424018,0.754529501,1.325329227,13.58399702,2.798964604,1.695245554,1.77199307,13.40917167,14.29107032,-1176.826691,-1176.505474,-1176.795107,8.740764274,-0.859444858,4.800104566,3.940659708,1.617547985,0.618219681,35
00000193_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-14.39253902,63.59666443,-0.32685,0.00931,-8.89404609,0.253338134,-4.320353978,9.147384224,1.020262079,0.980140319,12.45224668,2.407936786,1.756782954,1.817579021,13.47070907,14.33665627,-1652.535666,-1652.21808,-1652.533939,8.64195968,-0.046994088,4.344476884,4.297482796,2.125498521,0.470477862,43
00000194_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-1.609404206,56.77723312,-0.31369,0.0205,-8.535944066,0.5578337,-3.989055183,9.093777766,0.874914786,1.142968454,12.9861016,2.76603881,1.704269713,1.81775868,13.41819583,14.33683593,-1897.550016,-1897.245134,-1897.513505,8.296266055,-0.993515425,4.64489074,3.651375315,1.435183563,0.696774981,37
00000195_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-0.529847324,58.69671249,-0.3122,0.02326,-8.49539908,0.632937164,-3.931230958,9.128336244,0.846516629,1.181311703,13.11181533,2.806583796,1.700987833,1.79892372,13.41491395,14.31800097,-1276.080039,-1275.772954,-1276.045382,8.356212769,-0.94306549,4.649639129,3.70657364,1.477392951,0.676867992,40.9
00000196_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,-1.286497235,58.27695084,-0.31292,0.0246,-8.514991288,0.66940044,-3.922795424,9.184391728,0.837743228,1.19368318,13.15237696,2.786991588,1.700113342,1.819370497,13.41403946,14.33844774,-1176.839275,-1176.532461,-1176.821566,8.34883848,-0.481886683,4.415362581,3.933475899,1.752090837,0.570746664,36.6
00000197_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-5.628515244,53.87969971,-0.33723,-0.04555,-9.176500422,-1.23947927,-5.207989846,7.937021152,1.708648479,0.585257888,11.15756914,2.125482454,1.769675178,2.204940996,13.48360129,14.72401824,-1387.367776,-1387.043881,-1387.41439,8.813636403,1.2684322,3.772602102,5.041034301,3.367970719,0.296914695,43
00000198_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,-2.86337781,56.85481262,-0.29843,0.02822,-8.120698102,0.767905708,-3.676396197,8.88860381,0.76029314,1.315282156,13.55105629,3.181284774,1.699823245,1.806546576,13.41374936,14.32562382,-3551.943403,-3551.651122,-3551.904439,7.953375203,-1.06026499,4.506820097,3.446555107,1.317862911,0.758804267,36.3
00000199_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C#N)cc3)[C]N21,-3.52122736,57.19546127,-0.31499,0.00054,-8.571318886,0.014694156,-4.278312365,8.586013042,1.065917126,0.938159239,12.31460581,2.73066399,1.716324236,1.815760527,13.43025035,14.33483777,-1070.569972,-1070.261924,-1070.574876,8.382417347,0.133444706,4.124486321,4.257931026,2.197846618,0.454990804,40.7
00000200_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-16.88172722,63.14671707,-0.31466,0.01782,-8.562339124,0.484907148,-4.038715988,9.047246272,0.901447045,1.109327504,12.87580502,2.739643752,1.726354288,1.825433413,13.4402804,14.34451066,-1315.433857,-1315.127208,-1315.422714,8.344348599,-0.30321663,4.323782614,4.020565984,1.869306609,0.534957719,36.4
00000201_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,-2.6842978,56.94448853,-0.29913,0.02899,-8.139746082,0.788858486,-3.675443798,8.928604568,0.75649487,1.321886029,13.57270801,3.162236794,1.697135514,1.806377911,13.41106163,14.32545516,-1437.939564,-1437.646371,-1437.918655,7.978192,-0.568963163,4.273577581,3.704614419,1.605700111,0.622781298,40.7
00000202_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,-2.769903183,57.2462616,-0.29937,0.0367,-8.146276818,0.99865838,-3.573809219,9.144935198,0.698316175,1.432016092,13.9337849,3.155706058,1.696660016,1.811027246,13.41058613,14.33010449,-1077.583239,-1077.289255,-1077.553956,7.999716218,-0.796831426,4.398273822,3.601442396,1.474486111,0.678202387,40.7
00000203_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21,-3.947826385,56.21162796,-0.2809,0.04341,-7.64368226,1.181246874,-3.231217693,8.824929134,0.591549667,1.69047513,14.78117918,3.658300616,1.70119691,1.83103297,13.41512302,14.35011022,-1053.56098,-1053.284362,-1053.523088,7.527163045,-1.031094369,4.279128707,3.248034338,1.232695694,0.811230221,36.4
00000204_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-4.305977821,54.68133926,-0.32323,-0.02545,-8.795540822,-0.69253013,-4.744035476,8.103010692,1.388735215,0.720079673,11.59960131,2.506442054,1.735674956,1.806394042,13.44960107,14.32547129,-1182.852167,-1182.537599,-1182.877646,8.559835675,0.693319261,3.933258207,4.626577468,2.721054395,0.367504597,40.7
00000205_LB-C,CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccccc3)[C]N21,-3.622416973,56.60611725,-0.29814,0.0382,-8.112806796,1.03947548,-3.536665658,9.152282276,0.683327043,1.463428105,14.0367736,3.18917608,1.695123089,1.841123946,13.4090492,14.36020119,-978.328377,-978.036614,-978.296756,7.939279698,-0.860451679,4.399865689,3.539414009,1.423617494,0.702435875,36.4
00000206_LB-C,CC(C)(C)[C@H]1CCC2=CS[C]N21,-86.05561829,138.6425018,-0.30071,0.05246,-8.182740094,1.427510044,-3.377615025,9.610250138,0.593547675,1.684784629,14.76252207,3.119242782,1.467575211,2.995893847,13.18150133,15.51497109,-843.029244,-842.735388,-842.978882,7.996233158,-1.370420527,4.683326843,3.312906316,1.171746989,0.853426558,37.8
00000207_LB-C,CC(C)(C)[C@H]1COC2=NN(C3CCCCC3)[C]N21,-42.70400238,162.1924744,-0.30886,0.08864,-8.404513004,2.412018496,-2.996247254,10.8165315,0.414989667,2.409698554,17.13925424,2.897469872,1.655278703,1.745600682,13.36920482,14.26467793,-786.822936,-786.511373,-786.73452,8.478065418,-2.405923142,5.44199428,3.036071138,0.84690717,1.180766954,31.5
00000208_LB-C,CC(C)(C)[C@H]1COC2=NN(Cc3ccccc3)[C]N21,7.512892723,92.58129883,-0.31383,0.05269,-8.539753662,1.433768666,-3.552992498,9.973522328,0.63286346,1.580119668,14.41936329,2.762229214,1.606017046,2.717926903,13.31994316,15.23700415,-822.488378,-822.180171,-822.437518,8.38674396,-1.383971804,4.885357882,3.501386078,1.254739649,0.796978083,33.8
00000209_LB-C,CC(C)(C)[C@H]1COC2=NN(Cc3ccccn3)[C]N21,6.198160648,91.01290894,-0.31658,0.03563,-8.614585012,0.969542182,-3.822521415,9.584127194,0.762284852,1.311845561,13.53978893,2.687397864,1.597605425,1.69238762,13.31153154,14.21146487,-838.528469,-838.207816,-838.493091,8.725417044,-0.962684909,4.844050977,3.881366068,1.555000414,0.643086645,32.5
00000210_LB-C,CC(C)(C)[C@H]1COC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,61.08462906,49.33511734,-0.3221,0.01773,-8.76479194,0.482458122,-4.141166909,9.247250062,0.927262876,1.07844283,12.77454528,2.537190936,1.581633748,1.675413234,13.29555986,14.19449048,-2161.992702,-2161.665719,-2161.983142,8.897665206,-0.260140984,4.578903095,4.318762111,2.036700252,0.490990267,35.4
00000211_LB-C,CC(C)(C)[C@H]1COC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,58.3755188,50.82870865,-0.33029,0.02112,-8.987653306,0.574704768,-4.206474269,9.562358074,0.925212465,1.080832822,12.7823812,2.31432957,1.58238181,2.328111314,13.29630793,14.84718856,-1279.403486,-1279.079121,-1279.384387,8.826425761,-0.519710529,4.673068145,4.153357616,1.845723083,0.541793083,35.2
00000213_LB-C,CC(C)(C)[C@H]1COC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,47.79347992,67.47299957,-0.32143,0.00991,-8.746560302,0.269664974,-4.238447664,9.016225276,0.996228358,1.003785921,12.52977211,2.555422574,1.656929902,1.735967769,13.37085602,14.25504501,-1457.380945,-1457.065677,-1457.376839,8.578883655,-0.111730008,4.345306832,4.233576823,2.062359853,0.484881433,38.9
00000214_LB-C,CC(C)(C)[C@H]1COC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,61.19776154,50.01509094,-0.31034,0.02095,-8.444785876,0.57007883,-3.937353523,9.014864706,0.859843895,1.163001803,13.05178375,2.857197,1.584533742,1.724199171,13.29845986,14.24327642,-1702.39489,-1702.091009,-1702.381343,8.269027443,-0.368632836,4.31883014,3.950197304,1.806514523,0.553552151,37.1
00000215_LB-C,CC(C)(C)[C@H]1COC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,59.48153305,50.93542099,-0.30831,0.02466,-8.389546734,0.671033124,-3.859256805,9.060579858,0.82190452,1.216686337,13.22779604,2.912436142,1.583185399,1.704931134,13.29711151,14.22400838,-1080.925271,-1080.619772,-1080.906092,8.313055489,-0.521887441,4.417471465,3.895584024,1.717676618,0.582181762,36.6
00000216_LB-C,CC(C)(C)[C@H]1COC2=NN(c3cc(F)cc(F)c3)[C]N21,60.06318665,50.99446869,-0.30939,0.0254,-8.418935046,0.69116956,-3.863882743,9.110104606,0.819397279,1.220409227,13.24000206,2.88304783,1.58202965,1.725364863,13.29595576,14.24444211,-981.684182,-981.378436,-981.664139,8.319776704,-0.54539809,4.432587397,3.887189307,1.70444927,0.586699773,36.6
00000217_LB-C,CC(C)(C)[C@H]1COC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,64.98376465,51.86884308,-0.33261,-0.04549,-9.050783754,-1.237846586,-5.14431517,7.812937168,1.693599859,0.590458245,11.17461924,2.251199122,1.669614625,1.700995267,13.38354074,14.22007251,-1192.213074,-1191.88723,-1192.258785,8.866671422,1.243860305,3.811405558,5.055265863,3.352531312,0.298282076,38.9
00000218_LB-C,CC(C)(C)[C@H]1COC2=NN(c3ccc(Br)cc3)[C]N21,61.65185547,51.12608719,-0.29609,0.02896,-8.057023426,0.788042144,-3.634490641,8.84506557,0.746717032,1.339195381,13.62945916,3.24495945,1.580433303,1.711851654,13.29435942,14.2309289,-3356.788283,-3356.496533,-3356.747349,7.93892595,-1.113871448,4.526398699,3.412527251,1.286380522,0.777374955,36.4
00000220_LB-C,CC(C)(C)[C@H]1COC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,1.004092216,87.51215363,-0.31085,0.01837,-8.45866369,0.499873418,-3.979395136,8.958537108,0.883826536,1.131443738,12.9483162,2.843319186,1.621568711,1.735467075,13.33549483,14.25454432,-1120.278783,-1119.973296,-1120.239232,8.312728952,-1.076238081,4.694483517,3.618245435,1.394370646,0.717169429,36.4
00000221_LB-C,CC(C)(C)[C@H]1COC2=NN(c3ccc(Cl)cc3)[C]N21,61.62234116,50.98101044,-0.29576,0.03048,-8.048043664,0.829403472,-3.609320096,8.877447136,0.733723972,1.362910355,13.70721203,3.253939212,1.57739882,1.714184569,13.29132493,14.23326182,-1242.784806,-1242.492963,-1242.760657,7.94145661,-0.657128099,4.299292354,3.642164256,1.542737662,0.648198346,36.4
00000222_LB-C,CC(C)(C)[C@H]1COC2=NN(c3ccc(F)cc3)[C]N21,61.38203812,51.27553558,-0.29557,0.03825,-8.042873498,1.04083605,-3.501018724,9.083709548,0.674676576,1.482191669,14.09829258,3.259109378,1.574877572,1.718981948,13.28880369,14.23805919,-882.428445,-882.13596,-882.381984,7.958926329,-1.264268855,4.611597592,3.347328737,1.214829508,0.823160775,36.4
00000223_LB-C,CC(C)(C)[C@H]1COC2=NN(c3ccc(O)cc3)[C]N21,62.58473587,51.75531006,-0.27911,0.04734,-7.594973854,1.288187676,-3.153393089,8.88316153,0.559704332,1.786657604,15.09652693,3.707009022,1.581275231,1.738854495,13.29520135,14.25793174,-858.405845,-858.129207,-858.364676,7.527707273,-1.120266127,4.3239867,3.203720573,1.186847489,0.84256824,36.3
00000224_LB-C,CC(C)(C)[C@H]1COC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,63.3356514,51.78783798,-0.31808,-0.02501,-8.655402112,-0.680557114,-4.667979613,7.974844998,1.366172864,0.731971792,11.63859129,2.646580764,1.627105342,1.718479802,13.34103146,14.23755705,-987.697538,-987.385271,-987.721543,8.497222244,0.653209657,3.922006293,4.57521595,2.668608797,0.374727087,36.4
00000225_LB-C,CC(C)(C)[C@H]1COC2=NN(c3ccccc3)[C]N21,62.06272507,51.57782745,-0.29493,0.03983,-8.025458202,1.083830062,-3.47081407,9.109288264,0.661223466,1.512348022,14.19716442,3.276524674,1.574231097,1.750713667,13.28815721,14.26979091,-783.173293,-782.882312,-783.138767,7.918000383,-0.939500796,4.42875059,3.489249794,1.374525826,0.727523617,36.5
00000226_LB-C,CC(C)(C)[C@H]1COCC2=NN(C3CCCCC3)[C]N21,-31.33323288,167.8334656,-0.30723,0.08078,-8.360158422,2.198136892,-3.081010765,10.55829531,0.449534089,2.224525401,16.53213804,2.941824454,1.658109446,2.871941119,13.37203556,15.39101836,-826.143287,-825.842376,-826.069865,8.188209585,-1.997915411,5.093062498,3.095147087,0.940488704,1.063276992,33
00000227_LB-C,CC(C)(C)[C@H]1COCC2=NN(Cc3ccccc3)[C]N21,-33.93759918,125.6592941,-0.31223,0.05007,-8.496215422,1.362474798,-3.566870312,9.85869022,0.64524615,1.549796151,14.31994337,2.805767454,1.63819173,2.724193015,13.35211784,15.24327026,-861.808746,-861.503414,-861.76067,8.308511185,-1.308215266,4.808363226,3.500147959,1.273929938,0.784972525,35.3
00000228_LB-C,CC(C)(C)[C@H]1COCC2=NN(Cc3ccccn3)[C]N21,-34.15405273,129.9526367,-0.31486,0.0333,-8.567781404,0.90613962,-3.830820892,9.473921024,0.774504488,1.291148102,13.4719294,2.734201472,1.630013148,2.66523045,13.34393926,15.1843077,-877.849082,-877.540452,-877.816301,8.398254382,-0.892016903,4.645135643,3.753118739,1.516199026,0.65954402,34.2
00000229_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-7.230881214,84.55475616,-0.31798,0.01658,-8.652680972,0.451165012,-4.10075798,9.103845984,0.923577576,1.08274608,12.78865409,2.649301904,1.622745591,2.557453858,13.33667171,15.0765311,-2201.311202,-2201.00322,-2201.300091,8.380621395,-0.302345865,4.34148363,4.039137765,1.878923805,0.53221956,42.6
00000230_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,0.174113467,85.20752716,-0.32847,0.01912,-8.938128558,0.520281968,-4.208923295,9.458410526,0.936469994,1.067839873,12.73978199,2.363854318,1.616046914,2.361724611,13.32997303,14.88080186,-1318.72356,-1318.402288,-1318.706831,8.742260901,-0.455219511,4.598740206,4.143520695,1.866681198,0.535710115,36.5
00000231_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3c(F)cccc3F)[C]N21,3.130013227,90.05897522,-0.31649,0.03321,-8.612135986,0.903690594,-3.854222696,9.51582658,0.78054347,1.281158627,13.4391775,2.68984689,1.609660494,2.620639835,13.32358661,15.13971708,-1020.991468,-1020.682006,-1020.960322,8.420894267,-0.847526264,4.634210266,3.786684001,1.547078672,0.64637954,36
00000232_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,7.078121185,116.5238724,-0.33141,0.00643,-9.018130074,0.174969302,-4.421580386,9.193099376,1.063317838,0.940452576,12.32212484,2.283852802,1.684795851,1.748573344,13.39872197,14.26765059,-1496.700609,-1496.376994,-1496.700091,8.806017211,-0.014095505,4.410056358,4.395960853,2.1909552,0.45642193,40.2
00000233_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,4.533821583,92.05509949,-0.31885,0.0175,-8.67635489,0.4761995,-4.100077695,9.15255439,0.918357673,1.088900359,12.80883175,2.625627986,1.618595286,1.752933116,13.3325214,14.27201036,-1741.714684,-1741.389003,-1741.704549,8.862235963,-0.275787539,4.569011751,4.293224212,2.017041665,0.495775579,38.4
00000234_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,2.860916853,89.82261658,-0.31685,0.02117,-8.62193209,0.576065338,-4.022933376,9.197997428,0.879756331,1.136678378,12.9654787,2.680050786,1.617958833,1.72124014,13.33188495,14.24031739,-1120.243217,-1119.929596,-1120.227451,8.534066479,-0.429014932,4.481540706,4.052525774,1.832290079,0.545765112,43.6
00000235_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3cc(F)cc(F)c3)[C]N21,3.146273851,90.12799835,-0.3188,0.02177,-8.67499432,0.592392178,-4.041301071,9.267386498,0.881160743,1.134866717,12.95953892,2.626988556,1.616298845,1.732128541,13.33022496,14.25120579,-1021.00216,-1020.68781,-1020.985661,8.55390359,-0.448960889,4.501432239,4.052471351,1.824144314,0.548202241,43.6
00000236_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,2.449762344,98.05769348,-0.33912,-0.04883,-9.227929968,-1.328732662,-5.278331315,7.899197306,1.763519785,0.567047792,11.09786478,2.074052908,1.700643817,2.131314788,13.41456993,14.65039203,-1231.530695,-1231.203152,-1231.5799,8.91290359,1.338936937,3.786983327,5.125920264,3.469127836,0.28825689,45.9
00000237_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3ccc(Br)cc3)[C]N21,5.833855152,92.25313568,-0.30334,0.02559,-8.254306076,0.696339726,-3.778983175,8.950645802,0.797747679,1.253529187,13.3485905,3.0476768,1.615999419,1.728532143,13.32992553,14.24760939,-3396.106361,-3395.807539,-3396.070297,8.131364971,-0.98135193,4.55635845,3.575006521,1.402509456,0.71300767,43.3
00000238_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3ccc(C#N)cc3)[C]N21,5.134161472,93.42782593,-0.31927,-0.00219,-8.687783678,-0.059592966,-4.373688322,8.628190712,1.10852612,0.902098726,12.19637635,2.614199198,1.635740655,1.740700111,13.34966677,14.25977736,-914.734923,-914.420898,-914.741174,8.545059885,0.170098461,4.187480712,4.357579173,2.267293578,0.441054484,37.8
00000239_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,0.651760042,108.9994431,-0.32013,0.01473,-8.711185482,0.400823922,-4.15518078,9.112009404,0.947405043,1.055514754,12.69937235,2.590797394,1.654196086,1.74641406,13.3681222,14.26549131,-1159.598549,-1159.284846,-1159.563534,8.536297814,-0.952807171,4.744552493,3.791745322,1.51514106,0.660004554,37.8
00000240_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3ccc(Cl)cc3)[C]N21,5.091657162,92.54211426,-0.3029,0.02701,-8.24233306,0.734979914,-3.753676573,8.977312974,0.784760866,1.274273531,13.41660375,3.059649816,1.615457889,1.731956712,13.329384,14.25103396,-1282.104757,-1281.806121,-1282.066333,8.12630365,-1.045570834,4.585937242,3.540366408,1.366590257,0.731748229,37.8
00000241_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3ccc(F)cc3)[C]N21,5.78235817,92.22023773,-0.30365,0.03521,-8.26274161,0.958113394,-3.652314108,9.220855004,0.723327627,1.382499385,13.77143742,3.039241266,1.611784722,1.735785173,13.32571084,14.25486242,-921.74667,-921.446557,-921.705576,8.166494888,-1.118225272,4.64236008,3.524134808,1.337630638,0.747590532,43.3
00000242_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3ccc(O)cc3)[C]N21,5.46551466,94.06884766,-0.28516,0.04408,-7.759602824,1.199478512,-3.280062156,8.959081336,0.60044146,1.665441292,14.69910222,3.542380052,1.616366885,1.763526988,13.330293,14.28260423,-897.726049,-897.443679,-897.687969,7.683683018,-1.036210112,4.359946565,3.323736453,1.266899014,0.789328896,37.8
00000243_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,4.762170792,94.97319031,-0.32838,-0.02824,-8.935679532,-0.768449936,-4.852064734,8.167229596,1.441280174,0.693827625,11.51353028,2.366303344,1.659450217,2.33346584,13.37337633,14.85254309,-1027.015212,-1026.696505,-1027.042595,8.67246366,0.745129766,3.963666947,4.708796713,2.797001714,0.357525702,43.5
00000244_LB-C,CC(C)(C)[C@H]1COCC2=NN(c3ccccc3)[C]N21,5.566035271,93.38922119,-0.30311,0.03633,-8.248047454,0.988590162,-3.629728646,9.236637616,0.71318864,1.402153573,13.83587643,3.053935422,1.611181204,1.764779099,13.32510732,14.28385634,-822.493397,-822.194948,-822.440672,8.121215119,-1.434721065,4.777968092,3.343247027,1.169670922,0.854941319,37.7
00000245_LB-C,CC(C)(C)[C@H]1COCC2=NS[C]N21,-87.33397675,139.0756073,-0.32118,0.03291,-8.739757452,0.895527174,-3.922115139,9.635284626,0.798263246,1.252719582,13.3459361,2.562225424,1.479428096,1.667696428,13.19335421,14.18677367,-934.290345,-933.935673,-934.258197,9.651121661,-0.874792087,5.262956874,4.388164787,1.82938894,0.546630614,31.8
00000246_LB-C,CC(C)(C)[C@H]1C[C@H](C#N)C2=CS[C]N21,-85.94255829,138.8403168,-0.31545,0.03447,-8.58383613,0.937976958,-3.822929586,9.521813088,0.767437382,1.303037907,13.5109118,2.718146746,1.491583608,2.626288284,13.20550972,15.14536553,-935.262216,-934.95447,-935.229668,8.374199504,-0.885676647,4.629938076,3.744261429,1.514004444,0.660500043,37.9
00000247_LB-C,CC(C)(C)[C@H]1C[C@H](C(F)(F)F)C2=CS[C]N21,-84.5417099,139.8190002,-0.31217,0.0416,-8.494582738,1.13199424,-3.681294249,9.626576978,0.703880901,1.420694892,13.89666675,2.807400138,1.515887372,1.69930829,13.22981349,14.21838554,-1180.13631,-1179.804662,-1180.096796,9.024606387,-1.07523126,5.049918823,3.974687564,1.564197543,0.639305441,31.5
00000248_LB-C,CC(C)(C)[C@H]1C[C@H](CCO)C2=CS[C]N21,-68.85666656,149.3590088,-0.30174,0.05084,-8.210767836,1.383427576,-3.41367013,9.594195412,0.607301772,1.646627831,14.63741964,3.09121504,1.560879652,2.970321008,13.27480577,15.48939825,-996.885777,-996.592537,-996.83881,7.979470936,-1.278037824,4.62875438,3.350716556,1.212777836,0.824553327,37.8
00000249_LB-C,CC(C)(C)[C@H]1C[C@H](Cc2ccccc2)C2=CS[C]N21,33.1670723,133.4654236,-0.30094,0.03975,-8.188998716,1.08165315,-3.553672783,9.270651866,0.68110584,1.468200596,14.05242088,3.11298416,1.629847689,2.99309156,13.3437738,15.51216881,-1113.398092,-1113.10685,-1113.360002,7.925102559,-1.036482226,4.480792392,3.444310166,1.323791808,0.755405793,37.7
00000250_LB-C,CC(C)(C)[C@H]1C[C@H](Cl)C2=CS[C]N21,-86.46081543,138.4848175,-0.31049,0.02643,-8.448867586,0.719197302,-3.864835142,9.168064888,0.814618508,1.227568476,13.26347466,2.85311529,1.47194453,2.740848982,13.18587064,15.25992623,-1302.638471,-1302.335903,-1302.613832,8.233298875,-0.670461685,4.45188028,3.781418595,1.605964861,0.62267863,37.7
00000251_LB-C,CC(C)(C)[C@H]1C[C@H](F)C2=CS[C]N21,-86.29330444,138.5549774,-0.30954,0.03846,-8.423016756,1.046550444,-3.688233156,9.4695672,0.718251612,1.392269761,13.80347097,2.87896612,1.472214676,2.758089448,13.18614079,15.27716669,-942.281348,-941.978398,-942.243551,8.24369363,-1.028509286,4.636101458,3.607592172,1.403627746,0.712439607,37.5
00000252_LB-C,CC(C)(C)[C@H]1C[C@H](c2ccccc2)C2=CS[C]N21,28.40514374,117.9753571,-0.30201,0.04168,-8.218114914,1.134171152,-3.541971881,9.352286066,0.670721828,1.490931052,14.12694588,3.083867962,1.598336256,3.008099218,13.31226237,15.52717646,-1074.081111,-1073.787957,-1074.042351,7.977130756,-1.054713864,4.51592231,3.461208446,1.326413862,0.753912507,31.6
00000253_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(C#N)=C2C#N)cc(C(C)(C)C)c1,-108.234848,84.62654114,-0.32253,-0.02608,-8.776492842,-0.709673312,-4.743083077,8.06681953,1.394405626,0.717151438,11.59000068,2.525490034,1.928754948,2.124439504,13.64268106,14.64351675,-1501.822813,-1501.510769,-1501.858782,8.491154102,0.978766847,3.756193627,4.734960474,2.984384315,0.335077488,40.1
00000254_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(C#N)=N2)cc(C(C)(C)C)c1,-107.1692657,84.64750671,-0.30951,-0.00397,-8.422200414,-0.108029258,-4.265114836,8.314171156,1.093987857,0.914086929,12.23568136,2.879782462,1.909017741,2.002744487,13.62294386,14.52182173,-1425.621363,-1425.323677,-1425.634628,8.10045282,0.360959221,3.8697468,4.230706021,2.312667257,0.432401158,41.3
00000255_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(C(F)(F)F)=C2C(F)(F)F)cc(C(C)(C)C)c1,-109.4026413,87.85371399,-0.31569,0.01878,-8.590366866,0.511030092,-4.039668387,9.101396958,0.896506369,1.115441044,12.89584912,2.71161601,1.935036294,2.53028688,13.64896241,15.04936413,-1991.542677,-1991.238943,-1991.534853,8.265027368,-0.212901994,4.238964681,4.026062687,1.911926848,0.523032563,36.2
00000256_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(C(F)(F)F)=N2)cc(C(C)(C)C)c1,-107.6573868,86.02109528,-0.30683,0.02676,-8.349273862,0.728177064,-3.810548399,9.077450926,0.799799372,1.25031356,13.33804762,2.952709014,1.91253678,2.015116542,13.6264629,14.53419379,-1670.484981,-1670.190092,-1670.468471,8.024342535,-0.449260214,4.236801374,3.78754116,1.692959709,0.590681512,38.4
00000257_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(CCO)=C2CCO)cc(C(C)(C)C)c1,-118.1886597,83.31600952,-0.28701,0.04934,-7.809943914,1.342610476,-3.233666719,9.15255439,0.57123946,1.750579346,14.9782393,3.492038962,1.969490152,2.089148206,13.68341627,14.60822545,-1625.074845,-1624.802693,-1625.037995,7.405636933,-1.00274009,4.204188511,3.201448421,1.218935826,0.820387734,34.9
00000258_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(CCO)=N2)cc(C(C)(C)C)c1,-111.8873062,84.74435425,-0.29933,0.03672,-8.145188362,0.999202608,-3.572992877,9.14439097,0.698038729,1.432585269,13.93565103,3.156794514,1.932453661,2.037991862,13.64637978,14.55706911,-1487.258562,-1486.971565,-1487.232603,7.809590166,-0.706380733,4.257985449,3.551604717,1.481204693,0.675126135,40.4
00000259_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(Cc3ccccc3)=C2Cc2ccccc2)cc(C(C)(C)C)c1,-127.157135,80.35072327,-0.28416,0.04502,-7.732391424,1.225057228,-3.253667098,8.957448652,0.59092438,1.692263907,14.78704393,3.569591452,2.020196698,2.117275929,13.73412281,14.63635317,-1858.098888,-1857.831317,-1858.057247,7.280981509,-1.133109907,4.207045708,3.073935801,1.123006732,0.890466612,35.3
00000260_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(Cc3ccccc3)=N2)cc(C(C)(C)C)c1,-113.8533401,85.34114075,-0.29215,0.03983,-7.94981051,1.083830062,-3.432990224,9.033640572,0.652307438,1.533019465,14.26493865,3.352172366,1.960723327,2.070434027,13.67464944,14.58951127,-1603.76173,-1603.482733,-1603.732732,7.591898966,-0.789076177,4.190487571,3.401411394,1.380459824,0.724396308,40
00000261_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(Cl)=C2Cl)cc(C(C)(C)C)c1,-107.3098679,85.13124084,-0.29995,0.04431,-8.16205943,1.205737134,-3.478161148,9.367796564,0.645701734,1.548702671,14.31635825,3.139923446,1.898414721,1.975393856,13.61234084,14.4944711,-2236.559363,-2236.269467,-2236.526539,7.888476014,-0.893186994,4.390831504,3.49764451,1.393075219,0.717836328,38.9
00000262_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(Cl)=N2)cc(C(C)(C)C)c1,-106.5518646,84.89671326,-0.29761,0.03367,-8.098384754,0.916207838,-3.591088458,9.014592592,0.715280041,1.398053829,13.82243485,3.203598122,1.895736436,2.018312659,13.60966255,14.53738991,-1792.993905,-1792.708149,-1792.971065,7.775820818,-0.621508376,4.198664597,3.577156221,1.523823389,0.656244029,39.3
00000263_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(F)=C2F)cc(C(C)(C)C)c1,-107.5229187,85.67615509,-0.30036,0.0383,-8.173216104,1.04219662,-3.565509742,9.215412724,0.689760736,1.449778087,13.9920201,3.128766772,1.899903828,1.971742988,13.61382994,14.49082023,-1515.836455,-1515.543771,-1515.807359,7.964341398,-0.791742894,4.378042146,3.586299252,1.468869176,0.680795823,41.3
00000264_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(F)=N2)cc(C(C)(C)C)c1,-106.6635895,85.19166565,-0.30016,0.03152,-8.167773824,0.857703328,-3.655035248,9.025477152,0.740087335,1.351191883,13.66879137,3.134209052,1.896593928,2.01223698,13.61052004,14.53131423,-1432.638936,-1432.349797,-1432.617008,7.867876985,-0.596691579,4.232284282,3.635592703,1.561513053,0.640404509,40.9
00000265_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(c3ccccc3)=C2c2ccccc2)cc(C(C)(C)C)c1,-127.6991959,79.24937439,-0.28777,0.02788,-7.830624578,0.758653832,-3.535985373,8.58927841,0.727837192,1.373933637,13.74335341,3.471358298,1.997608186,2.088790532,13.7115343,14.60786778,-1779.466753,-1779.195632,-1779.449605,7.377581979,-0.466621087,3.922101533,3.455480446,1.52218715,0.656949443,38.9
00000266_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(c3ccccc3)=N2)cc(C(C)(C)C)c1,-113.5932159,85.35126495,-0.29041,0.01679,-7.902462674,0.456879406,-3.722791634,8.35934208,0.828963417,1.206325852,13.19382773,3.399520202,1.949144666,2.051465774,13.66307078,14.57054302,-1564.448799,-1564.170791,-1564.442194,7.564986891,-0.179731297,3.872359094,3.692627797,1.760619265,0.567981971,40.6
00000267_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C=C2)cc(C(C)(C)C)c1,-109.2143021,85.09292603,-0.29467,0.04109,-8.018383238,1.118116426,-3.450133406,9.136499664,0.651421275,1.535104914,14.27177609,3.283599638,1.89949314,3.119656178,13.61341926,15.63873342,-1317.352645,-1317.068791,-1317.320875,7.724064736,-0.864506178,4.294285457,3.429779279,1.369655793,0.730110445,41.9
00000268_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1,-111.3208618,84.75546265,-0.26616,0.0357,-7.242586224,0.97144698,-3.135569622,8.214033204,0.598475597,1.670911905,14.71703839,4.059396652,1.910829836,2.119506025,13.62475595,14.63858327,-1318.567608,-1318.312586,-1318.543308,6.939505651,-0.66123702,3.800371335,3.139134315,1.296473868,0.771322913,46.9
00000269_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C2)cc(C(C)(C)C)c1,-106.802887,84.70578766,-0.29665,0.03367,-8.07226181,0.916207838,-3.578026986,8.988469648,0.712149988,1.404198576,13.84258127,3.229721066,1.895731707,2.020292123,13.60965782,14.53936937,-1333.38991,-1333.10443,-1333.365765,7.768310472,-0.657019253,4.212664863,3.555645609,1.500548479,0.666422988,41
00000270_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=N2)cc(C(C)(C)C)c1,-105.9916,84.72322845,-0.30592,0.01979,-8.324511488,0.538513606,-3.892998941,8.863025094,0.854981262,1.169616277,13.07347023,2.977471388,1.892814937,1.997723575,13.60674105,14.51680082,-1349.402404,-1349.105005,-1349.391889,8.092643149,-0.286127871,4.18938551,3.903257639,1.818335906,0.549953392,41.9
00000271_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@@H](C#N)[C@@H]2C#N)cc(C(C)(C)C)c1,-111.4531326,85.32494354,-0.29333,0.0172,-7.981919962,0.46803608,-3.756941941,8.449956042,0.835188531,1.197334449,13.16434816,3.320062914,1.927754424,2.034526483,13.64168054,14.55360373,-1503.025929,-1502.744075,-1503.021865,7.669641936,-0.11058713,3.890114533,3.779527403,1.836042007,0.544649848,46.9
00000272_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc(C(C)(C)C)c1,-109.5228195,87.90074158,-0.28637,0.03189,-7.792528618,0.867771546,-3.462378536,8.660300164,0.692127576,1.44482034,13.97576543,3.509454258,1.94324571,2.045101224,13.65717183,14.56417847,-1992.770697,-1992.495656,-1992.751205,7.484250667,-0.530404609,4.007327638,3.476923029,1.508361038,0.662971248,45.3
00000273_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@@H](CCO)[C@@H]2CCO)cc(C(C)(C)C)c1,-119.4585571,82.9697876,-0.27748,0.04583,-7.550619272,1.247098462,-3.151760405,8.797717734,0.564555147,1.771306144,15.04619502,3.751363604,1.977247574,2.119703145,13.69117369,14.63878039,-1626.278694,-1626.015485,-1626.243203,7.162285383,-0.965759797,4.06402259,3.098262793,1.18100135,0.846739083,40.4
00000274_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc(C(C)(C)C)c1,-126.725174,81.00746918,-0.26391,0.03518,-7.181360574,0.957297052,-3.112031761,8.138657626,0.594983972,1.680717544,14.74918756,4.120622302,2.031356972,2.187025347,13.74528309,14.70610259,-1859.316689,-1859.068342,-1859.295364,6.757869556,-0.580283105,3.66907633,3.088793225,1.300142424,0.769146504,50.3
00000275_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@@H](Cl)[C@@H]2Cl)cc(C(C)(C)C)c1,-109.6148911,85.05516052,-0.28786,0.01389,-7.833073604,0.377966346,-3.727553629,8.21103995,0.846095996,1.181898986,13.11374082,3.468909272,1.917832597,2.028839949,13.63175871,14.54791719,-2237.788635,-2237.511775,-2237.788366,7.533748204,-0.007319867,3.770534035,3.763214169,1.877954256,0.532494333,46.2
00000276_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@@H](F)[C@@H]2F)cc(C(C)(C)C)c1,-109.5822067,85.66023254,-0.28796,0.02599,-7.835794744,0.707224286,-3.564285229,8.54301903,0.743538622,1.344920049,13.64822829,3.466188132,1.914707367,2.026757709,13.62863348,14.54583495,-1517.082477,-1516.804233,-1517.069348,7.571408782,-0.357258471,3.964333626,3.607075155,1.641006081,0.609382263,44.7
00000277_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc(C(C)(C)C)c1,-127.6084747,79.4783783,-0.26916,0.03075,-7.324220424,0.83675055,-3.243734937,8.160970974,0.644642431,1.551247562,14.32470203,3.977762452,2.006580894,2.167651796,13.72050701,14.68672904,-1780.679361,-1780.425687,-1780.659595,6.902824684,-0.537860532,3.720342608,3.182482076,1.361190787,0.734650873,47.4
00000278_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@@H]3CCCC[C@H]32)cc(C(C)(C)C)c1,-118.8284683,83.16532135,-0.27258,0.04472,-7.417283412,1.216893808,-3.100194802,8.63417722,0.556579253,1.796689322,15.12941733,3.884699464,1.959076106,2.128479244,13.67300222,14.64755649,-1474.623311,-1474.363795,-1474.589525,7.061793682,-0.91936436,3.990579021,3.071214661,1.181828432,0.846146507,41.1
00000279_LB-C,CC(C)(C)c1cc(N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)cc(C(C)(C)C)c1,-113.0000839,85.33609772,-0.29189,0.0378,-7.942735546,1.02859092,-3.457072313,8.971326466,0.666085947,1.501307757,14.16096736,3.35924733,1.932347834,2.004953996,13.64627395,14.52403124,-1471.002197,-1470.720192,-1470.974399,7.673750857,-0.756422497,4.215086677,3.45866418,1.41899311,0.704725057,39.4
00000280_LB-C,CC(C)(C)c1cc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(C)(C)C)c1,-85.54165649,39.29802704,-0.29292,0.04556,-7.970763288,1.239751384,-3.365505952,9.210514672,0.614874994,1.626346834,14.57092554,3.331219588,1.807022105,1.934374695,13.52094822,14.45345194,-1232.889067,-1232.606562,-1232.853081,7.687356557,-0.97922944,4.333292999,3.354063558,1.298059277,0.770380843,40.1
00000281_LB-C,CC(C)(C)c1cc(N2[C]N3C(=C2C#N)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(C)(C)C)c1,-85.71502686,39.35694122,-0.31031,0.02059,-8.443969534,0.560282726,-3.941843404,9.00425226,0.862821752,1.158987934,13.03862372,2.858013342,1.819005264,1.9109759,13.53293138,14.43005315,-1325.12978,-1324.830604,-1325.117908,8.140997806,-0.323053741,4.232025774,3.908972033,1.805289378,0.553927815,38.9
00000282_LB-C,CC(C)(C)c1cc(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(C)(C)C)c1,-86.09954071,40.54909897,-0.31058,0.04205,-8.451316612,1.14423937,-3.653538621,9.595555982,0.695548256,1.437714769,13.95246881,2.850666264,1.827964288,2.721487611,13.5418904,15.24056486,-1569.989625,-1569.691631,-1569.956023,8.108833932,-0.914357463,4.511595697,3.597238234,1.434096025,0.697303376,37.5
00000283_LB-C,CC(C)(C)c1cc(N2[C]N3C(=C2CCO)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(C)(C)C)c1,-112.0394745,33.90130997,-0.29783,0.04168,-8.104371262,1.134171152,-3.485100055,9.238542414,0.657350578,1.521258265,14.22637791,3.197611614,1.854879632,2.039268699,13.56880575,14.55834595,-1386.751778,-1386.467048,-1386.715315,7.747901922,-0.992209278,4.3700556,3.377846322,1.305457735,0.766014841,31.7
00000284_LB-C,CC(C)(C)c1cc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(C)(C)C)c1,-121.9375076,44.70079422,-0.2926,0.04525,-7.96205564,1.23131585,-3.365369895,9.19337149,0.615971765,1.623451035,14.56143126,3.339927236,1.887722942,2.069379941,13.60164906,14.58845719,-1503.265004,-1502.98717,-1503.226269,7.560252108,-1.054033579,4.307142843,3.253109264,1.228508117,0.813995436,36.9
00000285_LB-C,CC(C)(C)c1cc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(C)(C)C)c1,-85.64951324,39.25481796,-0.29809,0.03986,-8.111446226,1.084646404,-3.513399911,9.19609263,0.671153469,1.489972185,14.12380209,3.19053665,1.810531746,1.94011877,13.52445786,14.45919602,-1692.491375,-1692.204047,-1692.456586,7.818597139,-0.946657395,4.382627267,3.435969872,1.346896307,0.742447651,33.7
00000286_LB-C,CC(C)(C)c1cc(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(C)(C)C)c1,-85.68995667,39.50102234,-0.29557,0.04159,-8.042873498,1.131722126,-3.455575686,9.174595624,0.650764557,1.536654061,14.27685519,3.259109378,1.807357286,1.934448475,13.5212834,14.45352572,-1332.12926,-1331.842947,-1332.094659,7.790977568,-0.941541651,4.36625961,3.424717958,1.343105328,0.744543245,41.8
00000287_LB-C,CC(C)(C)c1cc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(C)(C)C)c1,-114.4158783,33.41120529,-0.28906,0.02999,-7.865727284,0.816069886,-3.524828699,8.68179717,0.715544093,1.397537916,13.82074336,3.436255592,1.871194319,1.998796939,13.58512043,14.51787419,-1463.947351,-1463.671687,-1463.926707,7.50120337,-0.561752142,4.031477756,3.469725614,1.493124428,0.669736548,38
00000288_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)CC[C@H]3C(C)(C)C)cc(C(C)(C)C)c1,94.18067932,79.23709106,-0.28929,0.04158,-7.871985906,1.131450012,-3.370267947,9.003435918,0.630798405,1.585292531,14.43632324,3.42999697,1.801424865,1.977111627,13.51535098,14.49618887,-1061.815658,-1061.53746,-1061.783953,7.570157057,-0.862737437,4.216447247,3.35370981,1.33374958,0.749765934,44.9
00000289_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-115.3320618,30.31451225,-0.28854,0.03193,-7.851577356,0.868860002,-3.491358677,8.720437358,0.698909063,1.430801305,13.92980205,3.45040552,1.871100137,2.024992163,13.58502625,14.54406941,-1505.215141,-1504.93891,-1505.188846,7.516632233,-0.715523763,4.116077998,3.400554235,1.404707237,0.711892111,39.3
00000290_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c1,-162.5922852,-62.91961288,-0.30163,-0.01125,-8.207774582,-0.30612825,-4.256951416,7.901646332,1.146699979,0.872067689,12.09791537,3.094208294,1.952940979,2.0459134,13.66686709,14.56499065,-2829.601715,-2829.313381,-2829.621812,7.845971808,0.546867506,3.649552151,4.196419657,2.412616289,0.414487793,67.4
00000291_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-113.6467209,32.40890121,-0.29321,0.03516,-7.978654594,0.956752824,-3.510950885,8.935407418,0.689771352,1.449755773,13.99194694,3.323328282,1.877691702,2.017991808,13.59161782,14.53706905,-1481.191251,-1480.910295,-1481.16619,7.645206098,-0.681944895,4.163575497,3.481630602,1.455690146,0.68695938,56.6
00000292_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)CC[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-138.2431793,64.18512726,-0.29113,0.04053,-7.922054882,1.102878042,-3.40958842,9.024932924,0.644065352,1.552637473,14.32925905,3.379927994,1.941183075,2.062003133,13.65510919,14.58108038,-1889.930956,-1889.652759,-1889.901062,7.570129846,-0.813457592,4.191793719,3.378336127,1.361368874,0.73455477,52.4
00000293_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-112.5031509,31.12571716,-0.29047,0.03726,-7.904095358,1.013896764,-3.445099297,8.917992122,0.665436177,1.502773722,14.16577373,3.397887518,1.869844212,2.008814861,13.58377033,14.52789211,-1405.960632,-1405.682217,-1405.928536,7.576061931,-0.873377094,4.224719513,3.351342418,1.329259371,0.752298627,50.1
00000294_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc(C(C)(C)C)c1,90.50341797,72.30408478,-0.28947,0.04434,-7.876883958,1.206553476,-3.335165241,9.083437434,0.612286222,1.633223096,14.59347034,3.425098918,1.827618883,1.986393425,13.541545,14.50547067,-1139.233925,-1138.955679,-1139.19971,7.571463204,-0.931038051,4.251250628,3.320212577,1.29653748,0.771285069,35
00000295_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc(C(C)(C)C)c1,-80.74658966,40.37610245,-0.29439,0.03934,-8.010764046,1.070496476,-3.470133785,9.081260522,0.663004241,1.508285977,14.18384644,3.29121883,1.816018914,1.965181424,13.52994503,14.48425867,-1250.12976,-1249.846286,-1250.100493,7.713724404,-0.796396044,4.255060224,3.45866418,1.405662585,0.711408279,38.3
00000296_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc(C(C)(C)C)c1,-80.94286346,42.88316727,-0.28921,0.03893,-7.869808994,1.059339802,-3.405234596,8.929148796,0.649312881,1.540089577,14.28811901,3.432173882,1.808611696,1.982762045,13.52253781,14.50183929,-1174.914219,-1174.636259,-1174.882843,7.563680744,-0.853784886,4.208732815,3.354947929,1.337181059,0.747841882,35.1
00000297_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc(C(C)(C)C)c1,-76.82402039,36.77536774,-0.29056,0.03721,-7.906544384,1.012536194,-3.447004095,8.919080578,0.666090923,1.501296543,14.16093059,3.395438492,1.787955998,1.965074349,13.50188211,14.48415159,-1135.594415,-1135.315255,-1135.564159,7.596334424,-0.823308118,4.209821271,3.386513153,1.362109053,0.734155608,35.5
00000298_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)COC[C@@H]3C(C)(C)C)cc(C(C)(C)C)c1,94.18002319,78.83087158,-0.29621,0.04057,-8.060288794,1.103966498,-3.478161148,9.164255292,0.660042992,1.515052825,14.2060325,3.241694082,1.808900594,1.960198547,13.52282671,14.47927579,-1137.02948,-1136.744362,-1136.999115,7.758459945,-0.826274161,4.292367053,3.466092892,1.399437628,0.714572754,47.7
00000299_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-115.6020126,31.38331032,-0.2952,0.03124,-8.03280528,0.850084136,-3.591360572,8.882889416,0.725995234,1.377419511,13.75478234,3.269177596,1.878274221,2.007527103,13.59220034,14.52660435,-1580.42674,-1580.143912,-1580.397126,7.696145839,-0.8058384,4.250992119,3.44515372,1.396036951,0.716313418,40.9
00000300_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c1,-162.2936707,-63.17902374,-0.31222,-0.00841,-8.495943308,-0.228847874,-4.362395591,8.267095434,1.150978324,0.868826093,12.08728735,2.806039568,1.956699667,2.034428611,13.67062578,14.55350586,-2904.827147,-2904.528416,-2904.842455,8.128888733,0.416552111,3.856168311,4.272720422,2.367134722,0.422451663,45.5
00000301_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-116.1754074,33.72437286,-0.30628,0.03367,-8.334307592,0.916207838,-3.709049877,9.25051543,0.743582944,1.344839884,13.64796545,2.967675284,1.884803767,1.984922823,13.59872988,14.50400007,-1556.407752,-1556.114065,-1556.386505,7.991634432,-0.578160616,4.284897524,3.706736908,1.603293711,0.623716037,43.8
00000302_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)COC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-137.7030182,64.39839172,-0.29375,0.03663,-7.99334875,0.996753582,-3.498297584,8.990102332,0.680642196,1.469200714,14.05569991,3.308634126,1.945996957,2.063745029,13.65992307,14.58282227,-1965.14046,-1964.859688,-1965.113508,7.640199201,-0.733401653,4.186800427,3.453398774,1.424233529,0.702132045,58.2
00000303_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-113.0307465,32.10735321,-0.2968,0.03819,-8.07634352,1.039203366,-3.518570077,9.115546886,0.679078038,1.472584805,14.06679513,3.225639356,1.877876818,2.003726602,13.59180293,14.52280385,-1481.179108,-1480.894615,-1481.152302,7.74145282,-0.729428788,4.235440804,3.506012016,1.451102828,0.689131039,43
00000304_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc(C(C)(C)C)c1,90.99752045,73.52883148,-0.29474,0.04147,-8.020288036,1.128456758,-3.445915639,9.148744794,0.648959768,1.540927573,14.2908665,3.28169484,1.834805269,1.977588013,13.54873138,14.49666526,-1214.44731,-1214.163709,-1214.416127,7.717180251,-0.848533086,4.282856669,3.434323583,1.376952275,0.726241583,48.1
00000305_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc(C(C)(C)C)c1,-81.41217804,40.20351791,-0.2983,0.04245,-8.11716062,1.15512393,-3.481018345,9.27228455,0.653425197,1.530397059,14.25634073,3.184822256,1.822028074,1.960281076,13.53595419,14.47935832,-1325.34442,-1325.057251,-1325.312307,7.814270527,-0.873839688,4.344055107,3.470215419,1.386077612,0.721460322,39
00000306_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc(C(C)(C)C)c1,-81.03104401,41.46651077,-0.29444,0.0383,-8.012124616,1.04219662,-3.484963998,9.054321236,0.670672806,1.491040028,14.12730317,3.28985826,1.815756142,1.974302193,13.52968226,14.49337944,-1250.132235,-1249.849059,-1250.10364,7.705615406,-0.778109983,4.241862695,3.463752712,1.414188024,0.70711955,39.4
00000307_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc(C(C)(C)C)c1,-77.07713318,37.64360428,-0.29575,0.03817,-8.04777155,1.038659138,-3.504556206,9.086430688,0.675838215,1.479644059,14.08993988,3.254211326,1.795405944,1.947718696,13.50933206,14.46679594,-1210.811794,-1210.527286,-1210.781782,7.741860991,-0.816668537,4.279264764,3.462596227,1.400891659,0.713831076,42.4
00000308_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(C)(C)C)c1,-78.88415527,37.43823242,-0.2962,0.03861,-8.06001668,1.050632154,-3.504692263,9.110648834,0.674094023,1.48347258,14.10249223,3.241966196,1.802349081,1.950006599,13.5162752,14.46908384,-1248.928958,-1248.64421,-1248.899733,7.748391727,-0.795253165,4.271822446,3.476569281,1.414681218,0.70687303,39.6
00000309_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc(C(C)(C)C)c1,-78.15979004,65.55493927,-0.29035,0.03747,-7.90082999,1.019611158,-3.440609416,8.920441148,0.663520613,1.507112184,14.17999799,3.401152886,1.815132728,1.973022868,13.52905884,14.49210011,-1213.028839,-1212.750157,-1212.99761,7.583327375,-0.849784811,4.216556093,3.366771282,1.344124045,0.743978953,38.6
00000310_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)OC[C@@H]3C(C)(C)C)cc(C(C)(C)C)c1,98.93779755,90.61120605,-0.28873,0.04404,-7.856747522,1.198390056,-3.329178733,9.055137578,0.611996833,1.633995384,14.59600239,3.445235354,1.788185557,1.948057342,13.50211167,14.46713459,-1097.711056,-1097.432446,-1097.656399,7.581368154,-1.48729349,4.534330822,3.047037332,1.023793462,0.976759509,40.6
00000311_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-111.1287537,25.97615242,-0.28798,0.0264,-7.836338972,0.71838096,-3.558979006,8.554719932,0.740312463,1.350780988,13.6674442,3.465643904,1.86012628,1.996025764,13.57405239,14.51510301,-1541.107084,-1540.830686,-1541.086689,7.521176537,-0.554976503,4.03807652,3.483100017,1.502198592,0.665690945,39.4
00000312_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c1,-163.6826935,-67.57077789,-0.30248,-0.01596,-8.230904272,-0.434293944,-4.332599108,7.796610328,1.203818983,0.830689675,11.96225174,3.071078604,1.94609574,2.031686105,13.66002186,14.55076335,-2865.498057,-2865.207549,-2865.521614,7.905129391,0.64101895,3.632055221,4.273074171,2.513613059,0.397833707,62.7
00000313_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-111.2481003,26.65854073,-0.29266,0.0319,-7.963688324,0.86804366,-3.547822332,8.831731984,0.712603333,1.403305252,13.83965238,3.338294552,1.86676042,1.989011942,13.58068653,14.50808919,-1517.085045,-1516.803764,-1517.059709,7.654049803,-0.68942803,4.171738917,3.482310887,1.4534094,0.688037383,53.5
00000314_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)OC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-140.473465,62.14337921,-0.2901,0.03474,-7.89402714,0.945324036,-3.474351552,8.839351176,0.682805698,1.464545481,14.04043707,3.407955736,1.930038219,2.044986786,13.64396433,14.56406403,-1925.824894,-1925.547431,-1925.79602,7.550156678,-0.785701964,4.167929321,3.382227357,1.372319564,0.728693248,60.2
00000315_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-111.2546082,26.38911057,-0.28853,0.03562,-7.851305242,0.969270068,-3.441017587,8.82057531,0.671192163,1.489886289,14.12352047,3.450677634,1.859168881,1.994211249,13.573095,14.51328849,-1441.85427,-1441.577299,-1441.825498,7.536768669,-0.782926401,4.159847535,3.376921134,1.370674796,0.729567657,53.4
00000316_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc(C(C)(C)C)c1,91.30702972,75.10399628,-0.28611,0.04341,-7.785453654,1.181246874,-3.30210339,8.966700528,0.608021131,1.644679681,14.63103236,3.516529222,1.814365138,1.97861811,13.52829125,14.49769536,-1175.125945,-1174.850176,-1175.092959,7.504060567,-0.89759524,4.200827904,3.303232663,1.298713763,0.76999261,41.4
00000317_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc(C(C)(C)C)c1,-76.54393768,38.31526947,-0.28903,0.04457,-7.864910942,1.212812098,-3.326049422,9.07772304,0.60932707,1.641154726,14.6194753,3.437071934,1.801006674,1.960832623,13.51493279,14.47990987,-1286.018756,-1285.739845,-1285.984173,7.589558785,-0.941051846,4.265305316,3.32425347,1.295412674,0.771954775,47.4
00000318_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc(C(C)(C)C)c1,-77.86126709,37.56180573,-0.28774,0.04114,-7.829808236,1.119476996,-3.35516562,8.949285232,0.628940527,1.589975454,14.45167687,3.47217464,1.794442805,1.956881973,13.50836892,14.47595922,-1210.809882,-1210.532753,-1210.779344,7.541068071,-0.830981733,4.186024902,3.355043169,1.344511192,0.743764727,36.2
00000319_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc(C(C)(C)C)c1,-65.4016037,39.13497925,-0.28805,0.03561,-7.83824377,0.968997954,-3.434622908,8.807241724,0.669712203,1.493178704,14.13431512,3.463739106,1.774100775,1.947591706,13.48802689,14.46666895,-1171.487363,-1171.209859,-1171.456497,7.551272346,-0.839907072,4.195589709,3.355682637,1.341957477,0.745180095,35.6
00000320_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)(C)C)cc(C(C)(C)C)c1,93.84123993,79.50852203,-0.3008,0.03063,-8.18518912,0.833485182,-3.675851969,9.018674302,0.749106091,1.334924402,13.61545615,3.116793756,1.811026889,1.955541644,13.524953,14.47461889,-1154.046728,-1153.757504,-1154.025777,7.870189954,-0.570106041,4.220147998,3.650041956,1.578476192,0.633522384,44.1
00000321_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-113.9432755,27.11891556,-0.29938,0.02522,-8.146548932,0.686271508,-3.730138712,8.83282044,0.787626948,1.2696366,13.40140092,3.155433944,1.87893826,2.007652913,13.59286438,14.52673016,-1597.446687,-1597.159793,-1597.424387,7.806787392,-0.60681422,4.206800806,3.599986586,1.540351447,0.649202493,50.2
00000322_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c1,-162.9229736,-63.4445343,-0.31895,-0.01764,-8.67907603,-0.480009096,-4.579542563,8.199066934,1.278938827,0.781898226,11.80228212,2.622906846,1.959647527,2.023137979,13.67357364,14.54221523,-2921.840519,-2921.535219,-2921.866481,8.30764042,0.706462367,3.800589027,4.507051393,2.672416318,0.374193195,41.3
00000323_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-114.3876266,32.46870804,-0.3028,0.0274,-8.23961192,0.74559236,-3.74700978,8.98520428,0.781288987,1.279936128,13.43516937,3.062370956,1.885410879,1.997317154,13.59933699,14.5163944,-1573.421986,-1573.131733,-1573.40181,7.898190484,-0.549017206,4.223603845,3.674586639,1.598467501,0.625599206,50.5
00000324_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-138.1419067,64.00769806,-0.30466,0.02797,-8.290225124,0.761102858,-3.764561133,9.051327982,0.782864158,1.277360816,13.42672585,3.011757752,1.947362289,2.04339539,13.6612884,14.56247264,-1982.150882,-1981.859524,-1982.132281,7.928259081,-0.506159251,4.217209166,3.711049915,1.632820537,0.612437177,57.7
00000325_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-112.889328,30.72302818,-0.3003,0.0288,-8.17158342,0.78368832,-3.69394755,8.95527174,0.761855636,1.312584632,13.54221207,3.130399456,1.877599192,1.997840533,13.59152531,14.51691778,-1498.191563,-1497.903695,-1498.168174,7.833291295,-0.636447435,4.234869365,3.59842193,1.528812258,0.654102553,49.9
00000326_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C2CCCCC2)cc(C(C)(C)C)c1,90.33460999,72.79283905,-0.30123,0.03421,-8.196890022,0.930901994,-3.632994014,9.127792016,0.722992235,1.383140719,13.77354012,3.105092854,1.836673594,1.969992513,13.55059971,14.48906976,-1231.472715,-1231.183206,-1231.448864,7.877945203,-0.649019101,4.263482152,3.614463051,1.532121242,0.65268986,43.6
00000327_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3COc2ccccc2)cc(C(C)(C)C)c1,-80.61368561,39.64390945,-0.30624,0.0304,-8.333219136,0.82722656,-3.752996288,9.160445696,0.768793441,1.300739505,13.50337616,2.96876374,1.825388988,1.947404849,13.5393151,14.46648209,-1342.360552,-1342.065766,-1342.340414,8.02153976,-0.547983173,4.284761467,3.736778294,1.629438666,0.613708279,34.4
00000328_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3Cc2ccccc2)cc(C(C)(C)C)c1,-81.40330505,42.42993164,-0.30368,0.03188,-8.263557952,0.867499432,-3.69802926,9.131057384,0.748841007,1.335396955,13.61700548,3.038424924,1.817685132,1.946760146,13.53161125,14.46583739,-1267.145211,-1266.853184,-1267.122728,7.946463508,-0.611793906,4.279128707,3.667334801,1.571505026,0.636332677,35.9
00000329_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3c2ccccc2)cc(C(C)(C)C)c1,-77.32508087,36.09658051,-0.30434,0.02691,-8.281517476,0.732258774,-3.774629351,9.01377625,0.790336167,1.265284372,13.38713153,3.0204654,1.797771197,1.930155055,13.51169731,14.4492323,-1227.82506,-1227.532485,-1227.804107,7.961375355,-0.570160464,4.26576791,3.695607445,1.600827176,0.624677051,34.6
00000330_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)(C)C)cc(C(C)(C)C)c1,93.01869202,80.08407593,-0.29901,0.03532,-8.136480714,0.961106648,-3.587687033,9.097587362,0.707412731,1.413601927,13.87341147,3.165502162,1.823263432,1.965948671,13.53718955,14.48502592,-1398.920611,-1398.633047,-1398.895366,7.82501903,-0.686951793,4.255985411,3.569033618,1.496480807,0.66823443,44.2
00000331_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-114.8117142,27.8433876,-0.29818,0.0293,-8.113895252,0.79729402,-3.658300616,8.911189272,0.750919041,1.331701483,13.60488936,3.188087624,1.889006873,2.013184588,13.60293299,14.53226183,-1842.320604,-1842.034923,-1842.291159,7.773779963,-0.801239673,4.287509818,3.486270145,1.417382122,0.705526043,53.9
00000332_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c1,-164.9394531,-66.80327606,-0.30979,-0.01631,-8.429819606,-0.443817934,-4.43681877,7.986001672,1.232491653,0.811364521,11.89889151,2.87216327,1.963666049,2.048563379,13.67759216,14.56764063,-3166.708468,-3166.411524,-3166.731829,8.080261962,0.635685515,3.722288223,4.357973738,2.551110227,0.391986199,67.7
00000333_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-115.8274384,32.27006912,-0.29393,0.03206,-7.998246802,0.872397484,-3.562924659,8.870644286,0.715530446,1.39756457,13.82083074,3.303736074,1.894254708,2.02894758,13.60818082,14.54802483,-1818.292388,-1818.011082,-1818.262055,7.654730088,-0.825403396,4.240066742,3.414663346,1.374969603,0.727288806,54.5
00000334_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-138.8732758,64.50830841,-0.29554,0.03297,-8.042057156,0.897159858,-3.572448649,8.939217014,0.713842685,1.400868876,13.83166438,3.25992572,1.957785525,2.070669761,13.67171164,14.58974701,-2227.027516,-2226.745389,-2227.002014,7.677070648,-0.693945123,4.185507885,3.491562762,1.456335869,0.68665479,46.6
00000335_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-114.6667709,28.06373596,-0.29613,0.03234,-8.058111882,0.880016676,-3.589047603,8.938128558,0.720579404,1.38777211,13.78872479,3.243870994,1.889499402,2.017521382,13.60342552,14.53659863,-1743.064884,-1742.781074,-1743.039888,7.722867434,-0.680176154,4.201521794,3.52134564,1.475640937,0.677671631,59.3
00000336_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc(C(C)(C)C)c1,89.72501373,73.34074402,-0.29744,0.03813,-8.093758816,1.037570682,-3.528094067,9.131329498,0.681579158,1.467181013,14.04907804,3.20822406,1.84796675,1.98346528,13.56189286,14.50254253,-1476.337237,-1476.051341,-1476.309315,7.779630414,-0.759796711,4.269713563,3.509916852,1.442663088,0.693162533,38.7
00000337_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc(C(C)(C)C)c1,-85.8350296,42.08102417,-0.29896,0.03654,-8.135120144,0.994304556,-3.570407794,9.1294247,0.698171694,1.432312436,13.93475651,3.166862732,1.836244819,1.970970965,13.55017093,14.49004821,-1587.233427,-1586.946035,-1587.198397,7.820338669,-0.953215342,4.386777005,3.433561663,1.343736607,0.744193464,34.5
00000338_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc(C(C)(C)C)c1,-85.78980255,42.28763962,-0.29852,0.03814,-8.123147128,1.037842796,-3.542652166,9.160989924,0.684990622,1.459874001,14.02512097,3.178835748,1.829026133,1.968739012,13.54295225,14.48781626,-1512.016202,-1511.729288,-1511.987418,7.80733162,-0.783252938,4.295292279,3.512039341,1.435806871,0.696472499,50.5
00000339_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc(C(C)(C)C)c1,-77.628479,35.08874893,-0.30043,0.0342,-8.175120902,0.93062988,-3.622245511,9.105750782,0.720460227,1.388001673,13.78947744,3.126861974,1.810284627,1.94956165,13.52421074,14.4686389,-1472.698172,-1472.409375,-1472.672475,7.858570686,-0.699251346,4.278911016,3.57965967,1.497339312,0.667851296,39.1
00000340_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)(C)C)cc(C(C)(C)C)c1,91.49356079,70.80043793,-0.29053,0.04386,-7.905728042,1.193492004,-3.356118019,9.099220046,0.618928221,1.61569624,14.53600608,3.396254834,1.846639629,1.994221796,13.56056574,14.51329904,-1215.674086,-1215.395311,-1215.640841,7.585858035,-0.904642993,4.245250514,3.340607521,1.314369856,0.760820857,40.7
00000341_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-124.2277832,48.06129074,-0.29889,0.02873,-8.133215346,0.781783522,-3.675715912,8.914998868,0.757761592,1.319676282,13.56546305,3.16876753,1.911360538,2.019358205,13.62528665,14.53843545,-1659.079338,-1658.793301,-1659.052349,7.783467222,-0.734408475,4.258937848,3.524529374,1.45838091,0.685691916,37.6
00000342_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c1,-161.2851715,-58.05966949,-0.31954,-0.01138,-8.695130756,-0.309665732,-4.502398244,8.385465024,1.208733796,0.827312021,11.95117763,2.60685212,1.982017014,2.040307313,13.69594313,14.55938456,-2983.46993,-2983.16376,-2983.488202,8.331314338,0.497206701,3.917053819,4.414260519,2.487289789,0.402044026,44.3
00000343_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-124.1744461,48.03596878,-0.28809,0.03817,-7.839332226,1.038659138,-3.400336544,8.877991364,0.651177059,1.535680636,14.27366367,3.46265065,1.916688752,2.042241681,13.63061487,14.56131893,-1635.046292,-1634.771098,-1635.014136,7.488414012,-0.875009778,4.181711895,3.306702117,1.307392661,0.764881148,55.2
00000344_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-132.2325287,70.34507751,-0.2948,0.03888,-8.02192072,1.057979232,-3.481970744,9.079899952,0.667635124,1.497824132,14.14954581,3.280062156,1.974905503,2.07780943,13.68883162,14.59688668,-2043.787848,-2043.507205,-2043.760598,7.63668893,-0.74151065,4.18909979,3.44758914,1.418666477,0.704887312,65.1
00000345_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-124.0764389,47.61912155,-0.29359,0.03619,-7.988994926,0.984780566,-3.50210718,8.973775492,0.683366478,1.463343656,14.03649672,3.31298795,1.909386953,2.030834432,13.62331307,14.54991168,-1559.818506,-1559.537626,-1559.788046,7.643138032,-0.828859244,4.235998638,3.407139394,1.370231655,0.729803604,49.7
00000346_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C2CCCCC2)cc(C(C)(C)C)c1,-102.4054489,82.63398743,-0.29392,0.04029,-7.997974688,1.096347306,-3.450813691,9.094321994,0.654700545,1.527415866,14.24656647,3.304008188,1.871661547,2.007515336,13.58558766,14.52659258,-1293.101452,-1292.81948,-1293.072236,7.672852881,-0.795008262,4.233930572,3.438922309,1.396596667,0.71602634,46.2
00000347_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3COc2ccccc2)cc(C(C)(C)C)c1,-79.90812683,71.05926514,-0.29609,0.0378,-8.057023426,1.02859092,-3.514216253,9.085614346,0.679630205,1.471388401,14.06287255,3.24495945,1.860490007,1.99540945,13.57441612,14.5144867,-1403.985946,-1403.701392,-1403.959,7.743112716,-0.733238384,4.23817555,3.504937166,1.449277453,0.689999005,38.8
00000348_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3Cc2ccccc2)cc(C(C)(C)C)c1,-80.4148941,71.71651459,-0.2897,0.04041,-7.88314258,1.099612674,-3.391764953,8.982755254,0.64034192,1.56166568,14.35885929,3.418840296,1.853289964,2.008112735,13.56721608,14.52718998,-1328.772677,-1328.494834,-1328.742064,7.56049701,-0.833022588,4.196759799,3.363737211,1.348031406,0.74182248,36.6
00000349_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3c2ccccc2)cc(C(C)(C)C)c1,-79.07604218,67.1669693,-0.2877,0.04148,-7.82871978,1.128728872,-3.349995454,8.957448652,0.626432256,1.596341807,14.47254985,3.473263096,1.834123989,2.002381339,13.5480501,14.52145858,-1289.451361,-1289.175634,-1289.418887,7.502917688,-0.883663004,4.193290346,3.309627342,1.306090473,0.765643744,39.4
00000350_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)(C)C)cc(C(C)(C)C)c1,-104.341217,80.77008057,-0.29197,0.04348,-7.944912458,1.183151672,-3.380880393,9.12806413,0.626110425,1.597162352,14.47524012,3.357070418,1.882378023,2.016491645,13.59630414,14.53556889,-1332.18485,-1331.905247,-1332.151646,7.608389074,-0.903527326,4.2559582,3.352430874,1.320359862,0.757369281,39.5
00000351_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-127.5326538,55.49203491,-0.28969,0.03156,-7.882870466,0.858791784,-3.512039341,8.74166225,0.705496276,1.417441925,13.88600145,3.41911241,1.94131652,2.063107805,13.65524264,14.58218505,-1775.585208,-1775.308921,-1775.555434,7.518156072,-0.810192224,4.164174148,3.353981924,1.350711371,0.740350619,37.6
00000352_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c1,-159.9187775,-57.75451279,-0.30104,-0.00979,-8.191719856,-0.266399606,-4.229059731,7.92532025,1.128342177,0.886255978,12.14443368,3.11026302,2.010266691,2.094948696,13.72419281,14.61402594,-3099.970116,-3099.683232,-3099.988173,7.806515278,0.49135625,3.657579514,4.148935764,2.353150206,0.424962247,72
00000353_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-127.3735352,55.57863617,-0.29848,0.03745,-8.122058672,1.01906693,-3.551495871,9.141125602,0.68991082,1.4494627,13.99098606,3.179924204,1.946834323,2.04721792,13.66076044,14.56629517,-1751.562698,-1751.277821,-1751.537589,7.751901998,-0.683251043,4.21757652,3.534325478,1.480880847,0.675273775,42.7
00000354_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-129.8267517,73.29244995,-0.29021,0.03894,-7.897020394,1.059611916,-3.418704239,8.95663231,0.652451629,1.532680671,14.26382787,3.404962482,2.000768086,2.103833289,13.7146942,14.62291054,-2160.292567,-2160.016578,-2160.258444,7.510047075,-0.928534602,4.219290838,3.290756236,1.283281601,0.779252191,46.4
00000355_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-127.2845154,55.58671188,-0.29156,0.03733,-7.933755784,1.015801562,-3.458977111,8.949557346,0.668442147,1.49601578,14.14361687,3.368227092,1.941442682,2.0581958,13.6553688,14.57727305,-1676.336982,-1676.058861,-1676.308949,7.568061779,-0.762817176,4.165439478,3.402622302,1.38974994,0.719553908,35.3
00000356_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc(C(C)(C)C)c1,-107.9758072,77.72463989,-0.29064,0.04526,-7.908721296,1.231587964,-3.338566666,9.14030926,0.609718286,1.640101705,14.61602283,3.39326158,1.904111123,2.030883959,13.61803724,14.5499612,-1409.603656,-1409.32551,-1409.569285,7.568742064,-0.935283029,4.252012547,3.316729518,1.29358681,0.77304437,37
00000357_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc(C(C)(C)C)c1,-109.7211609,32.26886749,-0.2891,0.03728,-7.86681574,1.014440992,-3.426187374,8.881256732,0.660872683,1.513150757,14.1997963,3.435167136,1.893991404,2.037411128,13.60791752,14.55648837,-1520.495491,-1520.218499,-1520.464519,7.537340109,-0.842791481,4.190065795,3.347274314,1.337001121,0.747942529,48.6
00000358_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc(C(C)(C)C)c1,-109.7329025,32.34592819,-0.28994,0.03669,-7.889673316,0.998386266,-3.445643525,8.888059582,0.667888148,1.497256694,14.14768538,3.41230956,1.888863686,2.031204807,13.6027898,14.55028205,-1445.284403,-1445.007228,-1445.256639,7.542319795,-0.75549731,4.148908552,3.393411243,1.387743272,0.720594378,40.4
00000359_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc(C(C)(C)C)c1,-110.927948,30.49202538,-0.29022,0.03695,-7.897292508,1.00546123,-3.445915639,8.902753738,0.666891107,1.499495179,14.15502457,3.404690368,1.871370077,2.020821426,13.58529619,14.53989867,-1405.963527,-1405.685949,-1405.935021,7.553285989,-0.775688168,4.164487079,3.38879891,1.378796216,0.72527034,35
00000360_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)(C)C)cc(C(C)(C)C)c1,94.27690125,79.84774017,-0.29693,0.02405,-8.079881002,0.65443417,-3.712723416,8.734315172,0.789089636,1.26728315,13.3936848,3.222101874,1.802711612,1.957949043,13.51663773,14.47702629,-1521.422604,-1521.137248,-1521.406062,7.764936258,-0.450130979,4.107533619,3.65740264,1.628300011,0.61413744,44.1
00000361_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-113.7540817,27.07108688,-0.29811,0.02181,-8.111990454,0.593480634,-3.75925491,8.705471088,0.811673334,1.232022734,13.27807857,3.189992422,1.872093418,2.000809828,13.58601953,14.51988707,-1964.816201,-1964.530736,-1964.803769,7.767902301,-0.338292125,4.053097213,3.714805088,1.702374273,0.587414892,43.8
00000362_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c1,-163.8470306,-67.15049744,-0.30872,-0.0146,-8.400703408,-0.39728644,-4.398994924,8.003416968,1.208930912,0.827177129,11.95073536,2.901279468,1.954694051,2.034987653,13.66862017,14.5540649,-3289.210082,-3288.914401,-3289.232391,8.045893963,0.607059123,3.71941742,4.326476543,2.516307954,0.397407638,66.2
00000363_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-114.7901001,32.69358826,-0.29299,0.03114,-7.972668086,0.847362996,-3.562652545,8.820031082,0.719526555,1.389802771,13.7953826,3.32931479,1.877590866,2.017077051,13.59151698,14.5361543,-1940.793535,-1940.513259,-1940.767038,7.626702346,-0.721020466,4.173861406,3.45284094,1.428187163,0.700188341,54.6
00000364_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-138.46138,63.7175293,-0.2991,0.03055,-8.13892974,0.83130827,-3.653810735,8.97023801,0.744145968,1.343822373,13.6446294,3.163053136,1.942171221,2.072524041,13.65609734,14.59160129,-2349.536842,-2349.240507,-2349.51612,8.063690219,-0.563874631,4.313782425,3.749907794,1.629869924,0.613545894,51.5
00000365_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-112.6155548,30.9082489,-0.29519,0.0304,-8.032533166,0.82722656,-3.602653303,8.859759726,0.732475328,1.365233697,13.71482943,3.26944971,1.871674631,2.009644302,13.58560075,14.52872155,-1865.565608,-1865.282859,-1865.542724,7.693996139,-0.622705678,4.158350908,3.53564523,1.503094312,0.665294248,50.4
00000366_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)cc(C(C)(C)C)c1,90.63922882,73.72470093,-0.29804,0.03359,-8.110085656,0.914030926,-3.598027365,9.024116582,0.7172891,1.394138013,13.80959629,3.19189722,1.829833006,1.967173142,13.54375912,14.48625039,-1598.838452,-1598.552041,-1598.791883,7.793644285,-1.267207687,4.530425986,3.263218299,1.17523095,0.850896583,39
00000367_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc(C(C)(C)C)c1,-80.35418701,39.67707443,-0.30128,0.02058,-8.198250592,0.560010612,-3.81911999,8.758261204,0.83268112,1.200939923,13.17616921,3.103732284,1.820945023,1.954702417,13.53487114,14.47377966,-1709.736006,-1709.446009,-1709.693789,7.891224366,-1.148783674,4.52000402,3.371220346,1.257203154,0.795416394,38.1
00000368_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc(C(C)(C)C)c1,-82.44343567,44.47393036,-0.29789,0.02822,-8.106003946,0.767905708,-3.669049119,8.873909654,0.758511297,1.318371927,13.56118654,3.19597893,1.80975619,1.988537277,13.5236823,14.50761452,-1634.524137,-1634.224182,-1634.504093,8.162195487,-0.545425302,4.353810394,3.808385093,1.66564408,0.600368357,35.8
00000369_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc(C(C)(C)C)c1,-76.64928436,36.01454163,-0.29802,0.02372,-8.109541428,0.645454408,-3.73204351,8.754995836,0.795440056,1.257165756,13.3605135,3.192441448,1.788706639,1.93862177,13.50263275,14.45769902,-1595.200583,-1594.914311,-1595.1849,7.789861901,-0.426756386,4.108309144,3.681552757,1.649563145,0.606221109,39
00000370_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)(C)C)cc(C(C)(C)C)c1,93.99071503,79.9018631,-0.29737,0.03186,-8.091854018,0.866955204,-3.612449407,8.958809222,0.728321722,1.373019601,13.74035661,3.210128858,1.803410667,1.961491839,13.51733678,14.48056908,-1161.065126,-1160.778981,-1161.042291,7.786406053,-0.621372319,4.203889186,3.582516867,1.52649446,0.655095728,44.3
00000371_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-113.7828751,26.94288063,-0.29613,0.02888,-8.058111882,0.785865232,-3.636123325,8.843977114,0.747480046,1.337828355,13.62497717,3.243870994,1.87163115,2.010959694,13.58555726,14.53003694,-1604.463304,-1604.17932,-1604.439565,7.727602218,-0.645971425,4.186786821,3.540815396,1.497254841,0.667888974,50.6
00000372_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c1,-162.9017944,-63.60837555,-0.31684,-0.01274,-8.621659976,-0.346673236,-4.484166606,8.27498674,1.214971744,0.823064408,11.93725123,2.6803229,1.953393236,2.022820426,13.66731935,14.54189767,-2928.858449,-2928.555057,-2928.878854,8.255721069,0.555248617,3.850236226,4.405484843,2.520403368,0.396761889,42.9
00000373_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-114.8018112,32.16441345,-0.30442,0.02555,-8.283694388,0.69525127,-3.794221559,8.978945658,0.801659671,1.247412133,13.32853488,3.018288488,1.879965902,1.996946826,13.59389202,14.51602407,-1580.441887,-1580.150011,-1580.427307,7.942354586,-0.396742212,4.169548399,3.772806187,1.706907459,0.585854842,43.7
00000374_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-138.6732788,64.13746643,-0.30049,0.03022,-8.176753586,0.822328508,-3.677212539,8.999082094,0.751292849,1.33103889,13.60271695,3.12522929,1.942878901,2.052646508,13.65680502,14.57172375,-1989.179048,-1988.892102,-1989.160409,7.808202384,-0.507193285,4.157697834,3.65050455,1.602591626,0.623989283,65.2
00000375_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-115.3917236,30.39149475,-0.29791,0.03013,-8.106548174,0.819879482,-3.643334346,8.926427656,0.743516089,1.344960808,13.64836192,3.195434702,1.872103191,2.001402025,13.58602931,14.52047927,-1505.210325,-1504.9248,-1505.188199,7.769534985,-0.602079436,4.185807211,3.583727774,1.534125213,0.651837276,53.2
00000376_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)cc(C(C)(C)C)c1,90.4790802,73.5976944,-0.29695,0.03665,-8.08042523,0.99729781,-3.54156371,9.07772304,0.690849096,1.447494114,13.98453177,3.221557646,1.828990744,1.971997281,13.54291686,14.49107453,-1238.480898,-1238.195215,-1238.453639,7.773834386,-0.741755553,4.257794969,3.516039417,1.451752993,0.688822413,39.1
00000377_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)cc(C(C)(C)C)c1,-80.47911072,39.844944,-0.30165,0.02889,-8.20831881,0.786137346,-3.711090732,8.994456156,0.765593505,1.306176181,13.52120107,3.093664066,1.817656532,1.9568502,13.53158265,14.47592745,-1349.377365,-1349.086546,-1349.357693,7.913592137,-0.535302661,4.224447399,3.689144738,1.610836591,0.620795433,38.2
00000378_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)cc(C(C)(C)C)c1,-81.27426147,42.26104355,-0.2984,0.0321,-8.11988176,0.87348594,-3.62319791,8.9933677,0.729846901,1.370150368,13.73094943,3.182101116,1.810164925,1.96012441,13.52409104,14.47920166,-1274.161793,-1273.874684,-1274.138158,7.812637843,-0.643141439,4.227889641,3.584748202,1.519720329,0.658015808,35.1
00000379_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)cc(C(C)(C)C)c1,-76.96834564,35.87923813,-0.3009,0.02952,-8.18791026,0.803280528,-3.692314866,8.991190788,0.758141463,1.319015051,13.56329511,3.114072616,1.78974171,1.933845016,13.50366782,14.45292226,-1234.841398,-1234.551877,-1234.818534,7.878271739,-0.62216145,4.250216594,3.628055145,1.548483923,0.645792949,35
00000380_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)(C)C)cc(C(C)(C)C)c1,-91.47223663,73.39030457,-0.2916,0.04155,-7.93484424,1.13063367,-3.402105285,9.06547791,0.638373425,1.566481248,14.37464781,3.367138636,1.865176028,2.007869516,13.57910214,14.52694676,-1292.866269,-1292.587025,-1292.835215,7.598620182,-0.845022816,4.221821499,3.376798683,1.350456118,0.740490555,40.4
00000381_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-127.0718079,53.30075455,-0.2968,0.03722,-8.07634352,1.012808308,-3.531767606,9.089151828,0.686168669,1.45736762,14.01690345,3.225639356,1.926780804,2.033482705,13.64070692,14.55255995,-1736.269205,-1735.985838,-1736.242877,7.710812784,-0.716421739,4.213617262,3.497195522,1.451291819,0.689041299,50.9
00000382_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c1,-159.7509003,-57.97225189,-0.31068,-0.00873,-8.454037752,-0.237555522,-4.345796637,8.21648223,1.149272151,0.870115924,12.09151624,2.847945124,1.997486658,2.067624221,13.71141277,14.58670147,-3060.65938,-3060.362797,-3060.675371,8.070438646,0.435137497,3.817650574,4.252788072,2.368761367,0.422161563,43.5
00000383_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-126.8516846,53.16317749,-0.29241,0.03564,-7.956885474,0.969814296,-3.493535589,8.92669977,0.683611594,1.462818959,14.03477643,3.345097402,1.931615174,2.055196746,13.64554129,14.57427399,-1712.240494,-1711.961366,-1712.214271,7.595463659,-0.713564542,4.154514101,3.440949559,1.42497216,0.701768096,51.1
00000384_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-130.0249023,73.27601624,-0.29472,0.03947,-8.019743808,1.074033958,-3.472854925,9.093777766,0.66313042,1.507998986,14.18290549,3.282239068,1.98836163,2.084269887,13.70228774,14.60334713,-2120.981254,-2120.70092,-2120.953964,7.628280608,-0.742599106,4.185439857,3.442840751,1.415998418,0.706215478,51.9
00000385_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1,-126.977684,53.74895477,-0.29168,0.03671,-7.937021152,0.998930494,-3.469045329,8.935951646,0.673362837,1.485083444,14.10777367,3.364961724,1.926483862,2.047615127,13.64040998,14.56669237,-1637.017464,-1636.739268,-1636.99043,7.570102634,-0.735632988,4.152867811,3.417234823,1.405955399,0.711260116,35.5
00000386_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc(C(C)(C)C)c1,-104.5647507,81.1237793,-0.29309,0.04388,-7.975389226,1.194036232,-3.390676497,9.169425458,0.626903352,1.595142213,14.46861681,3.32659365,1.88809949,2.017512717,13.6020256,14.53658996,-1370.283255,-1370.002726,-1370.250597,7.633586831,-0.888669901,4.261128366,3.372458465,1.334561543,0.749309768,43.6
00000387_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc(C(C)(C)C)c1,-110.0730133,29.13665962,-0.29118,0.04105,-7.923415452,1.11702797,-3.403193741,9.040443422,0.640550861,1.561156281,14.35718916,3.378567424,1.87674493,2.022217852,13.59067104,14.5412951,-1481.180001,-1480.901293,-1481.150037,7.584034871,-0.81536239,4.19969863,3.384336241,1.363637346,0.733332805,37.7
00000388_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc(C(C)(C)C)c1,-111.0608673,30.49707222,-0.29311,0.04077,-7.975933454,1.109408778,-3.433262338,9.085342232,0.648698199,1.541548908,14.29290363,3.326049422,1.871282112,2.008407213,13.58520823,14.52748446,-1405.965751,-1405.685513,-1405.936953,7.625668313,-0.783633897,4.204651105,3.421017208,1.391715798,0.718537507,40.2
00000389_LB-C,CC(C)(C)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc(C(C)(C)C)c1,-109.5168839,25.33703613,-0.29291,0.03651,-7.970491174,0.993488214,-3.48850148,8.963979388,0.678808041,1.473170528,14.0687155,3.331491702,1.853726499,1.997928039,13.56765261,14.51700529,-1366.645093,-1366.364792,-1366.616758,7.627382631,-0.771035019,4.199208825,3.428173806,1.399355942,0.714614466,35.4
00000390_LB-C,CC(C)(C)c1cc(N2[C]N3C=CC=CC3=N2)cc(C(C)(C)C)c1,81.73200989,136.404892,-0.29315,-0.00218,-7.97702191,-0.059320852,-4.018171381,7.917701058,1.01959528,0.980781316,12.45434828,3.324960966,1.716441847,1.88135537,13.43036796,14.40043262,-941.425475,-941.140462,-941.431521,7.755602748,0.164520124,3.795541312,3.960061436,2.065856394,0.484060752,34.5
00000391_LB-C,CC(C)(C)c1cc(N2[C]N3CCCC3=N2)cc(C(C)(C)C)c1,81.44139862,138.3531799,-0.29249,0.04507,-7.959062386,1.226417798,-3.366322294,9.185480184,0.616849939,1.621139821,14.55385362,3.34292049,1.710162754,1.901777538,13.42408887,14.42085478,-904.542283,-904.259548,-904.489967,7.693615179,-1.423591602,4.558603391,3.135011788,1.077994516,0.927648504,32.9
00000392_LB-C,CC(C)(C)c1cc(N2[C]N3CCOC3=N2)cc(C(C)(C)C)c1,83.14517212,136.0835419,-0.28738,0.04207,-7.820012132,1.144783598,-3.337614267,8.96479573,0.621300771,1.609526411,14.51577743,3.481970744,1.692862288,1.902103132,13.4067884,14.42118038,-940.435236,-940.156623,-940.401611,7.581449788,-0.914983325,4.248216557,3.333233232,1.307659771,0.76472491,33.3
00000393_LB-C,CC(C)(C)c1cc(N2[C]N3CCOCC3=N2)cc(C(C)(C)C)c1,82.04333496,138.7181549,-0.29753,0.04191,-8.096207842,1.140429774,-3.477889034,9.236637616,0.654768144,1.527258175,14.24604945,3.205775034,1.719727527,1.893410841,13.43365364,14.41248809,-979.761039,-979.473306,-979.712507,7.829617756,-1.320623665,4.575120711,3.254497046,1.157537876,0.863902617,33.8
00000394_LB-C,CC(C)(C)c1cc(N2[C]N3CC[C@@H](C#N)C3=N2)cc(C(C)(C)C)c1,80.85066986,137.9048462,-0.30038,0.03141,-8.173760332,0.854710074,-3.659525129,9.028470406,0.741660745,1.348325373,13.65939312,3.128222544,1.722112169,1.898631025,13.43603828,14.41770827,-996.772662,-996.48271,-996.749693,7.889999853,-0.625018647,4.25750925,3.632490603,1.549613543,0.645322187,32.8
00000395_LB-C,CC(C)(C)c1cc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)cc(C(C)(C)C)c1,79.45024872,137.0140839,-0.29702,0.03426,-8.082330028,0.932262564,-3.575033732,9.014592592,0.708898714,1.410638757,13.8636963,3.219652848,1.737133493,1.919213269,13.45105961,14.43829051,-1241.645779,-1241.359063,-1241.619851,7.801943762,-0.705537179,4.253740471,3.548203292,1.479844232,0.675746797,33.1
00000396_LB-C,CC(C)(C)c1cc(N2[C]N3CC[C@@H](CCO)C3=N2)cc(C(C)(C)C)c1,93.64863586,108.2150955,-0.29142,0.04344,-7.929946188,1.182063216,-3.373941486,9.112009404,0.624641649,1.600917906,14.48755323,3.372036688,1.765441842,1.942442581,13.47936796,14.46151983,-1058.400379,-1058.119466,-1058.366153,7.644036008,-0.931337376,4.287686692,3.356349316,1.313654838,0.761234969,33.4
00000397_LB-C,CC(C)(C)c1cc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc(C(C)(C)C)c1,-82.00592041,44.11695862,-0.29155,0.04475,-7.93348367,1.21771015,-3.35788676,9.15119382,0.616061888,1.623213542,14.56065261,3.368499206,1.807531186,1.962184879,13.5214573,14.48126212,-1174.911121,-1174.630789,-1174.875666,7.628226185,-0.964780187,4.296503186,3.331722999,1.291792146,0.774118346,31.9
00000398_LB-C,CC(C)(C)c1cc(N2[C]N3CC[C@@H](Cl)C3=N2)cc(C(C)(C)C)c1,81.3567276,137.6291504,-0.29627,0.02954,-8.061921478,0.803824756,-3.629048361,8.865746234,0.742745825,1.346355598,13.65293493,3.240061398,1.712100056,1.903289674,13.42602617,14.42236692,-1364.147146,-1363.86126,-1364.124268,7.7793583,-0.622542409,4.200950355,3.578407946,1.524060313,0.656142012,33
00000399_LB-C,CC(C)(C)c1cc(N2[C]N3CC[C@@H](F)C3=N2)cc(C(C)(C)C)c1,81.17427826,137.6059113,-0.29871,0.03329,-8.128317294,0.905867506,-3.611224894,9.0341848,0.721755506,1.385510734,13.78131055,3.173665582,1.712196487,1.89538588,13.4261226,14.41446313,-1003.78997,-1003.501205,-1003.76396,7.857699921,-0.707768514,4.282734218,3.574965703,1.492081826,0.670204531,33.2
00000400_LB-C,CC(C)(C)c1cc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc(C(C)(C)C)c1,-76.66061401,36.74825287,-0.29145,0.04129,-7.93076253,1.123558706,-3.403601912,9.054321236,0.639722497,1.563177792,14.36381697,3.371220346,1.787686483,1.951849767,13.5016126,14.47092701,-1135.592485,-1135.312225,-1135.559887,7.626266964,-0.887037217,4.256652091,3.369614873,1.333712992,0.749786503,32.7
00000401_LB-C,CC(C)(C)c1cc(N2[C]OC(C#N)=N2)cc(C(C)(C)C)c1,36.07515717,131.0937042,-0.32608,-0.0222,-8.873093312,-0.60409308,-4.738593196,8.269000232,1.357737625,0.736519326,11.65350102,2.428889564,1.676511304,2.580379211,13.39043742,15.09945646,-899.882156,-899.529479,-899.904526,9.596834918,0.608719018,4.49405795,5.102776968,2.896973412,0.345187842,31.9
00000402_LB-C,CC(C)(C)c1cc(N2[C]OC(C(F)(F)F)=N2)cc(C(C)(C)C)c1,36.22500992,131.9464264,-0.32438,0.01528,-8.826833932,0.415790192,-4.20552187,9.242624124,0.956785322,1.045166535,12.66544427,2.475148944,1.677462714,1.800895819,13.39138883,14.31997306,-1144.749193,-1144.433731,-1144.73044,8.584162667,-0.510295384,4.547229026,4.036933641,1.791952102,0.55805063,31.2
00000403_LB-C,CC(C)(C)c1cc(N2[C]OC(CCO)=N2)cc(C(C)(C)C)c1,83.3416748,136.5302124,-0.31238,0.02814,-8.500297132,0.765728796,-3.867284168,9.266025928,0.807028113,1.239114207,13.30132896,2.801685744,1.708203094,1.850073001,13.42212921,14.36915025,-961.526338,-961.222826,-961.506202,8.258986437,-0.54792875,4.403457594,3.855528843,1.687889839,0.592455726,30.5
00000404_LB-C,CC(C)(C)c1cc(N2[C]OC(Cc3ccccc3)=N2)cc(C(C)(C)C)c1,-59.34941483,67.02609253,-0.30768,0.03276,-8.372403552,0.891445464,-3.740479044,9.263849016,0.755149585,1.324240945,13.58042894,2.929579324,1.754575521,1.892968822,13.46850164,14.41204607,-1078.031896,-1077.733824,-1078.007036,8.110956421,-0.676475404,4.393715912,3.717240508,1.572459084,0.635946595,31.3
00000405_LB-C,CC(C)(C)c1cc(N2[C]OC(Cl)=N2)cc(C(C)(C)C)c1,36.18928146,130.9648438,-0.31566,0.02358,-8.589550524,0.641644812,-3.973952856,9.231195336,0.855376835,1.169075382,13.07169683,2.712432352,1.643195116,1.794471569,13.35712123,14.31354882,-1267.260643,-1266.953313,-1267.225315,8.362879562,-0.961324339,4.662101951,3.700777611,1.468839064,0.68080978,31.8
00000406_LB-C,CC(C)(C)c1cc(N2[C]OC(F)=N2)cc(C(C)(C)C)c1,36.15483856,131.1447906,-0.31542,0.01943,-8.583019788,0.528717502,-4.027151143,9.11173729,0.889948086,1.123661049,12.92279956,2.718963088,1.651546238,1.801003056,13.36547235,14.3200803,-906.906834,-906.599,-906.893724,8.376594108,-0.356741454,4.366667781,4.009926327,1.8411647,0.543134463,31.9
00000407_LB-C,CC(C)(C)c1cc(N2[C]OC(c3ccccc3)=N2)cc(C(C)(C)C)c1,-57.91798782,69.91639709,-0.30105,0.00014,-8.19199197,0.003809596,-4.094091187,8.195801566,1.022571283,0.977926934,12.44498979,3.109990906,1.740445988,1.87223587,13.4543721,14.39131312,-1038.717846,-1038.425631,-1038.723344,7.951579251,0.149608277,3.900985487,4.050593764,2.102969865,0.475517989,31.7
00000408_LB-C,CC(C)(C)c1cc(N2[C]OC=N2)cc(C(C)(C)C)c1,35.97866821,130.7319794,-0.31092,0.02706,-8.460568488,0.736340484,-3.862114002,9.196908972,0.810920528,1.233166463,13.28182845,2.841414388,1.645046967,1.820357639,13.35897308,14.33943488,-807.656331,-807.353158,-807.635503,8.249761772,-0.566759039,4.408260406,3.841501366,1.673804561,0.597441316,31.8
00000409_LB-C,CC(C)(C)c1cc(N2[C]SC(C#N)=C2C#N)cc(C(C)(C)C)c1,34.6072197,131.6600952,-0.33461,-0.04413,-9.105206554,-1.200839082,-5.153022818,7.904367472,1.679681787,0.595350862,11.19066037,2.196776322,1.714650823,1.762913444,13.42857694,14.28199069,-1299.065628,-1298.74124,-1299.114151,8.827051623,1.320378762,3.753336431,5.073715193,3.429293688,0.291605237,30.2
00000410_LB-C,CC(C)(C)c1cc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)cc(C(C)(C)C)c1,37.6276207,133.8623352,-0.32602,0.00203,-8.871460628,0.055239142,-4.408110743,8.92669977,1.088388812,0.918789305,12.25109876,2.430522248,1.715929311,1.797338768,13.42985543,14.31641601,-1788.788228,-1788.470552,-1788.791655,8.644408706,0.093253468,4.275577619,4.368831087,2.232059241,0.448016783,28.9
00000411_LB-C,CC(C)(C)c1cc(N2[C]SC(CCO)=C2CCO)cc(C(C)(C)C)c1,85.27331543,93.58782959,-0.30638,0.03341,-8.337028732,0.909132874,-3.713947929,9.246161606,0.745899207,1.340663712,13.63427329,2.964954144,1.767705794,2.921478479,13.48163191,15.44055572,-1422.322,-1422.028392,-1422.298652,7.989484731,-0.635331767,4.312408249,3.677076482,1.567672942,0.637888155,28.1
00000412_LB-C,CC(C)(C)c1cc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc(C(C)(C)C)c1,-135.8453674,39.29122162,-0.29883,0.03896,-8.131582662,1.060156144,-3.535713259,9.191738806,0.680027387,1.470529009,14.06005491,3.170400214,1.847146764,1.939860022,13.56107288,14.45893727,-1655.346884,-1655.052629,-1655.317843,8.007090507,-0.790246267,4.398668387,3.60842212,1.480074087,0.675641854,27.7
00000413_LB-C,CC(C)(C)c1cc(N2[C]SC(Cl)=C2Cl)cc(C(C)(C)C)c1,35.23603821,131.4479065,-0.31643,0.02825,-8.610503302,0.76872205,-3.920890626,9.379225352,0.819544404,1.220190139,13.23928375,2.691479574,1.654750317,1.800400275,13.36867643,14.31947752,-2033.806831,-2033.492349,-2033.786463,8.557495495,-0.554241795,4.555868645,4.00162685,1.757405524,0.569020631,29.2
00000414_LB-C,CC(C)(C)c1cc(N2[C]SC(F)=C2F)cc(C(C)(C)C)c1,35.38984299,131.7535248,-0.31834,0.02434,-8.662477076,0.662325476,-4.0000758,9.324802552,0.857959529,1.165556144,13.06015852,2.6395058,1.65670887,1.768441979,13.37063498,14.28751922,-1313.083541,-1312.771966,-1313.066009,8.478391955,-0.477070265,4.47773111,4.000660845,1.787209505,0.559531492,32.1
00000415_LB-C,CC(C)(C)c1cc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc(C(C)(C)C)c1,-96.76635742,25.74096298,-0.29351,0.01314,-7.986818014,0.357557796,-3.814630109,8.34437581,0.871928782,1.146882659,12.99893487,3.315164862,1.813320921,2.047614973,13.52724704,14.56669222,-1576.712506,-1576.422526,-1576.708424,7.890761772,-0.111076935,4.000919353,3.889842419,1.890924648,0.528841803,31.2
00000416_LB-C,CC(C)(C)c1cc(N2[C]SC=C2)cc(C(C)(C)C)c1,34.85805511,130.6527863,-0.30587,0.0327,-8.323150918,0.88981278,-3.716669069,9.212963698,0.749684326,1.333894767,13.61208035,2.978831958,1.650896856,2.654039842,13.36482297,15.17311709,-1114.600416,-1114.302207,-1114.575249,8.114684383,-0.684829304,4.399756843,3.714927539,1.568346515,0.637614195,31.9
00000417_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(C#N)=C2C#N)cc1,-55.78969955,68.20085144,-0.32326,-0.02706,-8.796357164,-0.736340484,-4.766348824,8.06001668,1.409307326,0.709568439,11.56513875,2.505625712,1.785998422,1.810081025,13.49992454,14.32915827,-1187.281783,-1186.96476,-1187.316794,8.626639662,0.952698325,3.836970668,4.789668994,2.989458489,0.334508743,34.5
00000418_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(C#N)=N2)cc1,-56.41194153,69.33130646,-0.30914,-0.00531,-8.412132196,-0.144492534,-4.278312365,8.267639662,1.106963864,0.903371856,12.20055048,2.88985068,1.75727551,1.838903947,13.47120163,14.35798119,-1111.080791,-1110.780149,-1111.09342,8.180889719,0.343652771,3.918618474,4.262271245,2.31803074,0.431400664,34.5
00000419_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(C(F)(F)F)=C2C(F)(F)F)cc1,-58.88004303,53.23197174,-0.31865,0.01712,-8.67091261,0.465859168,-4.102526721,9.136771778,0.921043335,1.085725245,12.79842169,2.631070266,1.795010683,2.496129669,13.5089368,15.01520691,-1677.00121,-1676.69252,-1676.959323,8.399887066,-1.139803912,4.769845489,3.630041577,1.381302799,0.723954227,34.2
00000420_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(C(F)(F)F)=N2)cc1,-56.88307953,68.11797333,-0.30632,0.02421,-8.335396048,0.658787994,-3.838304027,8.994184042,0.819005801,1.220992573,13.24191464,2.966586828,1.762334455,1.856283355,13.47626057,14.3753606,-1355.944453,-1355.646551,-1355.92806,8.106330483,-0.44607648,4.276203482,3.830127001,1.71529172,0.582991213,33.9
00000421_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(CCO)=C2CCO)cc1,-79.10900116,68.59952545,-0.29135,0.04836,-7.92804139,1.315943304,-3.306049043,9.243984694,0.591193118,1.691494655,14.78452183,3.373941486,1.838254883,1.95898023,13.552181,14.47805748,-1310.530319,-1310.250875,-1310.486973,7.604062462,-1.179505344,4.391783903,3.212278559,1.174777012,0.851225373,33.9
00000422_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(CCO)=N2)cc1,-75.17172241,38.56100845,-0.29339,0.03633,-7.983552646,0.988590162,-3.497481242,8.972142808,0.681686376,1.46695025,14.04832145,3.31843023,1.787303284,1.89506176,13.5012294,14.41413901,-1172.713972,-1172.429711,-1172.685394,7.735139775,-0.777647389,4.256393582,3.478746193,1.421587882,0.703438748,33.7
00000423_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(Cc3ccccc3)=C2Cc2ccccc2)cc1,-134.5618591,45.59012985,-0.28956,0.0477,-7.879332984,1.29798378,-3.290674602,9.177316764,0.589962165,1.695023951,14.79609312,3.422649892,1.908441787,2.015943071,13.6223679,14.53502032,-1543.560367,-1543.285707,-1543.51768,7.473883124,-1.161573032,4.317728078,3.156155046,1.153536593,0.866899243,31.1
00000424_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(Cc3ccccc3)=N2)cc1,-81.72427368,35.15391159,-0.29143,0.03654,-7.930218302,0.994304556,-3.467956873,8.924522858,0.673802122,1.484115244,14.10459929,3.371764574,1.828585508,1.928950951,13.54251162,14.4480282,-1289.221431,-1288.94,-1289.193781,7.658131513,-0.75239521,4.205263362,3.452868152,1.417544806,0.705445074,34
00000425_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(Cl)=C2Cl)cc1,-57.37480164,69.19949341,-0.30086,0.04226,-8.186821804,1.149953764,-3.51843402,9.336775568,0.662936464,1.508440182,14.18435202,3.115161072,1.741633748,1.842186301,13.45555986,14.36126355,-1922.019014,-1921.726204,-1921.983389,7.967770034,-0.969406125,4.468588079,3.499181954,1.37003838,0.729906559,34
00000426_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(Cl)=N2)cc1,-56.81671143,69.95098877,-0.29874,0.033,-8.129133636,0.8979762,-3.615578718,9.027109836,0.724063942,1.381093495,13.76682801,3.17284924,1.738400761,1.842222287,13.45232688,14.36129953,-1478.45409,-1478.163843,-1478.429326,7.898027216,-0.67386311,4.285945163,3.612082053,1.522083959,0.656993981,34.1
00000427_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(F)=C2F)cc1,-57.00754547,68.41116333,-0.30112,0.03373,-8.193896768,0.917840522,-3.638028123,9.11173729,0.726274705,1.376889479,13.75304455,3.108086108,1.74556972,1.880184201,13.45949583,14.39926145,-1201.296396,-1201.00216,-1201.26934,8.00657349,-0.736231638,4.371402564,3.635170926,1.511467712,0.661608576,35
00000428_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(F)=N2)cc1,-56.72583008,69.73988342,-0.29951,0.02871,-8.150086414,0.781239294,-3.68442356,8.931325708,0.759964277,1.315851324,13.55292238,3.151896462,1.73996262,1.843142819,13.45388873,14.36222007,-1118.099188,-1117.807299,-1118.077558,7.942708335,-0.588582582,4.265645458,3.677062876,1.584847068,0.630975707,34.6
00000429_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(c3ccccc3)=C2c2ccccc2)cc1,-125.1106186,16.77732658,-0.28098,0.02198,-7.645859172,0.598106572,-3.5238763,8.243965744,0.753138997,1.327776153,13.59201961,3.656123704,1.878820852,1.998635544,13.59274697,14.51771279,-1464.925427,-1464.659152,-1464.913496,7.245715535,-0.324659213,3.785187374,3.460528161,1.581857642,0.632168138,34.2
00000430_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C(c3ccccc3)=N2)cc1,-81.36218262,34.39755249,-0.28957,0.01632,-7.879605098,0.444090048,-3.717757525,8.323695146,0.830263529,1.204436862,13.18763442,3.422377778,1.812776644,1.90898347,13.52670276,14.42806072,-1249.907621,-1249.627776,-1249.899984,7.614974233,-0.207813462,3.911393847,3.703580386,1.753404056,0.570319201,34.2
00000431_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)C=C2)cc1,-58.96051788,66.88420105,-0.29542,0.03898,-8.038791788,1.060700372,-3.489045708,9.09949216,0.668907657,1.494974665,14.14020343,3.263191088,1.744308182,2.478392255,13.4582343,14.9974695,-1002.813139,-1002.525163,-1002.78094,7.836230126,-0.876179869,4.356204997,3.480025129,1.390037304,0.719405154,35.3
00000432_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)CC2)cc1,-59.97235489,65.5459137,-0.26723,0.03654,-7.271702422,0.994304556,-3.138698933,8.266006978,0.595900234,1.678133255,14.7407146,4.030280454,1.759431806,2.007960101,13.47335792,14.52703735,-1004.028707,-1003.770134,-1004.001638,7.036133332,-0.736585387,3.886359359,3.149773973,1.276397158,0.783455208,37.5
00000433_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)N=C2)cc1,-56.79825592,69.83142853,-0.29643,0.03191,-8.066275302,0.868315774,-3.598979764,8.934591076,0.724859998,1.379576749,13.76185515,3.235707574,1.738250566,1.848739463,13.45217668,14.36781671,-1018.850559,-1018.5617,-1018.825851,7.860257793,-0.672339271,4.266298532,3.593959261,1.513788014,0.660594476,34.8
00000434_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)N=N2)cc1,-56.39802933,70.60817719,-0.3058,0.01852,-8.32124612,0.503955128,-3.908645496,8.825201248,0.865561543,1.155319351,13.02659575,2.980736756,1.736828306,1.805625052,13.45075442,14.3247023,-1034.863155,-1034.561458,-1034.847878,8.209597746,-0.415708558,4.312653152,3.896944594,1.760653667,0.567970873,34.6
00000435_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)[C@@H](C#N)[C@@H]2C#N)cc1,-64.62490845,38.96154022,-0.29222,0.01388,-7.951715308,0.377694232,-3.787010538,8.32940954,0.860892285,1.161585506,13.04714022,3.350267568,1.783993616,1.90741598,13.49791973,14.42649323,-1188.485159,-1188.201847,-1188.482001,7.709316157,-0.085933601,3.897624879,3.811691278,1.863826157,0.536530725,37.6
00000436_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc1,-58.89632416,53.20878601,-0.28611,0.02943,-7.785453654,0.800831502,-3.492311076,8.586285156,0.710216143,1.408022065,13.85511711,3.516529222,1.805299021,1.925459939,13.51922514,14.44453718,-1678.230226,-1677.952903,-1678.210722,7.546347082,-0.530731146,4.038539114,3.507807968,1.523411857,0.656421305,37.4
00000437_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)[C@@H](CCO)[C@@H]2CCO)cc1,-79.05949402,73.47838593,-0.26816,0.03316,-7.297009024,0.902330024,-3.1973395,8.199339048,0.62340268,1.604099616,14.49798492,4.004973852,1.854746672,2.055845624,13.56867279,14.57492287,-1311.747547,-1311.490558,-1311.725308,6.993030475,-0.605154325,3.7990924,3.193938075,1.342589144,0.744829499,38
00000438_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc1,-126.871048,54.26081085,-0.26438,0.03502,-7.194149932,0.952943228,-3.120603352,8.14709316,0.597646614,1.673229592,14.72463726,4.107832944,1.921523253,2.107162514,13.63544937,14.62623976,-1544.774076,-1544.522994,-1544.750931,6.832292735,-0.629807853,3.731050294,3.101242441,1.288873631,0.775871254,40.3
00000439_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)[C@@H](Cl)[C@@H]2Cl)cc1,-58.99810028,66.76625061,-0.28736,0.01289,-7.819467904,0.350754946,-3.734356479,8.17022285,0.853429494,1.171742958,13.08044286,3.482514972,1.769412884,1.899246379,13.483339,14.41832362,-1923.248313,-1922.969466,-1923.247034,7.587817256,-0.034803381,3.811310318,3.776506938,1.871010684,0.534470492,37.1
00000440_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)[C@@H](F)[C@@H]2F)cc1,-58.5173912,66.44286346,-0.28759,0.02521,-7.825726526,0.685999394,-3.569863566,8.51172592,0.748609976,1.335809075,13.61835668,3.47625635,1.765588096,1.89463086,13.47951421,14.41370811,-1202.542889,-1202.262353,-1202.528312,7.63377731,-0.396660578,4.015218944,3.618558366,1.6305418,0.613293078,36.7
00000441_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1,-112.9389038,29.79333115,-0.2673,0.02937,-7.27360722,0.799198818,-3.237204201,8.072806038,0.649061243,1.540686663,14.29007664,4.028375656,1.88956393,2.075269311,13.60349004,14.59434656,-1466.136889,-1465.88282,-1466.117619,6.913573187,-0.524363678,3.718968432,3.194604754,1.372087411,0.72881654,38.2
00000442_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)[C@@H]3CCCC[C@H]32)cc1,-81.4226532,71.86592102,-0.27338,0.04547,-7.439052532,1.237302358,-3.100875087,8.67635489,0.554116701,1.804673993,15.15559619,3.862930344,1.826658686,2.027139364,13.5405848,14.54621661,-1160.083121,-1159.820432,-1160.033636,7.148135455,-1.346556129,4.247345792,2.900789663,0.990569297,1.009520488,36.1
00000443_LB-C,CC(C)(C)c1ccc(N2[C]N(c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1,-81.27513885,34.14398575,-0.29203,0.03686,-7.946545142,1.003012204,-3.471766469,8.949557346,0.673394334,1.48501398,14.10754592,3.355437734,1.789853053,1.886703884,13.50377917,14.40578113,-1156.461702,-1156.177325,-1156.433187,7.738296298,-0.775933071,4.257114684,3.481181613,1.423337909,0.702573854,34.6
00000444_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-32.08719635,25.66381264,-0.29179,0.04135,-7.940014406,1.12519139,-3.407411508,9.065205796,0.640385527,1.561559338,14.35851064,3.36196847,1.720327136,1.853390033,13.43425325,14.37246728,-1075.616847,-1075.333612,-1075.579718,7.707220879,-1.010332071,4.358776475,3.348444404,1.286149908,0.777514342,32.3
00000445_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=C2C#N)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-31.72299767,25.78293419,-0.3104,0.01961,-8.44641856,0.533615554,-3.956401503,8.980034114,0.871550857,1.147379975,13.00056539,2.855564316,1.732222309,1.814314934,13.44614842,14.33339218,-1167.859087,-1167.557377,-1167.847003,8.209951494,-0.328822558,4.269387026,3.940564468,1.818533695,0.549893578,36.3
00000446_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-31.66956711,26.73789024,-0.31211,0.04118,-8.492950054,1.120565452,-3.686192301,9.613515506,0.706714088,1.414999386,13.87799324,2.809032822,1.743113167,2.75499197,13.45703928,15.27406922,-1412.719092,-1412.418621,-1412.684701,8.176236569,-0.935827257,4.556031913,3.620204656,1.438300038,0.695265225,35.6
00000447_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=C2CCO)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-60.73718643,0.737553,-0.28782,0.05311,-7.831985148,1.445197454,-3.193393847,9.277182602,0.549615368,1.819454218,15.20405524,3.469997728,1.770270225,1.959451886,13.48419634,14.47852913,-1229.478966,-1229.202269,-1229.432839,7.529312746,-1.255180248,4.392246497,3.137066249,1.120290569,0.892625563,36
00000448_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-94.87285614,8.84455204,-0.28897,0.04479,-7.863278258,1.218798606,-3.322239826,9.082076864,0.607640611,1.645709623,14.63440917,3.438704618,1.815361869,1.965415085,13.52928798,14.48449233,-1345.988121,-1345.712005,-1345.947973,7.513502922,-1.092483287,4.302993105,3.210509818,1.197698095,0.834934951,31.7
00000449_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-32.22857285,25.65321541,-0.29823,0.03954,-8.115255822,1.075938756,-3.519658533,9.191194578,0.673905665,1.483887214,14.10385166,3.186727054,1.721454723,1.863811258,13.43538084,14.3828885,-1535.221268,-1534.932408,-1535.186471,7.860285004,-0.946875086,4.403580045,3.456704959,1.356715338,0.737074294,31.6
00000450_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-32.09614563,25.88023567,-0.29709,0.03971,-8.084234826,1.080564694,-3.501835066,9.16479952,0.669018935,1.494726005,14.13938816,3.21774805,1.721307029,1.854513035,13.43523314,14.37359028,-1174.860787,-1174.571778,-1174.82537,7.864339503,-0.963746154,4.414042828,3.450296674,1.348485686,0.741572573,31.8
00000451_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-83.67816925,-3.026496172,-0.28818,0.03207,-7.841781252,0.872669598,-3.484555827,8.71445085,0.696666349,1.435407353,13.94490363,3.460201624,1.794279222,1.941668903,13.50820534,14.46074615,-1306.672749,-1306.397097,-1306.648757,7.500876833,-0.652855909,4.076866371,3.424010462,1.437850371,0.69548266,31.6
00000452_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)CC[C@H]3C(C)(C)C)cc1,76.57987976,140.1912842,-0.28928,0.04274,-7.871713792,1.163015236,-3.354349278,9.034729028,0.622689349,1.605937216,14.50400975,3.430269084,1.7100026,1.846580185,13.42392871,14.36565743,-904.54624,-904.265102,-904.511441,7.650158573,-0.946929509,4.298544041,3.351614532,1.30664242,0.765320324,36.5
00000453_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-71.49599457,-7.859395981,-0.28936,0.03345,-7.873890704,0.91022133,-3.481834687,8.784112034,0.690062509,1.449144079,13.98994141,3.428092172,1.793801128,1.907444543,13.50772724,14.42652179,-1347.945277,-1347.665165,-1347.916941,7.622239677,-0.77106223,4.196650954,3.425588723,1.398097939,0.715257474,46.7
00000454_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-131.2189026,-72.54885101,-0.30618,-0.00949,-8.331586452,-0.258236186,-4.294911319,8.073350266,1.14241688,0.875337206,12.10863495,2.970396424,1.891864361,1.948996714,13.60579048,14.46807396,-2672.336626,-2672.04009,-2672.353625,8.06915971,0.462566589,3.803296561,4.26586315,2.392344131,0.418000064,58.1
00000455_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-83.65570068,-4.158535957,-0.29342,0.03511,-7.984368988,0.955392254,-3.514488367,8.939761242,0.690825412,1.44754374,13.98469448,3.317613888,1.80255872,1.907427498,13.51648484,14.42650474,-1323.921508,-1323.637471,-1323.894904,7.729044422,-0.723932086,4.226488254,3.502556168,1.451311227,0.689032084,52.2
00000456_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)CC[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-177.8455353,47.99999619,-0.28783,0.03752,-7.832257262,1.020971728,-3.405642767,8.85322899,0.655037991,1.526629011,14.24398665,3.469725614,1.87799655,1.97318498,13.59192266,14.49226223,-1732.65195,-1732.374518,-1732.621488,7.549313125,-0.828913667,4.189113396,3.360199729,1.34765297,0.742030792,43.2
00000457_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc1,-80.92064667,-3.44511342,-0.28855,0.03745,-7.85184947,1.01906693,-3.41639127,8.8709164,0.657864914,1.520068906,14.22247842,3.450133406,1.792880328,1.91057949,13.50680644,14.42965674,-1248.690699,-1248.411369,-1248.658038,7.600960362,-0.888751535,4.244855949,3.356104413,1.326716026,0.753740801,45.8
00000458_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc1,78.21537781,116.129303,-0.2888,0.04411,-7.85865232,1.200294854,-3.329178733,9.058947174,0.611739467,1.634682824,14.59825626,3.443330556,1.742311734,1.870236283,13.45623785,14.38931353,-981.964465,-981.683981,-981.928473,7.632362318,-0.979392709,4.305877513,3.326484804,1.284929857,0.778252598,35.4
00000459_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc1,-13.98687267,43.8519783,-0.29319,0.03897,-7.978110366,1.060428258,-3.458841054,9.038538624,0.661809499,1.511008835,14.19277371,3.32387251,1.728113586,1.851835795,13.4420397,14.37091304,-1092.861185,-1092.576051,-1092.830178,7.758895328,-0.84374388,4.301319604,3.457575724,1.38967003,0.719595284,32.8
00000460_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc1,-15.84578609,48.21517563,-0.28985,0.04091,-7.88722429,1.113218374,-3.387002958,9.000442664,0.637290268,1.569143685,14.38337699,3.414758586,1.719116598,1.850572758,13.43304271,14.36965,-1017.645196,-1017.363631,-1017.610997,7.661777841,-0.930602669,4.296190255,3.365587586,1.318281911,0.75856309,32.6
00000461_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc1,7.360039711,49.76593018,-0.29098,0.03732,-7.917973172,1.015529448,-3.451221862,8.93350262,0.666644028,1.500050939,14.15684671,3.384009704,1.693590396,1.82941005,13.40751651,14.3484873,-978.325015,-978.04248,-978.292778,7.688172899,-0.877213902,4.2826934,3.405479499,1.353971617,0.738567919,31.4
00000462_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)COC[C@@H]3C(C)(C)C)cc1,76.52050781,140.7429962,-0.29443,0.04072,-8.011852502,1.108048208,-3.451902147,9.11990071,0.653276215,1.530746072,14.25748501,3.290130374,1.720098579,1.843530784,13.43402469,14.36260803,-979.751876,-979.465646,-979.701043,7.788719022,-1.383237096,4.585978059,3.202740963,1.118360091,0.894166386,45.3
00000463_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-85.27541351,-3.203224182,-0.2937,0.03112,-7.99198818,0.846818768,-3.572584706,8.838806948,0.722007029,1.385028068,13.77972806,3.309994696,1.803320766,1.905499963,13.51724688,14.42457721,-1423.156975,-1422.872739,-1423.126829,7.73445949,-0.820314864,4.277387177,3.457072313,1.397038482,0.715799896,36.7
00000464_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-132.1003265,-75.18060303,-0.3052,-0.00784,-8.30491928,-0.213337376,-4.259128328,8.091581904,1.120928783,0.892117336,12.16365096,2.997063596,1.889912457,1.955709503,13.60383857,14.47478675,-2747.547965,-2747.2532,-2747.562463,8.020968321,0.394510877,3.813228722,4.207739599,2.321532988,0.430749856,71.1
00000465_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-84.60648346,-4.611213684,-0.30265,0.03173,-8.23553021,0.863417722,-3.686056244,9.098947932,0.746625365,1.339359801,13.62999823,3.066452666,1.810504571,1.896441031,13.52443069,14.41551828,-1399.141183,-1398.848025,-1399.102107,7.977239601,-1.063312666,4.520276134,3.456963467,1.321887874,0.756493815,43.9
00000466_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-177.0660706,48.33799744,-0.28976,0.03602,-7.884775264,0.980154628,-3.452310318,8.864929892,0.672224523,1.487598215,14.1160187,3.417207612,1.883207127,1.975622154,13.59713324,14.4946994,-1807.865225,-1807.585569,-1807.836946,7.609831278,-0.769511181,4.18967123,3.420160049,1.395991967,0.7163365,53.9
00000467_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-86.29475403,-4.240900993,-0.2952,0.03874,-8.03280528,1.054169636,-3.489317822,9.086974916,0.669933557,1.49268534,14.13269756,3.269177596,1.800360678,1.903416423,13.51428679,14.42249367,-1323.906567,-1323.621029,-1323.870873,7.769888733,-0.971283712,4.370586222,3.399302511,1.321934515,0.756467123,34.1
00000468_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc1,78.24719238,116.2005005,-0.29375,0.04098,-7.99334875,1.115123172,-3.439112789,9.108471922,0.649258014,1.540219726,14.28854572,3.308634126,1.751023643,1.866030997,13.46494976,14.38510824,-1057.17625,-1056.890691,-1057.143428,7.770460173,-0.893132571,4.331796372,3.438663801,1.36483894,0.732687184,43.6
00000469_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc1,-13.86576271,45.5899086,-0.29818,0.03579,-8.113895252,0.973896006,-3.569999623,9.087791258,0.70120984,1.426106627,13.91440989,3.188087624,1.737232941,1.84669366,13.45115906,14.36577091,-1168.078412,-1167.788077,-1168.050812,7.900421819,-0.75103464,4.32572823,3.57469359,1.47702694,0.677035722,32.4
00000470_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc1,-14.20423603,46.3454895,-0.29478,0.03801,-8.021376492,1.034305314,-3.493535589,9.055681806,0.673874766,1.483955255,14.10407475,3.280606384,1.728173487,1.848969616,13.4420996,14.36804686,-1092.864005,-1092.57747,-1092.833552,7.797018499,-0.828668764,4.312843632,3.484174867,1.407363163,0.710548653,32.9
00000471_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc1,7.936890125,48.35919189,-0.29541,0.03684,-8.038519674,1.002467976,-3.518025849,9.04098765,0.684466474,1.460991938,14.02878628,3.263463202,1.702973835,1.82947187,13.41689995,14.34854912,-1053.542177,-1053.255102,-1053.512333,7.811712655,-0.812097022,4.311904838,3.499807817,1.420329902,0.704061781,33.2
00000472_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,7.250506401,47.98868179,-0.29527,0.0376,-8.034710078,1.02314864,-3.505780719,9.057858718,0.678443925,1.473961167,14.07130772,3.267272798,1.711670656,1.832876621,13.42559677,14.35195387,-1091.659437,-1091.372682,-1091.629368,7.803005007,-0.818219587,4.310612297,3.49239271,1.414741805,0.706842759,36.1
00000473_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc1,-38.70321274,57.05752945,-0.29063,0.04072,-7.908449182,1.108048208,-3.400200487,9.01649739,0.641122758,1.559763691,14.35262336,3.393533694,1.728555071,1.8546811,13.44248119,14.37375835,-1055.757765,-1055.475952,-1055.704184,7.668526268,-1.458014023,4.563270146,3.105256122,1.056546652,0.94647974,33.8
00000474_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(C)(C)C)cc1,83.4294281,135.4061279,-0.2875,0.04307,-7.8232775,1.171994998,-3.325641251,8.995272498,0.614761239,1.626647773,14.57191222,3.478705376,1.694084138,1.825581837,13.40801025,14.34465908,-940.441422,-940.161309,-940.386365,7.622266888,-1.49817805,4.560222469,3.062044419,1.028032743,0.972731663,36.4
00000475_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-64.88319397,-26.90513039,-0.28582,0.02792,-7.777562348,0.759742288,-3.50891003,8.537304636,0.721097004,1.386775973,13.78545881,3.524420528,1.781922507,1.893473794,13.49584862,14.41255104,-1383.837977,-1383.560806,-1383.815568,7.542210949,-0.609780263,4.075995606,3.466215343,1.473829951,0.678504328,50.4
00000476_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,134.5536499,-34.74325562,-0.30336,-0.0163,-8.254850304,-0.44354582,-4.349198062,7.811304484,1.210778803,0.82591469,11.94659628,3.047132572,1.875476464,1.936870596,13.58940258,14.45594784,-2708.227868,-2707.933607,-2708.243431,8.007253775,0.423491018,3.791881379,4.215372397,2.343080211,0.426788633,57.9
00000477_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-69.96902466,-20.6893177,-0.29218,0.03132,-7.950626852,0.852261048,-3.549182902,8.8028879,0.715486748,1.397649926,13.82111059,3.351356024,1.790411829,1.890144716,13.50433794,14.40922196,-1359.816826,-1359.53361,-1359.793032,7.706703862,-0.647468052,4.177085957,3.529617905,1.49125523,0.670576022,38.3
00000478_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-179.1375885,45.83750153,-0.28281,0.03043,-7.695656034,0.828042902,-3.433806566,8.523698936,0.691661427,1.445794086,13.97895799,3.606326842,1.864442183,1.964510931,13.5783683,14.48358818,-1768.548721,-1768.275419,-1768.52697,7.436930043,-0.591875161,4.014402602,3.422527441,1.45895856,0.685420427,51.6
00000479_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-65.10197449,-27.23633575,-0.28605,0.03164,-7.78382097,0.860968696,-3.461426137,8.644789666,0.692987994,1.443026443,13.96988388,3.518161906,1.779428707,1.895075923,13.49335482,14.41415317,-1284.584693,-1284.307228,-1284.557908,7.550211101,-0.728857349,4.139534225,3.410676876,1.405075562,0.711705496,46.2
00000480_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc1,69.90215302,124.9170914,-0.28678,0.04387,-7.803685292,1.193764118,-3.304960587,8.99744941,0.60699227,1.647467438,14.64017242,3.498297584,1.727577258,1.852082829,13.44150337,14.37116007,-1017.867045,-1017.587801,-1017.811547,7.598620182,-1.510178277,4.554399229,3.044220952,1.017398864,0.982898679,40.1
00000481_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc1,10.73349285,43.7824707,-0.28695,0.04281,-7.80831123,1.164920034,-3.321695598,8.973231264,0.614809834,1.626519201,14.57149068,3.493671646,1.710307069,1.840920395,13.42423318,14.35999764,-1128.754161,-1128.474605,-1128.719623,7.607110138,-0.939827333,4.273468736,3.333641403,1.300251118,0.769082208,31
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00000483_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc1,13.61654568,28.91348267,-0.28839,0.03553,-7.847495646,0.966821042,-3.440337302,8.814316688,0.671403194,1.489417997,14.12198511,3.45448723,1.673093935,1.813081307,13.38702005,14.33215855,-1014.217866,-1013.937198,-1014.18418,7.637369215,-0.91664322,4.277006218,3.360362997,1.320086867,0.757525906,31.4
00000484_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)(C)C)cc1,77.06821442,139.6495667,-0.30041,0.02943,-8.174576674,0.800831502,-3.686872586,8.975408176,0.757237398,1.320589821,13.56845821,3.127406202,1.722692825,1.831793073,13.43661894,14.35087032,-996.777179,-996.485284,-996.755848,7.942871603,-0.580446373,4.261658988,3.681212615,1.589912092,0.628965592,40.7
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00000486_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-130.7280121,-77.82071686,-0.31032,-0.01603,-8.444241648,-0.436198742,-4.440220195,8.008042906,1.230984625,0.812357831,11.90214822,2.857741228,1.89651234,1.95168147,13.61043845,14.47075872,-2764.566305,-2764.266617,-2764.589687,8.154930043,0.636256955,3.759336544,4.395593499,2.569767562,0.389140253,62.4
00000487_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-85.94763184,0.47389394,-0.30786,0.02118,-8.377301604,0.576337452,-3.900482076,8.953639056,0.84958531,1.177044834,13.0978258,2.924681272,1.814286164,1.890265456,13.52821228,14.4093427,-1416.156772,-1415.858934,-1416.145939,8.104588953,-0.294781096,4.199685025,3.904903928,1.815406941,0.550840683,37.3
00000488_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-178.6057892,48.6762352,-0.29856,0.02796,-8.124235584,0.760830744,-3.68170242,8.885066328,0.762792995,1.310971662,13.53692373,3.177747292,1.885445435,1.963739798,13.59937155,14.48281704,-1824.893588,-1824.605797,-1824.873111,7.831196017,-0.557207838,4.194201928,3.63699409,1.576906195,0.63415313,59.5
00000489_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-81.15045929,-3.168199539,-0.29893,0.02882,-8.134303802,0.784232548,-3.675035627,8.91853635,0.757180681,1.32068874,13.56878253,3.167679074,1.802186396,1.898722031,13.51611251,14.41779928,-1340.921558,-1340.632087,-1340.897673,7.876911169,-0.649944289,4.263427729,3.61348344,1.531310415,0.653035459,45.6
00000490_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C2CCCCC2)cc1,77.23947144,115.3289032,-0.29949,0.03114,-8.149542186,0.847362996,-3.651089595,8.996905182,0.740835596,1.349827148,13.6643169,3.15244069,1.75398956,1.860380903,13.46791568,14.37945815,-1074.199423,-1073.90857,-1074.152713,7.914517324,-1.271044494,4.592780909,3.321736415,1.201225688,0.83248303,34.7
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00000492_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3Cc2ccccc2)cc1,-15.80182552,49.12410355,-0.30019,0.029,-8.168590166,0.7891306,-3.689729783,8.957720766,0.759909034,1.315946982,13.55323601,3.13339271,1.731351789,1.838702328,13.4452779,14.35777957,-1109.875431,-1109.583861,-1109.853334,7.934027898,-0.601290306,4.267659102,3.666368796,1.574898537,0.63496154,30.9
00000493_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3c2ccccc2)cc1,7.042042732,50.07422638,-0.30124,0.02572,-8.197162136,0.699877208,-3.748642464,8.897039344,0.789718904,1.266273347,13.39037402,3.10482074,1.706087385,1.81799784,13.4200135,14.33707509,-1070.555596,-1070.263117,-1070.535459,7.958763061,-0.547955962,4.253359511,3.705403549,1.614020097,0.619570972,31.3
00000494_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)(C)C)cc1,76.79296875,136.0677338,-0.29683,0.03439,-8.077159862,0.935800046,-3.570679908,9.012959908,0.707301216,1.4138248,13.87414219,3.224823014,1.737458065,1.850486129,13.45138418,14.36956337,-1241.650423,-1241.362029,-1241.624208,7.847604492,-0.713346851,4.280475671,3.56712882,1.486331076,0.672797613,36.5
00000495_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-83.49596405,1.036502719,-0.30034,0.02901,-8.172671876,0.789402714,-3.691634581,8.96207459,0.760324283,1.315228281,13.55087965,3.129311,1.818267537,1.905857122,13.53219365,14.42493437,-1685.05305,-1684.762453,-1685.032555,7.907551206,-0.557697643,4.232624424,3.674926781,1.595356154,0.626819283,47.2
00000496_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-130.7847443,-78.28967285,-0.30732,-0.01281,-8.362607448,-0.348578034,-4.355592741,8.014029414,1.183623565,0.844863206,12.00872166,2.939375428,1.90534192,1.965139877,13.61926804,14.48421712,-3009.440258,-3009.14354,-3009.460025,8.074112185,0.537887744,3.768112221,4.305999964,2.460334858,0.406448739,62.4
00000497_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-85.95192719,0.607991934,-0.30493,0.02438,-8.297572202,0.663413932,-3.817079135,8.960986134,0.812973757,1.230052006,13.27161726,3.004410674,1.826290027,1.906316764,13.54021614,14.42539401,-1661.03002,-1660.735073,-1661.015885,8.025920796,-0.384633139,4.205276967,3.820643828,1.735595465,0.57617113,37.2
00000498_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-178.8561707,48.53151321,-0.29244,0.03043,-7.957701816,0.828042902,-3.564829457,8.785744718,0.723217523,1.382709861,13.77212749,3.34428106,1.893936121,1.981660784,13.60786224,14.50073803,-2069.7599,-2069.477684,-2069.738707,7.679492462,-0.5766912,4.128091831,3.551400631,1.52763637,0.654606043,51.7
00000499_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-82.7233963,0.191621095,-0.29579,0.03267,-8.048860006,0.888996438,-3.579931784,8.937856444,0.716945481,1.394806197,13.81178703,3.25312287,1.815735243,1.913484701,13.52966136,14.43256195,-1585.794829,-1585.508627,-1585.765632,7.787957103,-0.794491246,4.291224174,3.496732929,1.424668192,0.701917826,47.3
00000500_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc1,76.55461121,116.4661865,-0.29723,0.0343,-8.088044422,0.93335102,-3.577346701,9.021395442,0.709281036,1.409878382,13.86120331,3.213938454,1.767996506,1.873260629,13.48192262,14.39233787,-1319.069271,-1318.780669,-1319.043503,7.853264463,-0.701183355,4.277223909,3.576040554,1.494902572,0.668939916,42
00000501_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc1,-14.20105076,51.43824387,-0.29704,0.03358,-8.082874256,0.913758812,-3.584557722,8.996633068,0.714103485,1.40035726,13.82998697,3.21910862,1.752878328,1.862458126,13.46680444,14.38153537,-1429.959802,-1429.670947,-1429.934345,7.860148947,-0.69272061,4.276434778,3.583714169,1.501602141,0.665955364,40
00000502_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc1,-14.22134972,51.51821518,-0.29617,0.03583,-8.059200338,0.974984462,-3.542107938,9.0341848,0.694391853,1.440109062,13.96031884,3.242782538,1.744774957,1.856826655,13.45870107,14.3759039,-1354.745898,-1354.458384,-1354.717859,7.82365846,-0.762980445,4.293319452,3.530339008,1.45147521,0.68895424,45.9
00000503_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc1,1.836083531,62.1751709,-0.29822,0.02918,-8.114983708,0.794028652,-3.660477528,8.90901236,0.751996697,1.329793075,13.59863238,3.186999168,1.721725469,1.836137765,13.43565158,14.35521501,-1315.428519,-1315.138991,-1315.40511,7.878462219,-0.636991663,4.257726941,3.620735278,1.539521456,0.649552493,31.4
00000504_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)(C)C)cc1,92.66172028,106.0337677,-0.29507,0.03675,-8.029267798,1.00001895,-3.514624424,9.029286748,0.684028827,1.461926692,14.03185101,3.272715078,1.767367728,1.875253425,13.48129384,14.39433067,-1058.40336,-1058.117226,-1058.375756,7.786106728,-0.751143486,4.268625107,3.517481621,1.449257858,0.690008334,39.8
00000505_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-102.7808228,15.14890003,-0.29169,0.03043,-7.937293266,0.828042902,-3.554625182,8.765336168,0.720757307,1.387429569,13.78760172,3.36468961,1.841405426,1.940737383,13.55533154,14.45981463,-1501.804477,-1501.522897,-1501.779777,7.662186012,-0.67212158,4.167153796,3.495032216,1.465658671,0.682287097,34.7
00000506_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-141.8590088,-78.29322815,-0.30783,-0.01112,-8.376485262,-0.302590768,-4.339538015,8.073894494,1.166202394,0.857484091,12.050101,2.925497614,1.925770859,1.979462948,13.63969697,14.49854019,-2826.19537,-2825.897864,-2826.208814,8.095554768,0.365830062,3.864862353,4.230692415,2.315575132,0.431858153,62.2
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00000508_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-146.4172668,56.79305267,-0.29335,0.03655,-7.98246419,0.99457667,-3.49394376,8.97704086,0.679936918,1.47072467,14.06069641,3.319518686,1.916073181,1.99650082,13.6299993,14.51557807,-1886.510915,-1886.228801,-1886.478937,7.6767169,-0.870166149,4.273441524,3.403275375,1.355147042,0.737927302,66.5
00000509_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-100.932869,15.94326115,-0.29003,0.03688,-7.892122342,1.003556432,-3.444282955,8.895678774,0.6667892,1.49972435,14.15577594,3.409860534,1.840525344,1.942832429,13.55445146,14.46190968,-1402.548389,-1402.268374,-1402.514464,7.619600171,-0.923146745,4.271373458,3.348226713,1.312297114,0.762022555,46.7
00000510_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C2CCCCC2)cc1,94.53497314,88.63393402,-0.28757,0.0441,-7.825182298,1.20002274,-3.312579779,9.025205038,0.607918864,1.644956357,14.63193948,3.476800578,1.794028571,1.911309182,13.50795469,14.43038643,-1135.83141,-1135.552979,-1135.796446,7.576497313,-0.95141939,4.263958351,3.312538962,1.286705154,0.777178825,41.9
00000511_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3COc2ccccc2)cc1,-53.07324219,49.07144165,-0.28945,0.043,-7.87633973,1.1700902,-3.353124765,9.04642993,0.621429988,1.609191734,14.51468014,3.425643146,1.781264685,1.896433384,13.4951908,14.41551063,-1246.721063,-1246.440472,-1246.666646,7.635273937,-1.480762754,4.558018346,3.077255592,1.038774009,0.962673297,31
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00000513_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3c2ccccc2)cc1,-42.32331085,58.47378922,-0.29274,0.03741,-7.965865236,1.017978474,-3.473943381,8.98384371,0.671665882,1.488835487,14.12007527,3.33611764,1.751771848,1.867911602,13.46569796,14.38698885,-1132.181613,-1131.897978,-1132.152161,7.718105439,-0.801430153,4.259767796,3.458337643,1.403844039,0.71232984,35.1
00000514_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)(C)C)cc1,-78.16771698,26.16116905,-0.2709,0.03414,-7.37156826,0.928997196,-3.221285532,8.300565456,0.62505865,1.59984987,14.48405153,3.930414616,1.807550735,2.084988377,13.52147685,14.60406562,-1174.851821,-1174.589955,-1174.826603,7.125740472,-0.686217085,3.905978779,3.219761694,1.327050907,0.753550594,35.2
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00000552_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc1,-77.45496368,-2.587830782,-0.28934,0.04156,-7.873346476,1.130905784,-3.371220346,9.00425226,0.631097747,1.584540597,14.43385792,3.4286364,1.794526941,1.908290432,13.50845306,14.42736768,-1248.692403,-1248.412885,-1248.659012,7.606076105,-0.908615857,4.257345981,3.348730124,1.317016927,0.759291684,45.1
00000553_LB-C,CC(C)(C)c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc1,-65.33783722,-27.83627129,-0.29134,0.03899,-7.927769276,1.060972486,-3.433398395,8.988741762,0.655721615,1.525037419,14.23876839,3.3742136,1.773535094,1.889387355,13.48746121,14.4084646,-1209.374255,-1209.092747,-1209.343859,7.660226791,-0.827117714,4.243672253,3.416554538,1.375323566,0.727101625,35.5
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00000555_LB-C,CC(C)(C)c1ccc(N2[C]N3CCCC3=N2)cc1,22.61598778,92.9977951,-0.28949,0.0428,-7.877428186,1.16464792,-3.356390133,9.042076106,0.622940716,1.605289194,14.50188512,3.42455469,1.594437326,1.766504174,13.30836344,14.28558142,-747.272942,-746.990218,-747.236376,7.693315854,-0.995012052,4.344163953,3.349151901,1.291021538,0.774580416,29.2
00000556_LB-C,CC(C)(C)c1ccc(N2[C]N3CCOC3=N2)cc1,74.681633,44.12462234,-0.28829,0.04215,-7.844774506,1.14696051,-3.348906998,8.991735016,0.623638156,1.603493935,14.49599911,3.45720837,1.572573523,1.742199961,13.28649964,14.26127721,-783.165938,-782.883481,-783.130111,7.68605041,-0.974902828,4.330476619,3.355573791,1.300073463,0.769187303,29
00000557_LB-C,CC(C)(C)c1ccc(N2[C]N3CCOCC3=N2)cc1,22.75844765,94.09685516,-0.29482,0.03955,-8.022464948,1.07621087,-3.473127039,9.098675818,0.662877306,1.508574801,14.18479339,3.279517928,1.606651632,1.75904133,13.32057775,14.27811858,-822.491756,-822.203716,-822.45858,7.837971656,-0.902765406,4.370368531,3.467603125,1.375658751,0.726924464,30.1
00000558_LB-C,CC(C)(C)c1ccc(N2[C]N3CC[C@@H](C#N)C3=N2)cc1,22.31915474,92.32226563,-0.30089,0.03074,-8.187638146,0.836478436,-3.675579855,9.024116582,0.748543481,1.33592774,13.61874573,3.11434473,1.610792867,1.748043735,13.32471898,14.26712098,-839.503228,-839.209574,-839.479092,7.990736456,-0.65677435,4.323755403,3.666981053,1.554985052,0.643092999,29.2
00000560_LB-C,CC(C)(C)c1ccc(N2[C]N3CC[C@@H](CCO)C3=N2)cc1,0.677454114,177.42453,-0.28922,0.04293,-7.870081108,1.168185402,-3.350947853,9.03826651,0.621183913,1.609829197,14.51677015,3.431901768,1.665592422,1.813225107,13.37951854,14.33230235,-901.130045,-900.848427,-901.094211,7.663220045,-0.975093308,4.319156676,3.344063369,1.294553619,0.772467038,29.3
00000561_LB-C,CC(C)(C)c1ccc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc1,-15.83509827,48.23435211,-0.2898,0.03842,-7.88586372,1.045461988,-3.420200866,8.931325708,0.654873327,1.527012872,14.24524519,3.416119156,1.719068439,1.85002582,13.43299455,14.36910307,-1017.642152,-1017.360632,-1017.608377,7.660553328,-0.919065035,4.289809181,3.370744147,1.32429155,0.755120728,29.3
00000562_LB-C,CC(C)(C)c1ccc(N2[C]N3CC[C@@H](Cl)C3=N2)cc1,22.7772789,91.85015869,-0.29688,0.02188,-8.078520432,0.595385432,-3.7415675,8.673905864,0.806979438,1.239188947,13.30157401,3.223462444,1.596818517,1.748125511,13.31074463,14.26720276,-1206.879521,-1206.589987,-1206.862134,7.878625488,-0.473124612,4.17587505,3.702750438,1.641615307,0.609156113,29.2
00000563_LB-C,CC(C)(C)c1ccc(N2[C]N3CC[C@@H](F)C3=N2)cc1,22.73469353,91.93206787,-0.29767,0.03061,-8.100017438,0.832940954,-3.633538242,8.932958392,0.738982517,1.353211986,13.67541457,3.201965438,1.597845589,1.748667347,13.3117717,14.26774459,-846.522197,-846.231353,-846.496925,7.914272422,-0.687686501,4.300979461,3.61329296,1.517780559,0.658856772,29.2
00000564_LB-C,CC(C)(C)c1ccc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc1,7.37684536,49.76081467,-0.29071,0.04073,-7.910626094,1.108320322,-3.401152886,9.018946416,0.641307777,1.559313696,14.35114798,3.391356782,1.693016565,1.831373709,13.40694268,14.35045095,-978.322604,-978.040334,-978.289668,7.680961878,-0.89623467,4.288598274,3.392363604,1.341712383,0.745316219,29.3
00000565_LB-C,CC(C)(C)c1ccc(N2[C]OC(C#N)=N2)cc1,86.60107422,15.63542271,-0.32583,-0.02344,-8.866290462,-0.637835216,-4.752062839,8.228455246,1.372195664,0.728759044,11.62805784,2.435692414,1.551133284,1.626763209,13.2650594,14.14584046,-742.612283,-742.291911,-742.6348,8.717770641,0.612719094,4.052525774,4.665244867,2.68530182,0.372397617,27.6
00000566_LB-C,CC(C)(C)c1ccc(N2[C]OC(C(F)(F)F)=N2)cc1,85.79780579,15.29491806,-0.32242,0.01298,-8.773499588,0.353203972,-4.210147808,9.12670356,0.971070466,1.029791384,12.61503467,2.528483288,1.550723922,1.654139992,13.26465004,14.17321724,-987.479591,-987.16215,-987.460818,8.638014027,-0.510839612,4.57442682,4.063587208,1.804897274,0.554048152,27.5
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00000568_LB-C,CC(C)(C)c1ccc(N2[C]OC(Cc3ccccc3)=N2)cc1,25.02289963,0.467860192,-0.30667,0.0313,-8.344920038,0.85171682,-3.746601609,9.196636858,0.763160698,1.310340014,13.53485278,2.957062838,1.649717538,1.763608188,13.36364365,14.28268543,-920.762102,-920.461835,-920.724426,8.170685444,-1.025216706,4.597951075,3.572734369,1.388056404,0.720431819,27.4
00000569_LB-C,CC(C)(C)c1ccc(N2[C]OC(Cl)=N2)cc1,86.75788116,15.80667019,-0.31511,0.0217,-8.574584254,0.59048738,-3.992048437,9.165071634,0.869412229,1.150202362,13.00981899,2.727398622,1.505895246,1.635315348,13.21982136,14.15439259,-1109.990909,-1109.680726,-1109.956261,8.440513686,-0.942820587,4.691667137,3.748846549,1.497745902,0.667669996,27.5
00000570_LB-C,CC(C)(C)c1ccc(N2[C]OC(F)=N2)cc1,86.58781433,15.68155098,-0.31726,0.01903,-8.633088764,0.517832942,-4.057627911,9.150921706,0.899600324,1.111604757,12.88327131,2.668894112,1.515411282,1.632956726,13.2293374,14.15203397,-749.637203,-749.323819,-749.59955,8.527617378,-1.024590844,4.776104111,3.751513267,1.473361077,0.678720251,27.5
00000571_LB-C,CC(C)(C)c1ccc(N2[C]OC(c3ccccc3)=N2)cc1,24.99389076,0.349924415,-0.30219,-0.00073,-8.223012966,-0.019864322,-4.121438644,8.203148644,1.035349793,0.96585715,12.4054173,3.07896991,1.634104755,1.73372743,13.34803087,14.25280468,-881.448271,-881.152214,-881.453983,8.05612545,0.155431517,3.950346967,4.105778483,2.133662827,0.468677613,27.6
00000572_LB-C,CC(C)(C)c1ccc(N2[C]OC=N2)cc1,86.76955414,15.9730978,-0.31255,0.02704,-8.50492307,0.735796256,-3.884563407,9.240719326,0.816485835,1.224760991,13.25426993,2.797059806,1.506235524,1.648763285,13.22016164,14.16784053,-650.38684,-650.078317,-650.346513,8.395342762,-1.097354128,4.746348445,3.648994317,1.402674043,0.712924007,27.5
00000573_LB-C,CC(C)(C)c1ccc(N2[C]SC(C#N)=C2C#N)cc1,83.8888855,16.96530151,-0.33661,-0.04514,-9.159629354,-1.228322596,-5.193975975,7.931306758,1.70068989,0.587996675,11.16654864,2.142353522,1.602482813,1.616668636,13.31640893,14.13574588,-1141.794708,-1141.465129,-1141.843178,8.968306001,1.318936558,3.824684721,5.143621279,3.458695526,0.289126346,28.9
00000574_LB-C,CC(C)(C)c1ccc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)cc1,38.21965027,105.1634979,-0.32894,0.00111,-8.950917916,0.030204654,-4.460356631,8.98112257,1.107588785,0.902862157,12.19887937,2.35106496,1.603238422,1.829926554,13.31716454,14.3490038,-1631.517547,-1631.194753,-1631.520736,8.783676652,0.086777155,4.348449748,4.435226903,2.261867886,0.442112471,28.6
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00000576_LB-C,CC(C)(C)c1ccc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc1,-62.61856079,-5.131542206,-0.29908,0.03932,-8.138385512,1.069952248,-3.534216632,9.20833776,0.678227033,1.474432529,14.07285315,3.163597364,1.766649621,2.994474543,13.48057574,15.51355179,-1498.071981,-1497.787274,-1498.034682,7.74727606,-1.014958009,4.381117034,3.366159026,1.293166389,0.773295694,28.4
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00000578_LB-C,CC(C)(C)c1ccc(N2[C]SC(F)=C2F)cc1,85.61631775,16.2964859,-0.31969,0.02219,-8.699212466,0.603820966,-4.04769575,9.303033432,0.880564442,1.135635227,12.96205859,2.60277041,1.52846094,1.664041905,13.24238705,14.18311915,-1155.813492,-1155.498118,-1155.777201,8.581768064,-0.987528917,4.78464849,3.797119573,1.506705987,0.663699493,29
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00000580_LB-C,CC(C)(C)c1ccc(N2[C]SC=C2)cc1,85.7510376,17.37789536,-0.30805,0.03192,-8.38247177,0.868587888,-3.756941941,9.251059658,0.762864648,1.310848526,13.53652001,2.919511106,1.517972466,2.677803017,13.23189858,15.19688026,-957.330682,-957.028842,-957.290062,8.213488976,-1.105327068,4.659408022,3.554080954,1.355482431,0.737744715,29.4
00000581_LB-C,CC(C)C1=C(C(C)C)N(C(C)C)[C]N1C(C)C,-31.51514816,162.9273834,-0.27966,0.09286,-7.609940124,2.526850604,-2.54154476,10.13679073,0.318614142,3.138592634,19.52903591,3.692042752,1.690100476,1.944913952,13.40402659,14.4639912,-697.986446,-697.715854,-697.896972,7.363187149,-2.434712804,4.898949976,2.464237173,0.619772081,1.613496365,34.3
00000582_LB-C,CC(C)C1=C(C(C)C)N(C(C)C)[C]S1,-68.03800964,139.9093323,-0.29354,0.06354,-7.987634356,1.729012356,-3.129311,9.716646712,0.503907759,1.984490182,15.74514884,3.31434852,1.565417668,1.819432039,13.27934378,14.33850928,-922.870398,-922.57133,-922.812791,8.138058975,-1.56756712,4.852813048,3.285245928,1.112019019,0.899265195,32.2
00000583_LB-C,CC(C)C1=C(C(C)C)N(C)[C]N1C,-68.02125549,139.207962,-0.28284,0.0936,-7.696472376,2.54698704,-2.574742668,10.24345942,0.323586961,3.090359379,19.3708964,3.6055105,1.568307423,1.862314431,13.28223354,14.38139168,-540.712257,-540.434673,-540.621962,7.553449258,-2.457053363,5.00525131,2.548197947,0.648650025,1.541663395,26.3
00000584_LB-C,CC(C)C1=C(C(C)C)N(C)[C]S1,-82.27938843,142.2056427,-0.29708,0.06341,-8.083962712,1.725474874,-3.179243919,9.809437586,0.515197319,1.941003888,15.60257292,3.218020164,1.490493806,3.223005543,13.20441992,15.74208279,-844.230524,-843.939801,-844.171237,7.910979842,-1.613282272,4.762131057,3.148848785,1.041051638,0.960567146,24.7
00000585_LB-C,CC(C)C1=C(C(C)C)N(C2CCCCC2)[C]N1C1CCCCC1,80.94122314,75.64241028,-0.27773,0.09005,-7.557422122,2.45038657,-2.553517776,10.00780869,0.325768269,3.069666676,19.30305247,3.744560754,1.795738942,2.023969568,13.50966506,14.54304681,-931.461385,-931.191173,-931.37879,7.352846817,-2.247525583,4.8001862,2.552660617,0.678731611,1.473336417,48.9
00000586_LB-C,CC(C)C1=C(C(C)C)N(C2CCCCC2)[C]S1,-29.26125336,172.8005524,-0.29158,0.06445,-7.934300012,1.75377473,-3.090262641,9.688074742,0.492859698,2.028974987,15.89099852,3.367682864,1.640769892,1.870396075,13.35469601,14.38947332,-1039.605734,-1039.30842,-1039.548651,8.09033018,-1.553308346,4.821819263,3.268510917,1.107793867,0.902695014,32.7
00000587_LB-C,CC(C)C1=C(C(C)C)N(Cc2ccccc2)[C]N1Cc1ccccc1,-53.73413086,25.35329437,-0.28705,0.04724,-7.81103237,1.285466536,-3.262782917,9.096498906,0.585156579,1.708944299,14.84173294,3.490950506,1.742759353,1.961470424,13.45668547,14.48054767,-1002.817902,-1002.543122,-1002.774877,7.477148492,-1.170770485,4.323959489,3.153189003,1.149710227,0.869784382,29.4
00000588_LB-C,CC(C)C1=C(C(C)C)N(Cc2ccccc2)[C]S1,32.14739227,116.0374146,-0.28912,0.05309,-7.867359968,1.444653226,-3.211353371,9.312013194,0.553735817,1.805915328,15.15966609,3.434622908,1.609418768,1.859196296,13.32334488,14.37827354,-1075.278069,-1074.979629,-1075.228282,8.120970216,-1.354773972,4.737872094,3.383098122,1.207857945,0.827911928,46
00000589_LB-C,CC(C)C1=C(C(C)C)N(Cc2ccccn2)[C]N1Cc1ccccn1,-41.33546066,30.34205055,-0.28164,0.02765,-7.663818696,0.75239521,-3.455711743,8.416213906,0.709460559,1.409521624,13.86003363,3.63816418,1.728290696,1.958153778,13.44221681,14.47723102,-1034.893216,-1034.623356,-1034.868462,7.343268404,-0.673590996,4.0084297,3.334838704,1.387220185,0.720866096,29.1
00000590_LB-C,CC(C)C1=C(C(C)C)N(Cc2ccccn2)[C]S1,32.03277206,115.7106094,-0.29093,0.03974,-7.916612602,1.081381036,-3.417615783,8.997993638,0.649039003,1.540739455,14.29024973,3.385370274,1.607562673,3.15388357,13.32148879,15.67296082,-1091.311557,-1091.03235,-1091.273654,7.59761336,-1.031393694,4.314503527,3.283109833,1.24913679,0.800552836,45.3
00000591_LB-C,CC(C)C1=C(C(C)C)N([C@H](C)C2CCCCC2)[C]N1[C@H](C)C1CCCCC1,128.8325043,48.67197037,-0.28142,0.08859,-7.657832188,2.410657926,-2.623587131,10.06849011,0.341819347,2.925521942,18.8304537,3.644150688,1.873133311,3.55799073,13.58705943,16.07706798,-1088.72203,-1088.455609,-1088.639502,7.249688399,-2.245702419,4.747695409,2.50199299,0.659263957,1.516843124,44.3
00000592_LB-C,CC(C)C1=C(C(C)C)N([C@H](C)C2CCCCC2)[C]S1,64.61642456,85.98332214,-0.29033,0.06416,-7.900285762,1.745883424,-3.077201169,9.646169186,0.490825262,2.037384947,15.91857176,3.401697114,1.697341976,3.298821964,13.41126809,15.81789921,-1118.226177,-1117.94728,-1118.170304,7.589177826,-1.520382552,4.554780189,3.034397637,1.010758877,0.989355644,29
00000593_LB-C,CC(C)C1=C(C(C)C)N([C@H](C)c2cccc3ccccc23)[C]N1[C@H](C)c1cccc2ccccc12,-129.8013611,39.35371017,-0.28509,0.01285,-7.757698026,0.34966649,-3.704015768,8.107364516,0.846127788,1.181854578,13.11359522,3.54428485,1.870058034,2.017665748,13.58398415,14.53674299,-1388.723938,-1388.452746,-1388.715277,7.379513989,-0.235677935,3.807595962,3.571918027,1.675413898,0.596867437,36.3
00000594_LB-C,CC(C)C1=C(C(C)C)N([C@H](C)c2cccc3ccccc23)[C]S1,44.65694809,127.1649094,-0.28329,0.01956,-7.708717506,0.532254984,-3.588231261,8.24097249,0.781182294,1.28011094,13.43574251,3.59326537,1.706259109,3.365306782,13.42018522,15.88438403,-1268.220696,-1267.946961,-1268.206495,7.448712579,-0.386429091,3.917570835,3.531141744,1.591415004,0.628371605,54.9
00000595_LB-C,CC(C)C1=C(C(C)C)N([C@H](C)c2ccccc2)[C]N1[C@H](C)c1ccccc1,-160.2155457,41.7992897,-0.28455,0.05196,-7.74300387,1.413904344,-3.164549763,9.156908214,0.54682077,1.828752774,15.23454186,3.558979006,1.784645269,2.005397798,13.49857138,14.52447504,-1081.452832,-1081.181874,-1081.40145,7.373146521,-1.398176155,4.385661338,2.987485183,1.017528148,0.982773795,42.6
00000596_LB-C,CC(C)C1=C(C(C)C)N([C@H](C)c2ccccc2)[C]S1,41.29515839,126.1571274,-0.29544,0.0416,-8.039336016,1.13199424,-3.453670888,9.171330256,0.650278764,1.537802025,14.28061895,3.26264686,1.64729225,3.225035026,13.36121837,15.74411227,-1114.593516,-1114.310236,-1114.556898,7.708445392,-0.996427045,4.352436219,3.356009173,1.293849813,0.772887232,27.7
00000597_LB-C,CC(C)C1=C(C(C)C)N(c2c(C(C)C)cc(C(C)C)cc2C(C)C)[C]N1c1c(C(C)C)cc(C(C)C)cc1C(C)C,-124.9217377,82.94919586,-0.28927,0.05473,-7.871441678,1.489279922,-3.191080878,9.3607216,0.543921591,1.838500285,15.26650045,3.430541198,2.011812203,2.123067354,13.72573832,14.6421446,-1631.906745,-1631.637337,-1631.865052,7.330968851,-1.1345249,4.232746876,3.098221976,1.133894808,0.881916024,46.9
00000598_LB-C,CC(C)C1=C(C(C)C)N(c2c(C(C)C)cc(C(C)C)cc2C(C)C)[C]S1,103.9118958,72.90988159,-0.29675,0.04814,-8.07498295,1.309956796,-3.382513077,9.384939746,0.609561437,1.640523726,14.61740648,3.226999926,1.812058286,1.958143848,13.5259844,14.47722109,-1389.833565,-1389.537029,-1389.795197,8.06915971,-1.044046995,4.556603353,3.512556358,1.353865062,0.738626048,37.9
00000599_LB-C,CC(C)C1=C(C(C)C)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,-17.16318512,17.83543587,-0.30311,0.01356,-8.248047454,0.368986584,-3.939530435,8.617034038,0.900536077,1.110449682,12.87948424,3.053935422,1.701990714,1.870290463,13.41591683,14.38936771,-3681.831918,-3681.544765,-3681.826206,7.813835144,-0.155431517,3.98463333,3.829201814,1.839916664,0.543502877,36.2
00000600_LB-C,CC(C)C1=C(C(C)C)N(c2c(Cl)cc(Cl)cc2Cl)[C]S1,33.17035294,104.7454758,-0.30672,0.0125,-8.346280608,0.3401425,-4.003069054,8.686423108,0.92239128,1.08413861,12.79321969,2.955702268,1.600728688,2.888675882,13.3146548,15.40775313,-2414.787277,-2414.493516,-2414.783663,7.993648075,-0.098342,4.045995037,3.947653038,1.92585067,0.519251059,30.9
00000601_LB-C,CC(C)C1=C(C(C)C)N(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,-30.34247971,-17.60598946,-0.3158,0.01399,-8.59336012,0.380687486,-4.106336317,8.974047606,0.939486767,1.064410947,12.72853978,2.708622756,1.699077162,1.825247348,13.41300328,14.34432459,-1916.653995,-1916.351041,-1916.64087,8.243802476,-0.357149625,4.30047605,3.943326425,1.807918834,0.553122176,33.7
00000602_LB-C,CC(C)C1=C(C(C)C)N(c2c(F)c(F)c(F)c(F)c2F)[C]S1,38.00170898,105.3794022,-0.31602,0.01726,-8.599346628,0.469668764,-4.064838932,9.069015392,0.910954212,1.097750015,12.83784659,2.702636248,1.594444506,1.740402271,13.30837062,14.25947952,-1532.201911,-1531.888028,-1532.174513,8.541195866,-0.745537937,4.643366902,3.897828964,1.635997215,0.611247984,29.8
00000603_LB-C,CC(C)C1=C(C(C)C)N(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,-20.01863098,14.65184307,-0.29519,0.03233,-8.032533166,0.879744562,-3.576394302,8.912277728,0.7175829,1.393567209,13.80772484,3.26944971,1.692170726,1.89307022,13.40609684,14.41214747,-1321.189793,-1320.907342,-1321.157973,7.685887141,-0.865866748,4.275876945,3.410010197,1.359740901,0.735434228,33.6
00000604_LB-C,CC(C)C1=C(C(C)C)N(c2c(F)cccc2F)[C]S1,35.98966599,105.6453247,-0.30441,0.02904,-8.283422274,0.790219056,-3.746601609,9.07364133,0.773505537,1.292815568,13.47739642,3.018560602,1.58766743,3.006863623,13.30159355,15.52594087,-1234.469894,-1234.177005,-1234.444665,7.969919735,-0.686516411,4.328218073,3.641701662,1.532038217,0.652725232,29.8
00000605_LB-C,CC(C)C1=C(C(C)C)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C]N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1,-120.0520554,82.77534485,-0.28463,0.05173,-7.745180782,1.407645722,-3.16876753,9.152826504,0.548523872,1.823074714,15.21592554,3.556802094,1.985380401,2.109015861,13.69930652,14.62809311,-1553.253868,-1552.985376,-1553.20829,7.306043209,-1.240241189,4.273142199,3.03290101,1.07631435,0.929096597,35.5
00000606_LB-C,CC(C)C1=C(C(C)C)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C]S1,103.9302902,72.93160248,-0.29503,0.0451,-8.028179342,1.22723414,-3.400472601,9.255413482,0.624673005,1.600837545,14.48728976,3.273803534,1.794569959,3.207259776,13.50849607,15.72633702,-1350.505244,-1350.224087,-1350.470877,7.65067559,-0.935174184,4.292924887,3.357750703,1.313147805,0.761528897,28.2
00000607_LB-C,CC(C)C1=C(C(C)C)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,150.5397339,-15.48837757,-0.31834,-0.00214,-8.662477076,-0.058232396,-4.360354736,8.60424468,1.104843838,0.905105288,12.20623379,2.6395058,1.79496316,1.886227836,13.50888927,14.40530508,-2272.588946,-2272.284456,-2272.593728,8.285599186,0.130124915,4.077737136,4.20786205,2.171069695,0.460602441,36
00000608_LB-C,CC(C)C1=C(C(C)C)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]S1,24.58502007,109.969017,-0.31399,-0.0037,-8.544107486,-0.10068218,-4.322394833,8.443425306,1.106369537,0.903857135,12.20214154,2.75787539,1.669925646,1.79102475,13.38385176,14.310102,-1710.169512,-1709.855327,-1710.179106,8.549413709,0.261066172,4.144173769,4.40523994,2.341376112,0.427099258,28.6
00000609_LB-C,CC(C)C1=C(C(C)C)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,-18.0780983,19.32049751,-0.30493,0.01782,-8.297572202,0.484907148,-3.906332527,8.78247935,0.868742937,1.151088495,13.0127243,3.004410674,1.699744541,1.853576172,13.41367066,14.37265342,-2762.621217,-2762.330894,-2762.608244,7.900095282,-0.353013492,4.126554387,3.773540895,1.725363287,0.579588083,33.5
00000610_LB-C,CC(C)C1=C(C(C)C)N(c2cc(Cl)cc(Cl)c2)[C]S1,33.05586624,105.3262711,-0.30833,0.01803,-8.390090962,0.490621542,-3.94973471,8.880712504,0.878330667,1.13852338,12.9715278,2.911891914,1.59909677,2.816379162,13.31302289,15.33545641,-1955.187175,-1954.891358,-1955.176728,8.049594714,-0.284277496,4.166936105,3.882658609,1.808887573,0.552825955,29
00000611_LB-C,CC(C)C1=C(C(C)C)N(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,-19.69176674,15.4273777,-0.31116,0.02739,-8.467099224,0.745320246,-3.860889489,9.21241947,0.809041951,1.236029848,13.29121646,2.834883652,1.694417804,2.872995507,13.40834392,15.39207275,-1519.677434,-1519.376033,-1519.651903,8.201543171,-0.694734253,4.448138712,3.753404459,1.583588771,0.631477072,33.7
00000612_LB-C,CC(C)C1=C(C(C)C)N(c2cc(F)c(F)c(F)c2)[C]S1,34.30289078,106.4348526,-0.30994,0.02683,-8.433901316,0.730081862,-3.851909727,9.163983178,0.809539272,1.235270523,13.2887269,2.86808156,1.589896132,2.832211049,13.30382225,15.35128829,-1333.713568,-1333.414791,-1333.691081,8.130140458,-0.611902752,4.371021605,3.759118853,1.616438424,0.618644042,28.5
00000613_LB-C,CC(C)C1=C(C(C)C)N(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,-19.66469955,15.59341335,-0.30438,0.02813,-8.282605932,0.765456682,-3.758574625,9.048062614,0.780657905,1.280970824,13.43856176,3.019376944,1.693492075,1.842588013,13.40741819,14.36166526,-1321.198834,-1320.906749,-1321.172703,7.948041769,-0.711061093,4.329551431,3.618490338,1.512104953,0.661329756,33.6
00000614_LB-C,CC(C)C1=C(C(C)C)N(c2cc(F)cc(F)c2)[C]S1,33.69149399,106.0317383,-0.30757,0.02456,-8.369410298,0.668311984,-3.850549157,9.037722282,0.820269109,1.219112105,13.23574926,2.932572578,1.590230719,2.84925808,13.30415683,15.36833533,-1234.476115,-1234.179827,-1234.456172,8.062411283,-0.54267695,4.302544117,3.759867166,1.642818845,0.608709842,28.8
00000615_LB-C,CC(C)C1=C(C(C)C)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,-32.49911499,8.30152607,-0.32919,-0.06218,-8.957720766,-1.692004852,-5.324862809,7.265715914,1.951229877,0.512497278,10.91901325,2.34426211,1.806088384,1.835104627,13.5200145,14.35418187,-1742.254879,-1741.940505,-1742.319237,8.554556664,1.751271281,3.401642691,5.152913972,3.902897044,0.256219928,35.1
00000616_LB-C,CC(C)C1=C(C(C)C)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]S1,31.52717209,109.0805359,-0.32303,-0.05672,-8.790098542,-1.543430608,-5.166764575,7.246667934,1.841912477,0.542913962,11.01873863,2.511884334,1.685350243,2.476241084,13.39927636,14.99531833,-1445.003909,-1444.693639,-1445.061774,8.442881078,1.574587661,3.434146708,5.008734369,3.652642434,0.273774403,30.5
00000617_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,-19.56273842,20.50438309,-0.29906,0.03175,-8.137841284,0.86396195,-3.636939667,9.001803234,0.73470447,1.361091488,13.70124862,3.164141592,1.696542694,1.860147923,13.41046881,14.37922517,-6071.404881,-6071.119033,-6071.377682,7.778324267,-0.740122869,4.259223568,3.519100699,1.453794281,0.68785523,34.1
00000618_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(Br)cc2)[C]S1,32.62314224,106.2861786,-0.30304,0.02644,-8.246142656,0.719469416,-3.76333662,8.965612072,0.789834671,1.266087749,13.38976551,3.05584022,1.593296911,2.889120403,13.30722303,15.40819765,-3609.581146,-3609.28988,-3609.561785,7.925755632,-0.526839915,4.226297774,3.699457859,1.619146257,0.617609432,28.8
00000619_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(C#N)cc2)[C]N1c1ccc(C#N)cc1,-20.85848999,20.03110504,-0.3118,-0.00717,-8.48451452,-0.195105738,-4.339810129,8.289408782,1.136025044,0.880262284,12.12478251,2.817468356,1.725108073,1.835518539,13.43903419,14.35459578,-1108.659682,-1108.361532,-1108.672315,8.11307891,0.343761616,3.884658647,4.228420263,2.301301034,0.434536806,33.9
00000620_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(C#N)cc2)[C]S1,32.28787231,106.7355957,-0.31155,-0.00598,-8.47771167,-0.162724172,-4.320217921,8.314987498,1.122327778,0.891005301,12.160005,2.824271206,1.61457485,2.7074964,13.32850096,15.22657365,-1128.206468,-1127.907134,-1128.216638,8.145297208,0.276739938,3.934278635,4.211018573,2.253612297,0.443732048,29.2
00000621_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(C(C)(C)C)cc2)[C]N1c1ccc(C(C)(C)C)cc1,-92.48860931,73.27668762,-0.28351,0.04906,-7.714704014,1.334991284,-3.189856365,9.049695298,0.562183769,1.778777785,15.07069184,3.587278862,1.864545047,2.023285834,13.57847116,14.54236308,-1238.716772,-1238.447346,-1238.675356,7.331458656,-1.126987342,4.229222999,3.102235657,1.137781819,0.878903129,33
00000622_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(C(C)(C)C)cc2)[C]S1,85.18615723,139.2450104,-0.29526,0.04008,-8.034437964,1.090632912,-3.471902526,9.125070876,0.660493892,1.514018544,14.20264146,3.267544912,1.704060941,3.073903097,13.41798706,15.59298034,-1193.235734,-1192.95276,-1193.203034,7.700118704,-0.88981278,4.294965742,3.405152962,1.349843909,0.740826397,28.6
00000623_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,-13.43330288,63.33667374,-0.30403,0.01374,-8.273081942,0.373884636,-3.949598653,8.646966578,0.90201167,1.108633107,12.87352834,3.028900934,1.747813166,1.895246501,13.46173928,14.41432375,-1598.388199,-1598.097856,-1598.379124,7.90063951,-0.246943455,4.073791483,3.826848028,1.797436846,0.556347781,33.5
00000624_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(C(F)(F)F)cc2)[C]S1,34.10329819,106.9817581,-0.30781,0.01502,-8.375941034,0.408715228,-3.983612903,8.784656262,0.903232368,1.107134814,12.86861598,2.926041842,1.630728598,1.779587212,13.34465471,14.29866446,-1373.06895,-1372.761136,-1373.047799,8.37604988,-0.575548321,4.475799101,3.900250779,1.69935645,0.58845806,28.6
00000625_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,-19.43480492,20.38764954,-0.29816,0.03351,-8.113351024,0.911854014,-3.600748505,9.025205038,0.718287825,1.392199568,13.80324083,3.188631852,1.69702666,3.207835585,13.41095278,15.72691283,-1843.398124,-1843.11177,-1843.37089,7.792093236,-0.741075268,4.266584252,3.525508984,1.456576604,0.686541303,34.1
00000627_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,-19.77570724,20.39564705,-0.29595,0.03705,-8.05321383,1.00818237,-3.52251573,9.0613962,0.684669161,1.460559431,14.02736825,3.248769046,1.696741346,1.872137883,13.41066746,14.39121513,-1122.686517,-1122.40256,-1122.652893,7.72686751,-0.914956114,4.320911812,3.405955698,1.342371092,0.744950488,33.6
00000628_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(F)cc2)[C]S1,32.91523361,106.4054718,-0.30147,0.03034,-8.203420758,0.825593876,-3.688913441,9.029014634,0.753575164,1.327007639,13.58949993,3.098562118,1.589252337,2.956515873,13.30317845,15.47559312,-1135.222088,-1134.931547,-1135.194548,7.906027367,-0.749401956,4.327714662,3.578312706,1.479339885,0.675977177,28.7
00000629_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,-21.12951851,21.37687302,-0.2824,0.04556,-7.68449936,1.239751384,-3.222373988,8.924250744,0.581768398,1.718897079,14.87436453,3.617483516,1.709665161,2.019633711,13.42359128,14.53871096,-1074.64314,-1074.372587,-1074.602056,7.362125904,-1.117953158,4.240039531,3.122086373,1.149449581,0.869981613,33
00000630_LB-C,CC(C)C1=C(C(C)C)N(c2ccc(O)cc2)[C]S1,32.17599487,107.4306793,-0.29374,0.03811,-7.993076636,1.037026454,-3.478025091,9.03010309,0.669796259,1.492991319,14.13370075,3.30890624,1.596650463,3.005285047,13.31057658,15.52436229,-1111.200547,-1110.916447,-1111.165824,7.73075874,-0.944861442,4.337810091,3.392948649,1.326948425,0.753608792,28.5
00000631_LB-C,CC(C)C1=C(C(C)C)N(c2ccc([N+](=O)[O-])cc2)[C]N1c1ccc([N+](=O)[O-])cc1,-21.95944977,21.03045654,-0.31345,-0.0379,-8.52941333,-1.03131206,-4.780362695,7.49810127,1.523843615,0.656235318,11.39027862,2.772569546,1.74874038,1.855410592,13.46266649,14.37448784,-1333.223509,-1332.924473,-1333.258184,8.13718821,0.943555295,3.596816458,4.540371753,2.865725273,0.348951803,34
00000632_LB-C,CC(C)C1=C(C(C)C)N(c2ccc([N+](=O)[O-])cc2)[C]S1,31.84229851,108.4630737,-0.31229,-0.03576,-8.497848106,-0.973079664,-4.735463885,7.524768442,1.490053706,0.67111675,11.43906948,2.80413477,1.639204778,2.775018179,13.35313089,15.29409542,-1240.484752,-1240.184683,-1240.519663,8.165297587,0.949977185,3.607660201,4.557637386,2.878882349,0.347357022,28.7
00000633_LB-C,CC(C)C1=C(C(C)C)N(c2ccccc2)[C]N1c1ccccc1,-20.25424957,20.91182137,-0.28724,0.04381,-7.816202536,1.192131434,-3.312035551,9.00833397,0.608857283,1.64242102,14.62362703,3.48578034,1.693379018,2.014785465,13.40730513,14.53386271,-924.176694,-923.902327,-924.135808,7.465910184,-1.1125653,4.289237742,3.176672442,1.176345123,0.850090658,33.6
00000634_LB-C,CC(C)C1=C(C(C)C)N(c2ccccc2)[C]S1,32.24852371,106.8860397,-0.298,0.03807,-8.1089972,1.035937998,-3.536529601,9.144935198,0.683823414,1.462365838,14.03329081,3.192985676,1.587754216,3.064569114,13.30168033,15.58364636,-1035.967147,-1035.680329,-1035.933081,7.804719325,-0.926983552,4.365851439,3.438867886,1.354353498,0.738359668,28.7
00000635_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1C,-42.57288361,105.3926926,-0.2902,0.05699,-7.89674828,1.550777686,-3.172985297,9.447525966,0.532829215,1.876773967,15.39198609,3.405234596,1.623627142,1.860415117,13.33755326,14.37949236,-844.570346,-844.287758,-844.517027,7.689615103,-1.450884637,4.57024987,3.119365233,1.064541298,0.939371729,31.9
00000636_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1C(C)C,-4.749228001,47.02293015,-0.28945,0.05704,-7.87633973,1.552138256,-3.162100737,9.428477986,0.530248948,1.885906617,15.42192877,3.425643146,1.681435764,1.904574541,13.39536188,14.42365179,-923.207908,-922.928249,-923.15501,7.609912913,-1.439428637,4.524670775,3.085242138,1.051868691,0.950689006,38.8
00000637_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1C1CCCCC1,-58.23558807,31.62580681,-0.28859,0.05677,-7.852937926,1.544791178,-3.154073374,9.397729104,0.529286317,1.889336581,15.43317439,3.44904495,1.740521907,1.940442456,13.45444802,14.4595197,-1039.954143,-1039.676474,-1039.901854,7.555762227,-1.422856895,4.489309561,3.066452666,1.047280414,0.954854102,39.3
00000638_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccc1,-32.11040497,22.30696297,-0.2913,0.04627,-7.92668082,1.259071478,-3.333804671,9.185752298,0.604972419,1.652967917,14.65820651,3.375302056,1.718803657,1.91307665,13.43272977,14.4321539,-1075.62416,-1075.344114,-1075.582015,7.620443724,-1.146824453,4.383634089,3.236809636,1.195005834,0.836815999,33.1
00000639_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccn1,-27.30984688,14.96164322,-0.29447,0.03139,-8.012940958,0.854165846,-3.579387556,8.867106804,0.722446203,1.384186112,13.77696759,3.289041918,1.711847549,1.892687321,13.42577366,14.41176457,-1091.662437,-1091.378857,-1091.633553,7.716608812,-0.785974078,4.251291445,3.465317367,1.412326655,0.708051495,35.2
00000640_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1[C@H](C)C1CCCCC1,-80.14970398,17.96064186,-0.28783,0.0455,-7.832257262,1.2381187,-3.297069281,9.070375962,0.599240092,1.6687802,14.7100493,3.469725614,1.787333154,1.978029473,13.50125927,14.49710672,-1118.585606,-1118.309521,-1118.545299,7.512659369,-1.0968099,4.304734634,3.207924735,1.195286351,0.83661961,30
00000641_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1[C@H](C)c1cccc2ccccc12,-83.85160828,-8.085694313,-0.28187,0.01602,-7.670077318,0.435926628,-3.617075345,8.106003946,0.807008863,1.239143764,13.30142587,3.631905558,1.792271996,2.383651365,13.50619811,14.90272861,-1268.574736,-1268.302159,-1268.564322,7.417201778,-0.28337952,3.850290649,3.566911129,1.652194102,0.605255762,45.6
00000642_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1[C@H](C)c1ccccc1,-43.71035385,12.92649555,-0.29008,0.04923,-7.893482912,1.339617222,-3.276932845,9.233100134,0.581510474,1.719659481,14.87686417,3.408499964,1.739357241,1.942752443,13.45328336,14.46182969,-1114.942143,-1114.664202,-1114.898084,7.563163727,-1.198907073,4.3810354,3.182128327,1.155656114,0.865309315,39.3
00000643_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(C(C)C)cc(C(C)C)cc1C(C)C,-131.7697144,45.82853317,-0.29406,0.05396,-8.001784284,1.468327144,-3.26672857,9.470111428,0.563431361,1.774839081,15.05777825,3.300198592,1.881948166,2.008281714,13.59587428,14.52735896,-1390.166109,-1389.887594,-1390.117804,7.578783071,-1.314446677,4.446614874,3.132168197,1.103140017,0.90650324,45.6
00000644_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(Cl)cc(Cl)cc1Cl,-36.09113312,-6.665434361,-0.29916,0.01699,-8.140562424,0.462321686,-3.839120369,8.60288411,0.856622327,1.167375597,13.06612385,3.161420452,1.703780265,1.871313285,13.41770638,14.39039053,-2415.128944,-2414.842811,-2415.121405,7.786079516,-0.205146745,3.99561313,3.790466386,1.797926245,0.556196342,32.2
00000645_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(F)c(F)c(F)c(F)c1F,-33.1942749,-21.87323189,-0.30476,0.023,-8.292946264,0.6258622,-3.833542032,8.918808464,0.823879365,1.213769931,13.21823419,3.009036612,1.697208485,1.846068315,13.4111346,14.36514556,-1532.536681,-1532.242898,-1532.518024,7.994246726,-0.50768309,4.250964908,3.743281818,1.648115084,0.606753745,38.7
00000646_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(F)cccc1F,-34.64406586,-7.631662369,-0.29585,0.03333,-8.05049269,0.906955962,-3.571768364,8.957448652,0.712118469,1.404260728,13.84278504,3.251490186,1.694255586,1.879042173,13.4081817,14.39811942,-1234.808793,-1234.524332,-1234.779498,7.740582055,-0.797157963,4.268870009,3.471712046,1.41170667,0.708362453,35.8
00000647_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1,-111.7675095,34.29560089,-0.28914,0.04791,-7.867904196,1.303698174,-3.282103011,9.17160237,0.587258351,1.702828061,14.82168,3.43407868,1.862764475,2.014240042,13.57669059,14.53331729,-1350.842905,-1350.566665,-1350.806312,7.516877136,-0.99574676,4.256311948,3.260565188,1.248884653,0.800714459,36.9
00000648_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-32.12632751,-6.22706461,-0.30796,0.00432,-8.380022744,0.117553248,-4.131234748,8.497575992,1.004233475,0.995784371,12.5035379,2.921960132,1.757336979,1.874475262,13.47126309,14.39355251,-1710.510691,-1710.214797,-1710.513157,8.051689992,0.067103312,3.99229334,4.059396652,2.063813926,0.484539806,37
00000649_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(Cl)cc(Cl)c1,-35.67216873,-5.745957375,-0.30135,0.02561,-8.20015539,0.696883954,-3.751635718,8.897039344,0.790980573,1.264253553,13.38375184,3.101827486,1.698554696,1.868967405,13.41248081,14.38804465,-1955.525451,-1955.236751,-1955.50858,7.85593118,-0.459083529,4.157507355,3.698423825,1.645016788,0.607896532,36.2
00000650_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(F)c(F)c(F)c1,-34.16547394,-6.725637436,-0.30246,0.03254,-8.230360044,0.885458956,-3.672450544,9.115819,0.739752127,1.351804156,13.6707988,3.071622832,1.698144846,1.850191358,13.41207096,14.3692686,-1334.052726,-1333.761385,-1334.020687,7.927796487,-0.871826045,4.399811266,3.527985221,1.414456095,0.706985536,32
00000651_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(F)cc(F)c1,-34.36784744,-6.735741615,-0.30173,0.03144,-8.210495722,0.855526416,-3.677484653,9.066022138,0.745855965,1.34074144,13.63452813,3.091487154,1.694517029,1.85419385,13.40844314,14.3732711,-1234.812133,-1234.521462,-1234.786242,7.909564849,-0.704530357,4.307047603,3.602517246,1.506615634,0.663739296,35.4
00000652_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,-34.81828308,-1.200468183,-0.31393,-0.05091,-8.542474802,-1.385332374,-4.963903588,7.157142428,1.721381059,0.580928897,11.14337593,2.759508074,1.767899717,1.843135739,13.48182583,14.36221298,-1445.340987,-1445.039751,-1445.393563,8.19705329,1.430666566,3.383193362,4.813859928,3.424759529,0.291991304,33.6
00000653_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Br)cc1,-35.51681137,-4.810390949,-0.29706,0.03351,-8.083418484,0.911854014,-3.585782235,8.995272498,0.71469954,1.399189371,13.82615788,3.218564392,1.694544172,1.870013291,13.40847029,14.38909054,-3609.918326,-3609.63283,-3609.893055,7.768745854,-0.687659289,4.228202572,3.540543282,1.482361183,0.674599424,35.9
00000654_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C#N)cc1,-37.66038513,-3.069699764,-0.30514,0.00053,-8.303286596,0.014422042,-4.144432277,8.317708638,1.032515062,0.968508874,12.41411135,2.99869628,1.713683602,1.846508523,13.42760972,14.36558577,-1128.540496,-1128.24766,-1128.545049,7.96847753,0.123893504,3.922292013,4.046185517,2.086996224,0.479157551,31.1
00000655_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C(C)(C)C)cc1,-82.44909668,32.17988968,-0.28867,0.04895,-7.855114838,1.33199803,-3.261558404,9.187112868,0.578950285,1.727264026,14.90179674,3.446868038,1.78735431,1.97768396,13.50128043,14.49676121,-1193.572927,-1193.296566,-1193.533081,7.520169715,-1.084265444,4.30221758,3.217952136,1.203474226,0.830927641,35.7
00000656_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C(F)(F)F)cc1,-32.79001999,-6.12111187,-0.29818,0.02182,-8.113895252,0.593752748,-3.760071252,8.707648,0.811822884,1.231795777,13.27733446,3.188087624,1.721650969,1.898550524,13.43557708,14.41762777,-1373.404598,-1373.118452,-1373.388856,7.786433264,-0.428361859,4.107397562,3.679035703,1.647673922,0.606916203,39
00000657_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Cl)cc1,-36.19514465,-4.542660713,-0.2982,0.03485,-8.11443948,0.94831729,-3.583061095,9.06275677,0.708301411,1.411828333,13.8675965,3.187543396,1.695946151,1.86424406,13.40987227,14.38332131,-1495.913706,-1495.627021,-1495.88579,7.801100209,-0.759633442,4.280366826,3.520733383,1.447955755,0.690628838,35.1
00000658_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(F)cc1,-35.29886627,-4.927060127,-0.29557,0.0382,-8.042873498,1.03947548,-3.501699009,9.082348978,0.675039903,1.481393908,14.09567701,3.259109378,1.696465319,1.875831887,13.41039143,14.39490913,-1135.559015,-1135.274361,-1135.524514,7.745833856,-0.938820511,4.342327184,3.403506672,1.333830591,0.749720397,35.8
00000659_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(O)cc1,-35.15712738,-2.894237995,-0.28639,0.04674,-7.793072846,1.271860836,-3.260606005,9.064933682,0.586410882,1.705288953,14.82974838,3.50891003,1.701341716,1.914873585,13.41526783,14.43395083,-1111.537643,-1111.260796,-1111.486818,7.533394456,-1.383019405,4.45820693,3.075187525,1.060603339,0.942859562,35.7
00000660_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc([N+](=O)[O-])cc1,-34.92932892,-2.135917425,-0.30693,-0.03003,-8.351995002,-0.817158342,-4.584576672,7.53483666,1.394744452,0.71697722,11.58942948,2.949987874,1.734887884,1.85364284,13.448814,14.37272009,-1240.826321,-1240.531627,-1240.856091,8.019036312,0.810083378,3.604476467,4.414559845,2.703352179,0.369911108,36.4
00000661_LB-C,CC(C)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccccc1,-36.68601227,-3.841981888,-0.29368,0.04603,-7.991443952,1.252540742,-3.369451605,9.243984694,0.614086051,1.628436272,14.57777606,3.310538924,1.692711513,1.883544132,13.40663763,14.40262138,-1036.302769,-1036.020104,-1036.261769,7.691710381,-1.1156674,4.40368889,3.288021491,1.227503304,0.814661759,35.1
00000662_LB-C,CC(C)C1=NN(C(C)C)[C]N1C(C)C,-69.85443878,132.0732117,-0.30011,0.0946,-8.166413254,2.57419844,-2.796107407,10.74061169,0.363955837,2.747586106,18.24706606,3.135569622,1.595837376,3.041569556,13.30976349,15.5606468,-596.079451,-595.783053,-595.987895,8.065404537,-2.491366938,5.278385738,2.787018799,0.735781181,1.359099723,32.4
00000663_LB-C,CC(C)C1=NN(C(C)C)[C]O1,-110.3750534,120.8583374,-0.32415,0.0725,-8.82057531,1.9728265,-3.423874405,10.79340181,0.543059368,1.841419296,15.27607084,2.481407566,1.511124522,2.50924453,13.22505064,15.02832178,-497.984644,-497.657349,-497.885916,8.906155163,-2.686527099,5.796341131,3.109814032,0.834228274,1.198712668,28.3
00000664_LB-C,CC(C)C1=NN(C)[C]N1C,-107.9463959,119.0079803,-0.30476,0.08577,-8.292946264,2.333921778,-2.979512243,10.62686804,0.41769095,2.394114599,17.08816005,3.009036612,1.393184693,2.955155098,13.10711081,15.47423234,-438.803115,-438.496059,-438.719775,8.355423638,-2.267798076,5.311610857,3.043812781,0.872126789,1.146622271,25.3
00000665_LB-C,CC(C)C1=NN(C)[C]O1,-7.107052326,-190.3977814,-0.3291,0.06997,-8.95527174,1.903981658,-3.525645041,10.8592534,0.572330919,1.747240917,14.96729379,2.346711136,1.432719705,2.396592362,13.14664582,14.91566961,-419.346947,-419.010856,-419.247985,9.145506637,-2.692894567,5.919200602,3.226306035,0.87926152,1.137318053,22.4
00000666_LB-C,CC(C)C1=NN(C2CCCCC2)[C]N1C1CCCCC1,61.9019165,92.91416931,-0.29874,0.0873,-8.129133636,2.37555522,-2.876789208,10.50468886,0.393915339,2.538616552,17.56193001,3.17284924,1.723153336,3.073254836,13.43707945,15.59233208,-829.56262,-829.271095,-829.483273,7.932803385,-2.159142956,5.04597317,2.886830215,0.825786068,1.210967391,32.6
00000667_LB-C,CC(C)C1=NN(C2CCCCC2)[C]O1,-74.21959686,126.0725403,-0.32508,0.07253,-8.845881912,1.973642842,-3.436119535,10.81952475,0.545630133,1.832743354,15.24762554,2.456100964,1.529690227,2.527766776,13.24361634,15.04684402,-614.731763,-614.405109,-614.661373,8.888712656,-1.915410446,5.402061551,3.486651105,1.125194133,0.888735526,22.8
00000668_LB-C,CC(C)C1=NN(Cc2ccccc2)[C]N1Cc1ccccc1,2.628100157,4.035834312,-0.30886,0.0417,-8.404513004,1.13471538,-3.634898812,9.539228384,0.692534492,1.443971399,13.97298206,2.897469872,1.659659959,2.820108133,13.37358607,15.33918538,-900.907386,-900.605674,-900.868712,8.210005917,-1.052373684,4.6311898,3.578816117,1.382789882,0.72317567,29.9
00000669_LB-C,CC(C)C1=NN(Cc2ccccc2)[C]O1,111.2526932,-38.9828186,-0.32939,0.04342,-8.963163046,1.181518988,-3.890822029,10.14468203,0.746129648,1.340249651,13.63291573,2.33881983,1.502804264,2.300000894,13.21673038,14.81907814,-650.397128,-650.066245,-650.35431,9.003789666,-1.165137725,5.084463696,3.919325971,1.510593544,0.661991443,24.6
00000670_LB-C,CC(C)C1=NN(Cc2ccccn2)[C]N1Cc1ccccn1,35.15899658,-14.52438545,-0.31367,0.02312,-8.535399838,0.629127568,-3.953136135,9.164527406,0.852596354,1.172887962,13.08419691,2.766583038,1.646108578,2.704793951,13.36003469,15.2238712,-932.986806,-932.679815,-932.965473,8.353654897,-0.580500796,4.467077847,3.886577051,1.690756428,0.591451248,29.9
00000671_LB-C,CC(C)C1=NN(Cc2ccccn2)[C]O1,110.9238205,-48.11818314,-0.33343,0.02781,-9.073097102,0.756749034,-4.158174034,9.829846136,0.879485348,1.137028607,12.96662698,2.228885774,1.49408587,2.293711779,13.20801198,14.81278902,-666.436387,-666.101397,-666.407612,9.115546886,-0.783008035,4.94927746,4.166269425,1.753569189,0.570265494,24
00000672_LB-C,CC(C)C1=NN([C@H](C)C2CCCCC2)[C]N1[C@H](C)C1CCCCC1,80.91388702,76.2975769,-0.29707,0.0866,-8.083690598,2.35650724,-2.863591679,10.44019784,0.392720398,2.546340869,17.58725527,3.218292278,1.796229119,3.069597898,13.51015523,15.58867514,-986.818583,-986.531485,-986.740563,7.812338517,-2.123033428,4.967685973,2.844652545,0.814468562,1.227794475,43.5
00000673_LB-C,CC(C)C1=NN([C@H](C)C2CCCCC2)[C]O1,-55.6161232,155.7467651,-0.32296,0.07107,-8.788193744,1.933914198,-3.427139773,10.72210794,0.547713523,1.825771975,15.22476889,2.513789132,1.602219522,2.558110015,13.31614564,15.07718726,-693.353813,-693.031023,-693.285991,8.783567806,-1.845531571,5.314549688,3.469018118,1.132183102,0.88324936,30.2
00000674_LB-C,CC(C)C1=NN([C@H](C)c2cccc3ccccc23)[C]N1[C@H](C)c1cccc2ccccc12,-90.72614288,-6.209221363,-0.28513,0.01035,-7.758786482,0.28163799,-3.738574246,8.040424472,0.869166637,1.150527365,13.01088455,3.543196394,1.808224761,1.924744314,13.52215088,14.44382156,-1286.81876,-1286.540375,-1286.814344,7.575245589,-0.120165542,3.847705566,3.727540023,1.805563652,0.55384367,41.3
00000676_LB-C,CC(C)C1=NN([C@H](C)c2ccccc2)[C]N1[C@H](C)c1ccccc1,-20.47169495,26.62245369,-0.30439,0.04499,-8.282878046,1.224240886,-3.52931858,9.507118932,0.655092764,1.526501367,14.24356815,3.01910483,1.710779188,2.900721645,13.4247053,15.41979889,-979.544445,-979.250447,-979.503914,8.000097177,-1.102905253,4.551501215,3.448595962,1.306471595,0.765420391,41.7
00000677_LB-C,CC(C)C1=NN([C@H](C)c2ccccc2)[C]O1,117.7885513,20.84002304,-0.32729,0.04682,-8.906019106,1.274037748,-3.815990679,10.18005685,0.715211372,1.398188059,13.82287494,2.39596377,1.538898331,2.443078472,13.25282445,14.96215572,-689.715792,-689.388173,-689.670735,8.914971657,-1.22606405,5.070517853,3.844453803,1.457427572,0.686140443,23.8
00000678_LB-C,CC(C)C1=NN(c2c(C(C)C)cc(C(C)C)cc2C(C)C)[C]N1c1c(C(C)C)cc(C(C)C)cc1C(C)C,-123.9347992,77.51012421,-0.30665,0.04849,-8.34437581,1.319480786,-3.512447512,9.663856596,0.63832112,1.56660961,14.37506866,2.957607066,1.970599914,2.781556008,13.68452603,15.30063325,-1529.99502,-1529.70553,-1529.960365,7.877428186,-0.943011067,4.410219627,3.467208559,1.362917974,0.733719871,50.1
00000679_LB-C,CC(C)C1=NN(c2c(C(C)C)cc(C(C)C)cc2C(C)C)[C]O1,101.8770218,130.4655457,-0.31689,0.0502,-8.623020546,1.36601228,-3.628504133,9.989032826,0.659024876,1.517393404,14.21370641,2.67896233,1.743391576,1.893271431,13.45731769,14.41234868,-964.934553,-964.627971,-964.895254,8.342525435,-1.069380809,4.705953122,3.636572313,1.405098802,0.711693725,32.1
00000680_LB-C,CC(C)C1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,56.00813675,-84.75348663,-0.32466,0.0066,-8.834453124,0.17959524,-4.327428942,9.014048364,1.038747547,0.962697821,12.395059,2.467529752,1.612435055,1.661786216,13.32636117,14.18086346,-3579.916161,-3579.575412,-3579.918707,9.272257339,0.069280224,4.601488557,4.670768781,2.370546046,0.421843736,34.3
00000681_LB-C,CC(C)C1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]O1,113.2157745,-107.7833786,-0.33882,0.00863,-9.219766548,0.234834382,-4.492466083,9.45460093,1.067324346,0.936922318,12.31055039,2.082216328,1.488002915,2.162165409,13.20192903,14.68124265,-1989.898646,-1989.560923,-1989.892405,9.189915642,-0.169826347,4.679870995,4.510044647,2.173190537,0.460152933,26.7
00000682_LB-C,CC(C)C1=NN(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,26.67649841,-103.1490021,-0.34069,0.00616,-9.270651866,0.167622224,-4.551514821,9.43827409,1.097461621,0.911193595,12.22619516,2.03133101,1.61006149,2.120903705,13.32398761,14.63998095,-1814.735771,-1814.402919,-1814.721343,9.057368913,-0.392606079,4.724987496,4.332381417,1.986198774,0.503474281,32.7
00000683_LB-C,CC(C)C1=NN(c2c(F)c(F)c(F)c(F)c2F)[C]O1,97.77937317,-132.3356934,-0.34808,0.01077,-9.471744112,0.293066778,-4.589338667,9.76481089,1.078465811,0.927243116,12.27881577,1.830238764,1.476943475,1.545167267,13.19086959,14.06424451,-1107.308942,-1106.951125,-1107.298495,9.736701514,-0.284277496,5.010489505,4.726212009,2.229031708,0.448625292,26.1
00000684_LB-C,CC(C)C1=NN(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,42.52524567,-82.24675751,-0.3177,0.02489,-8.64506178,0.677291746,-3.983885017,9.322353526,0.851251767,1.174740586,13.090271,2.656921096,1.602753484,2.634015143,13.3166796,15.15309239,-1219.273143,-1218.963243,-1219.251123,8.43281286,-0.599195028,4.516003944,3.916808916,1.698558313,0.588734571,32.4
00000686_LB-C,CC(C)C1=NN(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C]N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1,-114.9522629,84.38407898,-0.29027,0.04054,-7.898653078,1.103150156,-3.397751461,9.001803234,0.641244576,1.559467382,14.35165187,3.403329798,1.941818876,2.062214568,13.65574499,14.58129181,-1451.347487,-1451.069928,-1451.317392,7.552768973,-0.818927083,4.185848028,3.366920945,1.354105139,0.738495093,36.6
00000687_LB-C,CC(C)C1=NN(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C]O1,82.82227325,139.1993866,-0.30787,0.03601,-8.377573718,0.979882514,-3.698845602,9.357456232,0.731045834,1.367903288,13.72358206,2.924409158,1.723946974,1.866049357,13.43787309,14.3851266,-925.617868,-925.318939,-925.59045,8.134276591,-0.746082165,4.440179378,3.694097213,1.536689518,0.650749542,31.1
00000688_LB-C,CC(C)C1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-5.627262115,-50.31925964,-0.33971,-0.01434,-9.243984694,-0.390211476,-4.817098085,8.853773218,1.310426266,0.763110467,11.74068381,2.057998182,1.736578347,1.772622983,13.45050446,14.29170023,-2170.683316,-2170.352489,-2170.703756,9.002265828,0.556201016,4.223032406,4.779233422,2.704344877,0.369775323,36.8
00000689_LB-C,CC(C)C1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]O1,94.40296936,-20.95923615,-0.34532,-0.00164,-9.396640648,-0.044626696,-4.720633672,9.352013952,1.191421569,0.83933347,11.99059164,1.905342228,1.575569909,1.609843467,13.28949602,14.12892071,-1285.285523,-1284.94441,-1285.290989,9.282162288,0.148737512,4.566712388,4.7154499,2.434515892,0.410759282,30.1
00000690_LB-C,CC(C)C1=NN(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,54.54860687,-78.93000793,-0.32223,0.00654,-8.768329422,0.177962556,-4.295183433,8.946291978,1.031075264,0.969861304,12.41854548,2.533653454,1.614059077,1.722302719,13.32798519,14.24137996,-2660.712699,-2660.399041,-2660.713663,8.535073301,0.02623179,4.254420756,4.280652545,2.153523037,0.464355376,34.6
00000691_LB-C,CC(C)C1=NN(c2cc(Cl)cc(Cl)c2)[C]O1,113.0495987,-107.4456329,-0.33044,0.0099,-8.991735016,0.26939286,-4.361171078,9.261127876,1.026862679,0.973840047,12.43159035,2.31024786,1.482456748,1.594347351,13.19638286,14.1134246,-1530.300162,-1529.974018,-1530.295515,8.874834842,-0.126451376,4.500643109,4.374191733,2.125646586,0.47044509,28.3
00000692_LB-C,CC(C)C1=NN(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,41.63033295,-81.93225098,-0.32154,0.01033,-8.749553556,0.281093762,-4.234229897,9.030647318,0.992658787,1.007395505,12.54160664,2.55242932,1.610444408,1.701295594,13.32437052,14.22037284,-1417.772871,-1417.4554,-1417.766908,8.638830369,-0.162261578,4.400545974,4.238284396,2.041002949,0.489955196,34.1
00000693_LB-C,CC(C)C1=NN(c2cc(F)c(F)c(F)c2)[C]O1,114.358139,-110.8425369,-0.32845,0.01329,-8.93758433,0.361639506,-4.287972412,9.299223836,0.988615165,1.011515943,12.55511607,2.364398546,1.481400349,1.571657749,13.19532646,14.090735,-908.830558,-908.502164,-908.819925,8.936060492,-0.289338816,4.612699654,4.323360838,2.026085626,0.493562556,27.8
00000694_LB-C,CC(C)C1=NN(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,41.76727295,-81.8576355,-0.32167,0.01214,-8.753091038,0.330346396,-4.211372321,9.083437434,0.976263499,1.024313621,12.59707506,2.548891838,1.60805759,1.723953964,13.3219837,14.24303121,-1219.29117,-1218.974817,-1219.283436,8.608408024,-0.210452968,4.409430496,4.198977528,1.999284522,0.500178933,34.2
00000695_LB-C,CC(C)C1=NN(c2cc(F)cc(F)c2)[C]O1,114.1373978,-110.3322601,-0.33082,0.01395,-9.002075348,0.37959903,-4.311238159,9.381674378,0.990589404,1.009499997,12.54850651,2.299907528,1.47937023,1.593069211,13.19329635,14.11214646,-809.589656,-809.259864,-809.578295,8.974102029,-0.309148715,4.641625372,4.332476657,2.021959171,0.494569828,27.8
00000696_LB-C,CC(C)C1=NN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,40.91756821,-61.44360733,-0.35714,-0.07205,-9.718279396,-1.96058137,-5.839430383,7.757698026,2.197749067,0.455011,10.73053641,1.58370348,1.746285986,1.716664292,13.4602121,14.23574154,-1640.341847,-1639.994889,-1640.415489,9.441212921,2.003901919,3.718655501,5.72255742,4.403159074,0.227109669,36
00000697_LB-C,CC(C)C1=NN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]O1,96.88424683,-108.8928452,-0.35865,-0.0554,-9.75936861,-1.50751156,-5.633440085,8.25185705,1.922939709,0.520037105,10.94373364,1.542614266,1.594137187,1.563566859,13.3080633,14.0826441,-1020.116474,-1019.762911,-1020.171102,9.620944218,1.486504359,4.06721993,5.553724289,3.791761204,0.263729688,30
00000698_LB-C,CC(C)C1=NN(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,64.14654541,-43.88128281,-0.30342,0.01824,-8.256482988,0.496335936,-3.880073526,8.752818924,0.86000697,1.162781273,13.05106071,3.045499888,1.60342283,1.720482304,13.31734894,14.23955955,-5969.498349,-5969.200635,-5969.486412,8.10121474,-0.324822482,4.213018611,3.888196129,1.794208682,0.557348769,33.1
00000699_LB-C,CC(C)C1=NN(c2ccc(Br)cc2)[C]O1,112.2452393,-105.623909,-0.31351,0.01819,-8.531046014,0.494975366,-4.018035324,9.02602138,0.894336895,1.118146871,12.90472055,2.770936862,1.471245725,1.589220056,13.18517184,14.1082973,-3184.694521,-3184.382626,-3184.681276,8.487099603,-0.360414993,4.423757298,4.063342305,1.866145629,0.53586386,27.6
00000700_LB-C,CC(C)C1=NN(c2ccc(C#N)cc2)[C]N1c1ccc(C#N)cc1,57.28995132,-25.17970276,-0.32538,-0.01951,-8.854045332,-0.530894414,-4.692469873,8.323150918,1.322772693,0.755987786,11.7173311,2.447937544,1.643554059,1.726982649,13.35748017,14.2460599,-1006.751926,-1006.432963,-1006.775852,8.679429778,0.651059956,4.014184911,4.665244867,2.710950063,0.368874371,34.1
00000701_LB-C,CC(C)C1=NN(c2ccc(C#N)cc2)[C]O1,111.5310287,-105.5002823,-0.33137,-0.01019,-9.017041618,-0.277284166,-4.647162892,8.739757452,1.235510428,0.80938208,11.8923918,2.284941258,1.504150459,1.595594765,13.21807657,14.11467201,-703.320434,-702.991208,-703.332647,8.958700376,0.332332828,4.313183774,4.645516602,2.501727915,0.399723725,27.6
00000702_LB-C,CC(C)C1=NN(c2ccc(C(C)(C)C)cc2)[C]N1c1ccc(C(C)(C)C)cc1,-78.39015961,41.00619507,-0.29039,0.03683,-7.901918446,1.002195862,-3.449861292,8.904114308,0.668317057,1.496295792,14.14453493,3.40006443,1.803705814,1.910663685,13.51763193,14.42974093,-1136.809004,-1136.52812,-1136.780297,7.643246878,-0.78115766,4.212202269,3.431044609,1.397376759,0.715626615,33.7
00000703_LB-C,CC(C)C1=NN(c2ccc(C(C)(C)C)cc2)[C]O1,23.56714821,95.40808868,-0.3055,0.0334,-8.3130827,0.90886076,-3.70211097,9.22194346,0.74309855,1.345716526,13.65083965,2.988900176,1.610835119,1.735386432,13.32476123,14.25446368,-768.348513,-768.048761,-768.304333,8.156671573,-1.202199652,4.679435612,3.47723596,1.291947462,0.774025283,27.5
00000704_LB-C,CC(C)C1=NN(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,2.890405655,-48.23870468,-0.32385,0.00253,-8.81241189,0.068844842,-4.371783524,8.881256732,1.076001503,0.929366732,12.28577834,2.489570986,1.669860214,1.756488247,13.38378633,14.27556549,-1496.480553,-1496.164295,-1496.483272,8.605822941,0.073987797,4.265917572,4.339905369,2.207588203,0.452983033,34
00000705_LB-C,CC(C)C1=NN(c2ccc(C(F)(F)F)cc2)[C]O1,117.8905182,-76.74948883,-0.33301,0.00726,-9.061668314,0.197554764,-4.432056775,9.259223078,1.060733017,0.942744295,12.32963856,2.240314562,1.525535713,1.606593494,13.23946183,14.12567074,-948.184514,-947.854596,-948.156607,8.977530665,-0.75938854,4.868459603,4.109071063,1.734066458,0.576679167,27.6
00000706_LB-C,CC(C)C1=NN(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,64.14270782,-43.88261414,-0.30295,0.0194,-8.24369363,0.52790116,-3.857896235,8.77159479,0.848384115,1.178711368,13.10328977,3.058289246,1.60515188,1.724120464,13.31907799,14.24319771,-1741.49165,-1741.194032,-1741.476215,8.098602445,-0.420007959,4.259305202,3.839297243,1.73035303,0.57791675,32.9
00000707_LB-C,CC(C)C1=NN(c2ccc(Cl)cc2)[C]O1,112.2736816,-105.7571106,-0.3139,0.01964,-8.54165846,0.534431896,-4.003613282,9.076090356,0.883029955,1.132464414,12.95166263,2.760324416,1.471069411,1.59081571,13.18499553,14.10989296,-1070.691125,-1070.378486,-1070.659288,8.507344885,-0.866329342,4.686837113,3.820507771,1.557156701,0.642196126,27.6
00000708_LB-C,CC(C)C1=NN(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,64.07792664,-43.88957977,-0.30264,0.02223,-8.235258096,0.604909422,-3.815174337,8.840167518,0.823262409,1.214679534,13.22121645,3.06672478,1.605199486,1.730771793,13.3191256,14.24984904,-1020.779866,-1020.481683,-1020.760044,8.113976886,-0.539384371,4.326680628,3.787296258,1.657577041,0.603290209,33
00000709_LB-C,CC(C)C1=NN(c2ccc(F)cc2)[C]O1,112.1213379,-105.6069717,-0.31519,0.02782,-8.576761166,0.757021148,-3.909870009,9.333782314,0.818911507,1.221133164,13.24237559,2.72522171,1.469459672,1.594675355,13.18338579,14.1137526,-710.33511,-710.020246,-710.309809,8.56789025,-0.688475631,4.62818294,3.939707309,1.6768237,0.596365617,27.6
00000710_LB-C,CC(C)C1=NN(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,46.38418961,-25.50115585,-0.28158,0.03622,-7.662186012,0.985596908,-3.338294552,8.64778292,0.644339169,1.551977667,14.32709578,3.639796864,1.618044058,1.765443053,13.33197017,14.2845203,-972.738052,-972.460253,-972.705622,7.559299709,-0.882465702,4.220882705,3.338417003,1.320224804,0.75744676,33.6
00000711_LB-C,CC(C)C1=NN(c2ccc(O)cc2)[C]O1,110.0474014,-104.6277313,-0.29599,0.03794,-8.054302286,1.032400516,-3.510950885,9.086702802,0.678286524,1.47430321,14.07242916,3.24768059,1.473427092,1.64493951,13.18735321,14.16401676,-686.313132,-686.017173,-686.278483,8.053458733,-0.942847799,4.498153266,3.555305467,1.405042938,0.711722021,27.5
00000712_LB-C,CC(C)C1=NN(c2ccc([N+](=O)[O-])cc2)[C]N1c1ccc([N+](=O)[O-])cc1,29.77947235,-36.85337067,-0.33537,-0.04623,-9.125887218,-1.257983022,-5.19193512,7.867904196,1.713047695,0.583754908,11.15264141,2.176095658,1.676545417,1.724211262,13.39047153,14.24328851,-1231.31586,-1230.988774,-1231.361744,8.90046798,1.248567878,3.825950051,5.074517929,3.365272921,0.297152719,34.3
00000713_LB-C,CC(C)C1=NN(c2ccc([N+](=O)[O-])cc2)[C]O1,104.0395432,-107.7738953,-0.34118,-0.03477,-9.283985452,-0.946140378,-5.115062915,8.337845074,1.568982656,0.637355675,11.32837905,2.017997424,1.534205177,1.58270279,13.24813129,14.10178004,-815.602306,-815.264803,-815.634843,9.183929134,0.885377322,4.149275906,5.034653228,3.054476697,0.327388322,27.6
00000714_LB-C,CC(C)C1=NN(c2ccccc2)[C]N1c1ccccc1,63.30797577,-41.37763596,-0.30028,0.0328,-8.171039192,0.89253392,-3.639252636,9.063573112,0.730625747,1.36868979,13.72616072,3.130943684,1.598902912,1.764832219,13.31282903,14.28390946,-822.272216,-821.977629,-822.243451,8.016124692,-0.782735921,4.399430306,3.616694385,1.486610466,0.672671169,33.9
00000715_LB-C,CC(C)C1=NN(c2ccccc2)[C]O1,111.6535263,-104.6816101,-0.31521,0.02926,-8.577305394,0.796205564,-3.890549915,9.373510958,0.807401768,1.238540761,13.29944884,2.724677482,1.467417174,1.626836047,13.18134329,14.14591329,-611.080103,-610.766269,-611.0534,8.539862508,-0.726626014,4.633244261,3.906618247,1.64697405,0.607174108,27.5
00000716_LB-C,CC(C)N1[C]N(C(C)C)C(C#N)=C1C#N,-99.71465302,124.4457321,-0.33426,-0.02198,-9.095682564,-0.598106572,-4.846894568,8.497575992,1.382299315,0.723432319,11.61059343,2.206300312,1.53690672,2.313070657,13.25083283,14.8321479,-646.558379,-646.231609,-646.58286,8.891869178,0.666162283,4.112853447,4.779015731,2.776538436,0.36016069,27.3
00000717_LB-C,CC(C)N1[C]N(C(C)C)C(C#N)=N1,-105.0121384,123.1850815,-0.32864,0.0104,-8.942754496,0.28299856,-4.329877968,9.225753056,1.016060321,0.984193536,12.46553572,2.35922838,1.486657792,2.342868394,13.20058391,14.86194564,-570.355447,-570.030416,-570.345247,8.844548553,-0.27755628,4.561052417,4.283496137,2.011415072,0.497162427,37.8
00000718_LB-C,CC(C)N1[C]N(C(C)C)C(C(F)(F)F)=C1C(F)(F)F,-95.99454498,119.7394104,-0.32005,0.03295,-8.70900857,0.89661563,-3.90619647,9.6056242,0.794241506,1.259062882,13.3667335,2.592974306,1.552914462,1.687044682,13.26684058,14.20612193,-1136.271503,-1135.932868,-1136.243644,9.214732439,-0.758082393,4.986407416,4.228325023,1.792746863,0.557803235,35
00000719_LB-C,CC(C)N1[C]N(C(C)C)C(C(F)(F)F)=N1,-100.831398,121.2692032,-0.3217,0.04867,-8.75390738,1.324378838,-3.714764271,10.07828622,0.684614095,1.46067691,14.02775342,2.548075496,1.495230263,2.534231857,13.20915638,15.0533091,-815.216537,-814.895896,-815.170922,8.725090507,-1.241248011,4.983169259,3.741921248,1.404926654,0.71178093,27.1
00000720_LB-C,CC(C)N1[C]N(C(C)C)C(CCO)=C1CCO,-48.30067825,152.6852417,-0.28956,0.08599,-7.879332984,2.339908286,-2.769712349,10.21924127,0.375336402,2.66427662,17.9739242,3.422649892,1.643018597,1.855212642,13.35694471,14.37428989,-769.802997,-769.520635,-769.72511,7.683465327,-2.119414312,4.901439819,2.782025508,0.789529833,1.266576585,33.7
00000721_LB-C,CC(C)N1[C]N(C(C)C)C(CCO)=N1,-71.31861115,128.2031555,-0.30899,0.07867,-8.408050486,2.140720838,-3.133664824,10.54877132,0.46545019,2.148457605,16.28273908,2.89393239,1.606157186,2.863222122,13.3200833,15.38229937,-631.988744,-631.682428,-631.897088,8.335287202,-2.494088078,5.41468764,2.920599562,0.787663331,1.269577954,26.4
00000722_LB-C,CC(C)N1[C]N(C(C)C)C(Cc2ccccc2)=C1Cc1ccccc1,-53.66714859,24.0073204,-0.28571,0.04608,-7.774569094,1.253901312,-3.260333891,9.028470406,0.588680951,1.698713028,14.80818828,3.527413782,1.743079931,3.503221457,13.45700605,16.0222987,-1002.830289,-1002.557599,-1002.787003,7.420276666,-1.17787266,4.299074663,3.121202003,1.133023116,0.882594526,39.3
00000723_LB-C,CC(C)N1[C]N(C(C)C)C(Cc2ccccc2)=N1,-30.39537621,104.9977646,-0.30005,0.05228,-8.16478057,1.422611992,-3.371084289,9.587392562,0.592664231,1.687296023,14.77075603,3.137202306,1.617522869,2.978167291,13.33144898,15.49724454,-748.491624,-748.195265,-748.441243,8.064343293,-1.370937543,4.717640418,3.346702875,1.187078618,0.842404189,26.5
00000724_LB-C,CC(C)N1[C]N(C(C)C)C(Cl)=C1Cl,-103.8888855,122.3942871,-0.301,0.08149,-8.1906314,2.217456986,-2.986587207,10.40808839,0.428498626,2.33372977,16.89017991,3.111351476,1.451052283,1.684837336,13.1649784,14.20391458,-1381.292254,-1380.993769,-1381.208125,8.122194729,-2.289267871,5.2057313,2.916463429,0.816961004,1.224048633,27.7
00000725_LB-C,CC(C)N1[C]N(C(C)C)C(Cl)=N1,-105.9784698,122.3137665,-0.31301,0.07334,-8.517440314,1.995684076,-3.260878119,10.51312439,0.505716746,1.977391511,15.72187485,2.784542562,1.441549475,2.721605347,13.15547559,15.24068259,-937.726129,-937.415327,-937.656616,8.457357543,-1.891546048,5.174451795,3.282905747,1.041411783,0.960234958,32
00000726_LB-C,CC(C)N1[C]N(C(C)C)C(F)=C1F,-101.0198669,121.3775253,-0.30229,0.0969,-8.225734106,2.63678466,-2.794474723,10.86251877,0.359451116,2.782019464,18.35996066,3.07624877,1.448964922,1.699720825,13.16289104,14.21879807,-660.571086,-660.266187,-660.479587,8.296728649,-2.489815889,5.393272269,2.90345638,0.781534709,1.279533702,26.9
00000727_LB-C,CC(C)N1[C]N(C(C)C)C(F)=N1,-105.9030533,122.4052048,-0.31516,0.08826,-8.575944824,2.401678164,-3.08713333,10.97762299,0.434082688,2.303708549,16.79175111,2.726038052,1.494547147,1.632480257,13.20847326,14.1515575,-577.371344,-577.030652,-577.27398,9.270706289,-2.64941075,5.960058519,3.31064777,0.919486664,1.087563353,31.8
00000728_LB-C,CC(C)N1[C]N(C(C)C)C(c2ccccc2)=C1c1ccccc1,-20.25466156,24.45469666,-0.27581,0.02627,-7.505176234,0.714843478,-3.395166378,8.220019712,0.701163448,1.426200984,13.91471925,3.796806642,1.693581518,1.898635288,13.40750763,14.41771253,-924.194763,-923.930256,-924.175,7.19760578,-0.537778898,3.867692339,3.329913441,1.4334547,0.697615348,39.9
00000729_LB-C,CC(C)N1[C]N(C(C)C)C(c2ccccc2)=N1,67.26571655,61.69451904,-0.30187,0.02561,-8.214305318,0.696883954,-3.758710682,8.911189272,0.792705977,1.261501779,13.37472976,3.087677558,1.58779895,2.930789501,13.30172506,15.44986675,-709.178894,-708.882709,-709.157734,8.059608509,-0.575793224,4.317700867,3.741907643,1.621450077,0.616731908,32.3
00000730_LB-C,CC(C)N1[C]N(C(C)C)C=C1,-95.93889618,126.624939,-0.29202,0.10225,-7.946273028,2.78236565,-2.581953689,10.72863868,0.310686428,3.218679384,19.79161157,3.355709848,1.492533022,3.395069942,13.20645914,15.91414719,-462.083085,-461.794578,-461.980714,7.85067938,-2.785658229,5.318168805,2.532510575,0.602990432,1.658401106,32.7
00000731_LB-C,CC(C)N1[C]N(C(C)C)CC1,-83.33004761,124.6792297,-0.28334,0.1009,-7.710078076,2.74563026,-2.482223908,10.45570834,0.294644577,3.393919578,20.36616117,3.5919048,1.493973079,3.31791682,13.20789919,15.83699407,-463.288157,-463.006123,-463.191138,7.674539988,-2.640022817,5.157281402,2.517258586,0.614334403,1.627777957,33.8
00000732_LB-C,CC(C)N1[C]N(C(C)C)N=C1,-105.7932892,122.9504013,-0.30692,0.08475,-8.351722888,2.30616615,-3.022778369,10.65788904,0.428658482,2.332859473,16.88732652,2.950259988,1.502669943,2.899054554,13.21659606,15.4181318,-478.121015,-477.813926,-478.026288,8.356321615,-2.577654288,5.466987951,2.889333663,0.763514489,1.309732841,31.7
00000733_LB-C,CC(C)N1[C]N(C(C)C)N=N1,-106.4813461,121.0153427,-0.32736,0.053,-8.907923904,1.4422042,-3.732859852,10.3501281,0.673143488,1.485567367,14.10936028,2.394058972,1.437867434,2.405092282,13.15179355,14.92416953,-494.137202,-493.806844,-494.084278,8.989503681,-1.440136134,5.214819907,3.774683774,1.366129401,0.73199508,25.4
00000734_LB-C,CC(C)N1[C]N(C(C)C)[C@@H](C#N)[C@@H]1C#N,-87.83621979,124.1365051,-0.31736,0.04246,-8.635809904,1.155396044,-3.74020693,9.791205948,0.714373079,1.399828786,13.8282543,2.666172972,1.518945215,2.438802998,13.23287133,14.95788024,-647.752925,-647.44055,-647.709982,8.500161075,-1.16853915,4.834350113,3.665810962,1.389863136,0.719495305,40
00000735_LB-C,CC(C)N1[C]N(C(C)C)[C@@H](C(F)(F)F)[C@@H]1C(F)(F)F,-94.67856598,119.7508926,-0.30547,0.07818,-8.312266358,2.127387252,-3.092439553,10.43965361,0.458022016,2.183301162,16.39697858,2.989716518,1.563187184,2.165335018,13.2771133,14.68441226,-1137.500473,-1137.198526,-1137.429769,8.216400596,-1.923954826,5.070177711,3.146222885,0.976170758,1.024410936,40.4
00000736_LB-C,CC(C)N1[C]N(C(C)C)[C@@H](C)[C@@H]1C,-49.37240982,150.6966248,-0.27693,0.09755,-7.535653002,2.65447207,-2.440590466,10.19012507,0.292267356,3.421524778,20.4566687,3.766329874,1.586370221,1.834765354,13.30029634,14.3538426,-541.926465,-541.653872,-541.83231,7.41763716,-2.562089367,4.989863264,2.427773897,0.590605973,1.69317624,30.7
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00000878_LB-C,CC(C)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-85.99478149,-19.25328064,-0.31857,0.04381,-8.668735698,1.192131434,-3.738302132,9.860867132,0.708604154,1.411225144,13.86561886,2.633247178,1.780597616,2.410839867,13.49452373,14.92991711,-1284.612152,-1284.303118,-1284.575954,8.409247788,-0.984998257,4.697123022,3.712124765,1.466841533,0.6817369,38.1
00000879_LB-C,CC(C)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-175.9729156,39.22584915,-0.30248,0.04426,-8.230904272,1.204376564,-3.513263854,9.435280836,0.654088793,1.528844418,14.25125017,3.071078604,1.857470229,2.687424678,13.57139634,15.20650192,-1693.34456,-1693.05651,-1693.306678,7.83824377,-1.030822255,4.434533012,3.403710758,1.306253318,0.765548295,62.1
00000880_LB-C,CC(C)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-83.22489929,-24.56704521,-0.30696,0.0409,-8.352811344,1.11294626,-3.619932542,9.465757604,0.692174475,1.444722444,13.97544446,2.949171532,1.775258077,2.851799374,13.48918419,15.37087662,-1209.38367,-1209.085536,-1209.346962,8.112643528,-0.998876071,4.555759799,3.556883728,1.388508439,0.720197279,27.1
00000881_LB-C,CC(C)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C1CCCCC1,68.76050568,131.3863373,-0.30372,0.0477,-8.264646408,1.29798378,-3.483331314,9.562630188,0.634427809,1.576223465,14.40658904,3.037336468,1.72038829,2.96283488,13.4343144,15.48191213,-942.661045,-942.365013,-942.616878,8.055445165,-1.201845904,4.628645534,3.426799631,1.268508856,0.788327172,31.7
00000882_LB-C,CC(C)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,167.8156738,45.7611351,-0.30752,0.048,-8.368049728,1.3061472,-3.530951264,9.674196928,0.644374769,1.551891923,14.32681466,2.933933148,1.848451658,2.912966924,13.56237777,15.43204417,-1467.121058,-1466.820246,-1467.076814,8.185515657,-1.203941182,4.694728419,3.490787238,1.297795575,0.770537378,27.2
00000883_LB-C,CC(C)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2COc1ccccc1,9.344532013,35.68317795,-0.30551,0.04585,-8.313354814,1.24764269,-3.532856062,9.560997504,0.652707625,1.532079542,14.26185698,2.988628062,1.703882033,1.847081634,13.41780815,14.36615888,-1053.545848,-1053.24127,-1053.50342,8.287993789,-1.154525279,4.721259534,3.566734255,1.347266884,0.742243435,31.7
00000884_LB-C,CC(C)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2Cc1ccccc1,2.256066799,40.05324173,-0.30559,0.04492,-8.315531726,1.222336088,-3.546597819,9.537867814,0.659390355,1.516552361,14.21094894,2.98645115,1.696571772,2.922565963,13.41049789,15.44164321,-978.329625,-978.03102,-978.286756,8.125460097,-1.166525507,4.645992802,3.479467295,1.302917716,0.767508176,31.5
00000885_LB-C,CC(C)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2c1ccccc1,19.10645676,14.27546406,-0.30674,0.0434,-8.346824836,1.18097476,-3.582925038,9.527799596,0.673678728,1.48438708,14.10549054,2.95515804,1.668817938,2.910090982,13.38274405,15.42916823,-939.011213,-938.711099,-938.970328,8.1665221,-1.112538089,4.639530094,3.526992005,1.34061773,0.745924791,26.5
00000886_LB-C,CC(C)N1[C]N2C=CC=CC2=N1,-11.56282997,-181.4243469,-0.29765,0.00909,-8.09947321,0.247351626,-3.926060792,8.346824836,0.923342327,1.083021941,12.78955854,3.202509666,1.429882173,1.755328737,13.14380829,14.27440598,-513.79299,-513.495012,-513.784287,8.108398549,-0.236820814,4.172609682,3.935788867,1.856204533,0.538733735,25.3
00000887_LB-C,CC(C)N1[C]N2CCCC2=N1,-110.8813477,117.3391876,-0.30357,0.085,-8.260564698,2.312969,-2.973797849,10.5735337,0.418189127,2.391262556,17.07880923,3.041418178,1.405450732,3.005662613,13.11937685,15.52473986,-476.907522,-476.604126,-476.82424,8.255829914,-2.266219815,5.261024865,2.99480505,0.852386894,1.17317618,30
00000888_LB-C,CC(C)N1[C]N2CCOC2=N1,-13.79747868,-185.1904755,-0.31169,0.08892,-8.481521266,2.419637688,-3.030941789,10.90115895,0.421359241,2.373271789,17.01982397,2.82046161,1.373299559,2.818763128,13.08722567,15.33784037,-512.802009,-512.488719,-512.715655,8.525059506,-2.349813236,5.437436371,3.087623135,0.87664627,1.140710951,24.3
00000889_LB-C,CC(C)N1[C]N2CCOCC2=N1,-111.5304794,119.0367661,-0.31027,0.07935,-8.442881078,2.15922459,-3.141828244,10.60210567,0.465524728,2.148113601,16.28161121,2.859101798,1.425589953,2.852805257,13.13951607,15.3718825,-552.127787,-551.817384,-552.051346,8.446500194,-2.080066627,5.263283411,3.183216783,0.962599607,1.03885353,25.4
00000890_LB-C,CC(C)N1[C]N2CC[C@@H](C#N)C2=N1,-112.7223358,115.0294342,-0.31913,0.05554,-8.683974082,1.511321156,-3.586326463,10.19529524,0.630768271,1.585368266,14.43657155,2.618008794,1.431728305,2.612281022,13.14565442,15.13135827,-569.138884,-568.820942,-569.085728,8.651646939,-1.446449178,5.049048059,3.60259888,1.285263929,0.778050311,30.1
00000891_LB-C,CC(C)N1[C]N2CC[C@@H](C(F)(F)F)C2=N1,-101.6433563,116.1139374,-0.31523,0.06717,-8.577849622,1.827789738,-3.375029942,10.40563936,0.547339126,1.827020858,15.22886353,2.724133254,1.459777945,1.661935635,13.17370406,14.18101288,-814.013535,-813.670554,-813.950043,9.332993183,-1.727706209,5.530349696,3.802643487,1.307340248,0.764911813,24.6
00000892_LB-C,CC(C)N1[C]N2CC[C@@H](C)C2=N1,-101.0660706,125.852211,-0.30408,0.08445,-8.274442512,2.29800273,-2.988219891,10.57244524,0.422298622,2.367992571,17.00251531,3.027540364,1.460390695,3.022099785,13.17431681,15.54117703,-516.226789,-515.92337,-516.145964,8.256455777,-2.199361405,5.227908591,3.028547186,0.87722441,1.139959158,24.6
00000893_LB-C,CC(C)N1[C]N2CC[C@@H](CCO)C2=N1,-87.41932678,127.5690002,-0.30982,0.07699,-8.430635948,2.095005686,-3.167815131,10.52564163,0.476695533,2.097775058,16.11656923,2.871346928,1.513131372,2.833844972,13.22705749,15.35292222,-630.767819,-630.46022,-630.69533,8.370199429,-1.972527175,5.171363302,3.198836127,0.98934768,1.010767014,29.9
00000894_LB-C,CC(C)N1[C]N2CC[C@@H](Cc3ccccc3)C2=N1,23.65050888,76.80107117,-0.30373,0.04447,-8.264918522,1.210090958,-3.527413782,9.47500948,0.656603459,1.522989236,14.23205314,3.037064354,1.596992964,3.000447689,13.31091908,15.51952494,-747.276723,-746.97622,-747.233379,8.177107334,-1.179450922,4.678279128,3.498828206,1.308365585,0.764312369,30
00000895_LB-C,CC(C)N1[C]N2CC[C@@H](Cl)C2=N1,-110.5574417,114.3260269,-0.31404,0.03701,-8.545468056,1.007093914,-3.769187071,9.55256197,0.743610521,1.344790009,13.64780193,2.75651482,1.420500456,2.737992329,13.13442657,15.25706957,-936.51474,-936.202293,-936.478906,8.502120296,-0.975093308,4.738606802,3.763513494,1.494535674,0.669104135,30.1
00000896_LB-C,CC(C)N1[C]N2CC[C@@H](F)C2=N1,-110.1592941,115.0195923,-0.31363,0.06127,-8.534311382,1.667242478,-3.433534452,10.20155386,0.577811919,1.730666964,14.91295375,2.767671494,1.409993309,2.748026017,13.12391942,15.26710326,-576.155698,-575.842218,-576.09632,8.530229672,-1.615758509,5.072994091,3.457235581,1.178049654,0.848860654,30.1
00000897_LB-C,CC(C)N1[C]N2CC[C@@H](c3ccccc3)C2=N1,91.13153076,46.14682007,-0.30567,0.04617,-8.317708638,1.256350338,-3.53067915,9.574058976,0.651014125,1.536064981,14.2749238,2.984274238,1.559121316,2.952461137,13.27304743,15.47153838,-707.957345,-707.655484,-707.913356,8.214060415,-1.197002275,4.705531345,3.50852907,1.308011289,0.764519396,30.1
00000898_LB-C,CC(C)N1[C]OC(C#N)=N1,3.013387442,-188.9608459,-0.35808,-0.01757,-9.743858112,-0.478104298,-5.110981205,9.265753814,1.409606245,0.70941797,11.56464541,1.558124764,1.350707085,1.738086655,13.0646332,14.2571639,-472.251242,-471.888562,-472.263171,9.869030552,0.324604791,4.772212881,5.096817671,2.721751001,0.367410538,22.8
00000900_LB-C,CC(C)N1[C]OC(CCO)=N1,-16.31002617,-184.9117737,-0.32541,0.07011,-8.854861674,1.907791254,-3.47353521,10.76265293,0.560523829,1.784045474,15.0879627,2.447121202,1.401483797,2.509968438,13.11540991,15.02904568,-533.890645,-533.560811,-533.820302,8.975244908,-1.91413151,5.444688209,3.530556699,1.14467809,0.873608055,22.8
00000901_LB-C,CC(C)N1[C]OC(Cc2ccccc2)=N1,111.3769989,-38.95097733,-0.32652,0.04169,-8.885066328,1.134443266,-3.875311531,10.01950959,0.749439846,1.334329906,13.61350701,2.416916548,1.506314634,2.393996245,13.22024075,14.91307349,-650.399913,-650.070769,-650.353927,8.956469042,-1.25134344,5.103906241,3.852562801,1.454007914,0.687754166,22.8
00000902_LB-C,CC(C)N1[C]OC(Cl)=N1,3.306846857,-189.2352142,-0.34317,0.04938,-9.338136138,1.343698932,-3.997218603,10.68183507,0.747893805,1.337088224,13.62255055,1.963846738,1.273082384,2.056335273,12.9870085,14.57541252,-839.629413,-839.280941,-839.576418,9.482410981,-1.442068143,5.462239562,4.020171419,1.479409504,0.675945367,22.8
00000903_LB-C,CC(C)N1[C]OC(F)=N1,3.220700741,-189.2286987,-0.34791,0.06089,-9.467118174,1.656902146,-3.905108014,11.12402032,0.685447714,1.458900481,14.02192915,1.834864702,1.418821869,1.367456327,13.13274798,13.88653357,-479.275856,-478.895838,-479.176132,10.34082181,-2.713629654,6.527225729,3.813596076,1.114065579,0.897613227,22.8
00000904_LB-C,CC(C)N1[C]OC(c2ccccc2)=N1,111.8266296,-104.3132629,-0.32135,0.00499,-8.74438339,0.135784886,-4.304299252,8.880168276,1.043166721,0.958619538,12.38168777,2.557599486,1.47578806,1.587812467,13.18971417,14.10688971,-611.084648,-610.764751,-611.08215,8.704845226,-0.067974077,4.386409652,4.318435574,2.125757429,0.47042056,28.4
00000905_LB-C,CC(C)N1[C]OC=N1,3.087871552,-189.2144928,-0.3337,0.05994,-9.08044418,1.631051316,-3.724696432,10.7114955,0.647592277,1.54418148,14.30153489,2.221538696,1.267807006,2.273195382,12.98173312,14.79227263,-380.023466,-379.681363,-379.95615,9.309101574,-1.831762602,5.570432088,3.738669486,1.254628842,0.797048471,28.4
00000906_LB-C,CC(C)N1[C]SC(C#N)=C1C#N,5.482599258,-182.1170807,-0.3474,-0.04579,-9.45324036,-1.246010006,-5.349625183,8.207230354,1.743492528,0.573561391,11.11922053,1.848742516,1.430235816,1.934300296,13.14416193,14.45337754,-871.433004,-871.092115,-871.47905,9.276066935,1.252976124,4.011545405,5.264521529,3.454427675,0.289483554,25.6
00000907_LB-C,CC(C)N1[C]SC(C(F)(F)F)=C1C(F)(F)F,9.30152607,-179.4000854,-0.33359,0.00232,-9.077450926,0.063130448,-4.507160239,9.140581374,1.111225457,0.89990739,12.18919175,2.22453195,1.434038067,2.256909391,13.14796418,14.77598664,-1361.148566,-1360.819638,-1361.147583,8.950591379,-0.026748806,4.488670093,4.461921287,2.217665941,0.450924543,27.1
00000908_LB-C,CC(C)N1[C]SC(CCO)=C1CCO,-87.37673187,134.9473572,-0.30703,0.04894,-8.354716142,1.331725916,-3.511495113,9.686442058,0.636487466,1.571122846,14.38986594,2.947266734,1.524577314,2.943585524,13.23850343,15.46266277,-994.688775,-994.390124,-994.644373,8.126711821,-1.208240583,4.667476202,3.459235619,1.281882387,0.780102769,32.1
00000909_LB-C,CC(C)N1[C]SC(Cc2ccccc2)=C1Cc1ccccc1,-21.69291878,-7.473207474,-0.29865,0.04062,-8.12668461,1.105327068,-3.510678771,9.232011678,0.667507032,1.498111558,14.15048817,3.175298266,1.655849214,1.81348913,13.36977533,14.33256638,-1227.709171,-1227.412471,-1227.671449,8.07362238,-1.026468431,4.550045405,3.523576975,1.36433745,0.732956498,32.3
00000910_LB-C,CC(C)N1[C]SC(Cl)=C1Cl,6.521687031,-187.0741425,-0.32072,0.03366,-8.727240208,0.915935724,-3.905652242,9.643175932,0.790928193,1.264337279,13.38402635,2.574742668,1.303261195,1.485135263,13.01718731,14.00421251,-1606.172611,-1605.847328,-1606.141119,8.851405826,-0.856941409,4.854173617,3.997232209,1.645786347,0.607612283,25.9
00000911_LB-C,CC(C)N1[C]SC(F)=C1F,6.424893856,-186.7455292,-0.32485,0.03918,-8.83962329,1.066142652,-3.886740319,9.905765942,0.76252308,1.311435715,13.53844519,2.462359586,1.310507208,1.489639477,13.02443332,14.00871672,-885.451903,-885.117296,-885.412089,9.10512492,-1.08339468,5.0942598,4.01086512,1.578937828,0.63333716,25.3
00000912_LB-C,CC(C)N1[C]SC(c2ccccc2)=C1c1ccccc1,22.00774193,-34.52159119,-0.29359,0.01545,-7.988994926,0.42041613,-3.784289398,8.409411056,0.85147736,1.174429347,13.08925056,3.31298795,1.600415976,1.760611971,13.31434209,14.27968922,-1149.076538,-1148.791207,-1149.067166,7.764255973,-0.255025241,4.009640607,3.754615366,1.75790525,0.568858873,32.5
00000913_LB-C,CC(C)N1[C]SC=C1,5.20119524,-184.7110291,-0.3071,0.05267,-8.35662094,1.433224438,-3.461698251,9.789845378,0.612029829,1.633907292,14.59571357,2.945361936,1.286942142,1.603904859,13.00086826,14.1229821,-686.967242,-686.63319,-686.912715,9.090022593,-1.483756008,5.2868893,3.803133293,1.367895375,0.731050063,31.7
00000914_LB-C,CC(C)[C@@H]1CCC2=NN(C(C)C)[C]N21,-68.74673462,130.2593231,-0.30263,0.08414,-8.234985982,2.289567196,-2.972709393,10.52455318,0.419827853,2.381928669,17.04820677,3.066996894,1.538780096,2.958958713,13.25270621,15.47803596,-594.862811,-594.564694,-594.782646,8.112180934,-2.181401881,5.146791407,2.965389526,0.854273502,1.170585295,40.7
00000915_LB-C,CC(C)[C@@H]1CCC2=NN(C)[C]N21,-98.4118042,130.0623627,-0.30584,0.08206,-8.322334576,2.232967484,-3.044683546,10.55530206,0.439120446,2.277279524,16.70509984,2.9796483,1.457231377,1.680627644,13.17115749,14.19970489,-516.225624,-515.894009,-516.145271,9.023708411,-2.186517624,5.605113018,3.418595393,1.042511938,0.95922163,29
00000916_LB-C,CC(C)[C@@H]1CCC2=NN(C3CCCCC3)[C]N21,-45.06195831,163.7817688,-0.30353,0.0828,-8.259476242,2.25310392,-3.003186161,10.51258016,0.428968292,2.33117463,16.88180252,3.042506634,1.618192287,3.023689245,13.3321184,15.54276649,-711.600923,-711.301791,-711.523738,8.139800505,-2.100311909,5.120056207,3.019744298,0.890503469,1.122960252,26.6
00000917_LB-C,CC(C)[C@@H]1CCC2=NN(Cc3ccccc3)[C]N21,16.13944054,84.2554245,-0.3078,0.05266,-8.37566892,1.432952324,-3.471358298,9.808621244,0.614272288,1.627942557,14.57615735,2.926313956,1.595021407,1.75469964,13.30894752,14.27377689,-747.276543,-746.957518,-747.225934,8.681116885,-1.377141743,5.029129314,3.651987571,1.325976366,0.754161255,34.3
00000918_LB-C,CC(C)[C@@H]1CCC2=NN(Cc3ccccn3)[C]N21,62.17807388,61.91730881,-0.31136,0.03692,-8.472541504,1.004644888,-3.733948308,9.477186392,0.73557538,1.359479976,13.69596505,2.829441372,1.585250465,1.688805814,13.29917658,14.20788306,-763.315741,-762.986087,-763.278757,8.970346856,-1.006386418,4.988366637,3.981980219,1.589314461,0.629202102,30.5
00000919_LB-C,CC(C)[C@@H]1CCC2=NN([C@H](C)C3CCCCC3)[C]N21,57.50090027,97.10273743,-0.3023,0.0834,-8.22600622,2.26943076,-2.97828773,10.49543698,0.422574011,2.366449365,16.9974557,3.075976656,1.67631581,2.980294412,13.39024193,15.49937166,-790.242717,-789.947227,-790.165354,8.040696586,-2.105155538,5.072926062,2.967770524,0.868104697,1.151934788,36.7
00000920_LB-C,CC(C)[C@@H]1CCC2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-3.240663767,46.5978508,-0.28313,0.0193,-7.704363682,0.52518002,-3.589591831,8.229543702,0.782860507,1.277366773,13.42674538,3.597619194,1.688717302,1.858633647,13.40264342,14.37771089,-940.230153,-939.951367,-940.215375,7.58615736,-0.402130069,3.994143715,3.592013646,1.615185,0.619124125,34.3
00000921_LB-C,CC(C)[C@@H]1CCC2=NN([C@H](C)c3ccccc3)[C]N21,-27.48666573,107.6274414,-0.30487,0.05592,-8.295939518,1.521661488,-3.387139015,9.817601006,0.584292981,1.711470158,14.85001433,3.006043358,1.624743999,2.960940342,13.33867011,15.48001759,-786.593095,-786.294297,-786.53984,8.130711897,-1.449143107,4.789927502,3.340784395,1.165032286,0.858345311,31.9
00000922_LB-C,CC(C)[C@@H]1CCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,66.3792572,30.83197021,-0.31703,0.02013,-8.626830142,0.547765482,-4.03953233,9.174595624,0.889293769,1.124487807,12.9255102,2.675152734,1.577155806,2.660177958,13.29108192,15.1792552,-2086.781026,-2086.471171,-2086.765922,8.431588347,-0.411000986,4.421294666,4.010293681,1.818749554,0.549828314,30.4
00000923_LB-C,CC(C)[C@@H]1CCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,66.50823212,10.5146122,-0.32345,0.02307,-8.80152733,0.627766998,-4.086880166,9.429294328,0.885675476,1.129081731,12.94057203,2.500455546,1.569071231,1.646691163,13.28299735,14.16576841,-1204.190555,-1203.849668,-1204.169504,9.276012512,-0.572827181,4.924419847,4.351592665,1.922699456,0.520102087,37.8
00000924_LB-C,CC(C)[C@@H]1CCC2=NN(c3c(F)cccc3F)[C]N21,60.658638,30.31477928,-0.31181,0.03668,-8.484786634,0.998114152,-3.743336241,9.482900786,0.738833324,1.353485242,13.67631047,2.817196242,1.562532223,2.756509725,13.27645834,15.27558697,-906.457274,-906.151191,-906.422477,8.328946946,-0.946875086,4.637911016,3.69103593,1.468737347,0.68085693,33.7
00000925_LB-C,CC(C)[C@@H]1CCC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,98.65750885,92.61108398,-0.29051,0.0446,-7.905183814,1.21362844,-3.345777687,9.118812254,0.613798597,1.629198902,14.58027645,3.396799062,1.779833525,1.95544025,13.49375964,14.4745175,-1022.496935,-1022.217232,-1022.461873,7.611110214,-0.954086107,4.282598161,3.328512054,1.293489615,0.773102457,39.6
00000926_LB-C,CC(C)[C@@H]1CCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,48.66218185,65.65171051,-0.32619,0.01087,-8.876086566,0.295787918,-4.290149324,9.171874484,1.003359851,0.9966514,12.50638058,2.42589631,1.643784018,1.727860388,13.35771013,14.24693763,-1382.167101,-1381.848075,-1382.161774,8.681144096,-0.144955128,4.413049612,4.268094484,2.063950344,0.48450778,37.7
00000927_LB-C,CC(C)[C@@H]1CCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,64.5171814,32.31214523,-0.31408,0.02066,-8.546556512,0.562187524,-3.992184494,9.108744036,0.874848221,1.143055419,12.98638673,2.755426364,1.572952989,1.723435282,13.2868791,14.24251253,-1627.181851,-1626.874821,-1627.168139,8.354716142,-0.373122717,4.363919429,3.990796713,1.824788319,0.548008769,40.8
00000928_LB-C,CC(C)[C@@H]1CCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,60.777565,28.35590363,-0.31138,0.02497,-8.473085732,0.679468658,-3.896808537,9.15255439,0.829556216,1.205463814,13.19100142,2.828897144,1.571882477,1.702142775,13.28580859,14.22122002,-1005.712207,-1005.403781,-1005.692013,8.392703256,-0.549507012,4.471105134,3.921598122,1.719813265,0.581458476,39.3
00000929_LB-C,CC(C)[C@@H]1CCC2=NN(c3cc(F)cc(F)c3)[C]N21,60.17501068,32.73434067,-0.31278,0.02544,-8.511181692,0.692258016,-3.909461838,9.203439708,0.83033585,1.204331958,13.18729047,2.790801184,1.570153799,1.729565233,13.28407991,14.24864248,-906.471887,-906.163092,-906.451125,8.402744263,-0.564963087,4.483853675,3.918890588,1.712556269,0.583922419,34.5
00000931_LB-C,CC(C)[C@@H]1CCC2=NN(c3ccc(Br)cc3)[C]N21,64.36400604,38.96409225,-0.2982,0.02935,-8.11443948,0.79865459,-3.657892445,8.91309407,0.750591042,1.332283419,13.60679732,3.187543396,1.569369665,1.708137573,13.28329578,14.22721482,-3281.575142,-3281.281354,-3281.534503,7.994382783,-1.105844085,4.550113434,3.444269349,1.303592924,0.767110638,39.1
00000932_LB-C,CC(C)[C@@H]1CCC2=NN(c3ccc(C#N)cc3)[C]N21,61.31308365,40.89556885,-0.31388,0.00174,-8.541114232,0.047347836,-4.246883198,8.588462068,1.050014354,0.952367933,12.36119101,2.760868644,1.590947165,1.724665132,13.30487328,14.24374238,-800.203595,-799.894646,-800.205543,8.406934819,0.053007807,4.176963506,4.229971313,2.141825908,0.466891355,31.3
00000933_LB-C,CC(C)[C@@H]1CCC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,50.54849243,172.9715424,-0.28914,0.04377,-7.867904196,1.191042978,-3.338430609,9.058947174,0.615144272,1.625634904,14.56859139,3.43407868,1.683553868,1.826529516,13.39747998,14.34560676,-865.227381,-864.946111,-865.191173,7.653750478,-0.985270371,4.319510425,3.334240053,1.286853791,0.777089058,35.4
00000934_LB-C,CC(C)[C@@H]1CCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,38.47090912,63.18761826,-0.31452,0.01857,-8.558529528,0.505315698,-4.026606915,9.063845226,0.894408656,1.118057158,12.90442642,2.743453348,1.611191468,1.734377601,13.32511758,14.25345485,-1045.067005,-1044.758422,-1045.027164,8.396975446,-1.084129387,4.740552417,3.656423029,1.41011302,0.709163014,31.4
00000935_LB-C,CC(C)[C@@H]1CCC2=NN(c3ccc(Cl)cc3)[C]N21,62.93134689,42.20516205,-0.29759,0.03081,-8.097840526,0.838383234,-3.629728646,8.93622376,0.737164288,1.356549709,13.68635776,3.20414235,1.568716165,1.712667243,13.28264228,14.23174449,-1167.573048,-1167.279485,-1167.529812,7.988260218,-1.17651209,4.582386154,3.405874064,1.26571373,0.790068067,31.3
00000936_LB-C,CC(C)[C@@H]1CCC2=NN(c3ccc(F)cc3)[C]N21,62.2821579,42.36774445,-0.29796,0.03835,-8.107908744,1.04355719,-3.532175777,9.151465934,0.681653945,1.467020043,14.04855027,3.194074132,1.56532021,1.71851187,13.27924633,14.23758912,-807.216278,-806.921589,-807.170576,8.018900255,-1.243615403,4.631257829,3.387642426,1.23898535,0.807112045,36.5
00000937_LB-C,CC(C)[C@@H]1CCC2=NN(c3ccc(O)cc3)[C]N21,65.01396942,42.92163467,-0.27979,0.04753,-7.613477606,1.293357842,-3.160059882,8.906835448,0.560579485,1.783868348,15.08738197,3.68850527,1.570425056,1.743092335,13.28435117,14.26216958,-783.194007,-782.91673,-783.140776,7.545095358,-1.448490033,4.496792696,3.048302662,1.033197409,0.967869249,31.3
00000938_LB-C,CC(C)[C@@H]1CCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,67.49954987,46.25741959,-0.32272,-0.02489,-8.781663008,-0.677291746,-4.729477377,8.104371262,1.379993311,0.724641194,11.61455689,2.520319868,1.617251454,1.714492729,13.33117757,14.23356997,-912.485337,-912.169139,-912.509191,8.604190257,0.649100736,3.977544761,4.626645496,2.690836915,0.37163159,36.5
00000939_LB-C,CC(C)[C@@H]1CCC2=NN(c3ccccc3)[C]N21,65.52475739,40.94306564,-0.2972,0.04076,-8.08722808,1.109136664,-3.489045708,9.196364744,0.661861523,1.510890066,14.19238431,3.214754796,1.564081731,1.755727373,13.27800785,14.27480462,-707.95926,-707.666354,-707.901618,7.970382328,-1.568519519,4.769450924,3.200931405,1.074123838,0.930991349,35.4
00000940_LB-C,CC(C)[C@@H]1CCN2[C]N(C(C)C)N=C12,-68.63809204,129.8990326,-0.30314,0.08392,-8.248863796,2.283580688,-2.982641554,10.53244448,0.422321269,2.367865588,17.00209898,3.05311908,1.537402758,3.019948546,13.25132887,15.53902579,-594.859498,-594.558927,-594.780948,8.178957709,-2.13745547,5.15820659,3.02075112,0.884506773,1.130573593,30.1
00000941_LB-C,CC(C)[C@@H]1CCN2[C]N(C)N=C12,-98.23760986,130.1652527,-0.30574,0.07997,-8.319613436,2.176095658,-3.071758889,10.49570909,0.449502868,2.224679912,16.53264462,2.98236944,1.460956107,2.967030268,13.17488222,15.48610751,-516.22335,-515.916807,-516.146638,8.34146419,-2.087440917,5.214452553,3.127011637,0.937605787,1.066546319,24.2
00000942_LB-C,CC(C)[C@@H]1CCN2[C]N(C3CCCCC3)N=C12,-46.42751694,162.7107849,-0.30265,0.08062,-8.23553021,2.193783068,-3.020873571,10.42931328,0.437501343,2.285707269,16.73273139,3.066452666,1.618735353,3.016280413,13.33266147,15.53535766,-711.593717,-711.296645,-711.51959,8.083745021,-2.017099448,5.050422234,3.033322786,0.910918602,1.097792928,37.4
00000943_LB-C,CC(C)[C@@H]1CCN2[C]N(Cc3ccccc3)N=C12,16.34284401,84.24152374,-0.30828,0.05325,-8.388730392,1.44900705,-3.469861671,9.837737442,0.611926273,1.634183796,14.59662013,2.913252484,1.595166351,2.8872562,13.30909247,15.40633345,-747.273496,-746.969527,-747.222111,8.271422047,-1.398257789,4.834839918,3.436582129,1.22135344,0.818763814,26.8
00000944_LB-C,CC(C)[C@@H]1CCN2[C]N(Cc3ccccn3)N=C12,61.94264221,61.8559494,-0.31112,0.03633,-8.466010768,0.988590162,-3.738710303,9.45460093,0.739214422,1.352787459,13.67402269,2.835972108,1.585284149,1.700994082,13.29921026,14.22007133,-763.313367,-762.984174,-763.277251,8.9578024,-0.982766922,4.970284661,3.987517739,1.599535922,0.625181333,25.6
00000945_LB-C,CC(C)[C@@H]1CCN2[C]N([C@H](C)C3CCCCC3)N=C12,57.41562271,97.50498199,-0.30311,0.08391,-8.248047454,2.283308574,-2.98236944,10.53135603,0.422287854,2.368052953,17.00271329,3.053935422,1.677107322,3.031489929,13.39103344,15.55056717,-790.241191,-789.942866,-790.164484,8.117840905,-2.08730486,5.102572882,3.015268023,0.890907534,1.122450941,25.9
00000946_LB-C,CC(C)[C@@H]1CCN2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-2.304318428,46.86508179,-0.2831,0.01904,-7.70354734,0.518105056,-3.592721142,8.221652396,0.784978772,1.2739198,13.41544399,3.598435536,1.689007995,1.862966766,13.40293411,14.38204401,-940.228606,-939.949832,-940.214056,7.585830824,-0.39592587,3.990878347,3.594952477,1.619152751,0.617606955,34.6
00000947_LB-C,CC(C)[C@@H]1CCN2[C]N([C@H](C)c3ccccc3)N=C12,-27.03925133,108.1404953,-0.30648,0.05678,-8.339749872,1.545063292,-3.39734329,9.884813164,0.583821932,1.712851035,14.85454173,2.962233004,1.625720223,2.906522528,13.33964634,15.42559977,-786.59119,-786.290676,-786.537099,8.17740666,-1.471891837,4.824649248,3.352757411,1.164953314,0.858403499,32.4
00000948_LB-C,CC(C)[C@@H]1CCN2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,66.82406616,29.30245399,-0.31721,0.01965,-8.631728194,0.53470401,-4.048512092,9.166432204,0.894047422,1.118508902,12.90590752,2.670254682,1.569186946,2.665355673,13.28311306,15.18443292,-2086.777565,-2086.466887,-2086.766175,8.453983329,-0.309937846,4.381960588,4.072022742,1.892003462,0.528540259,28.3
00000949_LB-C,CC(C)[C@@H]1CCN2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,66.50526428,10.49776459,-0.32557,0.02296,-8.859215498,0.624773744,-4.117220877,9.483989242,0.893690794,1.118955244,12.90737092,2.442767378,1.569334082,1.64234987,13.2832602,14.16142712,-1204.188951,-1203.848026,-1204.167978,9.277046545,-0.570704692,4.923875619,4.353170926,1.924307048,0.519667587,27.9
00000950_LB-C,CC(C)[C@@H]1CCN2[C]N(c3c(F)cccc3F)N=C12,60.67059708,29.90217972,-0.31325,0.03605,-8.52397105,0.98097097,-3.77150004,9.50494202,0.748253515,1.336445443,13.6204431,2.778011826,1.562904373,2.764229561,13.27683049,15.28330681,-906.456536,-906.147801,-906.422392,8.401111579,-0.929106042,4.66510881,3.736002769,1.495969039,0.668463032,27.9
00000951_LB-C,CC(C)[C@@H]1CCN2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,98.50631714,91.47273254,-0.28899,0.04181,-7.863822486,1.137708634,-3.363056926,9.00153112,0.628234893,1.591761315,14.45753206,3.43816039,1.780052424,1.964331246,13.49397854,14.48340849,-1022.496207,-1022.218045,-1022.463814,7.569177447,-0.88145888,4.225318164,3.343859283,1.323142362,0.755776573,33.4
00000952_LB-C,CC(C)[C@@H]1CCN2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,48.41255569,66.68535614,-0.32626,0.01039,-8.877991364,0.282726446,-4.297632459,9.16071781,1.008089384,0.991975529,12.49105008,2.423991512,1.644556694,1.730322353,13.35848281,14.2493996,-1382.165887,-1381.84674,-1382.160974,8.684436676,-0.133689608,4.409063142,4.275373534,2.072868801,0.4824232,31.8
00000953_LB-C,CC(C)[C@@H]1CCN2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,64.63241577,32.43785858,-0.31353,0.02124,-8.531590242,0.577970136,-3.976810053,9.109560378,0.868045083,1.152013898,13.01575836,2.770392634,1.572296634,1.738814588,13.28622275,14.25789183,-1627.179648,-1626.857488,-1627.165157,8.766424624,-0.394320397,4.580372511,4.186052113,1.912839213,0.522783093,29.9
00000954_LB-C,CC(C)[C@@H]1CCN2[C]N(c3cc(F)c(F)c(F)c3)N=C12,59.0559082,33.06953049,-0.31093,0.02482,-8.460840602,0.675386948,-3.892726827,9.13622755,0.829298639,1.205838226,13.19222898,2.841142274,1.571325739,1.702408876,13.28525185,14.22148612,-1005.710199,-1005.402277,-1005.690121,8.378988711,-0.546350489,4.4626696,3.916319111,1.71842829,0.581927105,29.5
00000955_LB-C,CC(C)[C@@H]1CCN2[C]N(c3cc(F)cc(F)c3)N=C12,60.16256714,32.74192047,-0.31264,0.02554,-8.507372096,0.694979156,-3.90619647,9.202351252,0.829047406,1.206203642,13.19342705,2.79461078,1.569701513,1.728356808,13.28362763,14.24743405,-906.468893,-906.160263,-906.447906,8.398254382,-0.571085652,4.484670017,3.913584365,1.707610875,0.585613511,29.5
00000956_LB-C,CC(C)[C@@H]1CCN2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,69.13657379,50.23890686,-0.33896,-0.04535,-9.223576144,-1.23403699,-5.228806567,7.989539154,1.711013463,0.584448937,11.15491688,2.078406732,1.661261991,1.690973532,13.37518811,14.21005078,-1116.996945,-1116.666055,-1117.042471,9.003980146,1.238826196,3.882576975,5.121403171,3.377752793,0.296054821,31.6
00000957_LB-C,CC(C)[C@@H]1CCN2[C]N(c3ccc(Br)cc3)N=C12,63.93530273,40.49496078,-0.29781,0.02929,-8.103827034,0.797021906,-3.653402564,8.90084894,0.749779621,1.333725233,13.61152451,3.198155842,1.569315508,1.708956327,13.28324162,14.22803357,-3281.572941,-3281.279549,-3281.532073,7.983607069,-1.112075495,4.547841282,3.435765787,1.297812062,0.77052759,29.3
00000958_LB-C,CC(C)[C@@H]1CCN2[C]N(c3ccc(C#N)cc3)N=C12,62.81891632,38.77746964,-0.31432,0.00148,-8.553087248,0.040272872,-4.256407188,8.59336012,1.054127949,0.948651443,12.34900598,2.748895628,1.591148198,1.722959718,13.30507431,14.24203696,-800.200638,-799.891272,-800.202813,8.418281972,0.059184795,4.179548589,4.238733384,2.149378135,0.465250848,29.4
00000959_LB-C,CC(C)[C@@H]1CCN2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,50.59723282,173.2087555,-0.28958,0.04247,-7.879877212,1.155668158,-3.362104527,9.03554537,0.625515472,1.59868148,14.48022079,3.422105664,1.683981571,1.825037188,13.39790769,14.34411443,-865.226032,-864.944286,-865.190957,7.666703104,-0.954439855,4.31057148,3.356131625,1.306511159,0.765397213,29.3
00000960_LB-C,CC(C)[C@@H]1CCN2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,38.98461151,63.17195892,-0.31445,0.01857,-8.55662473,0.505315698,-4.025654516,9.061940428,0.894173517,1.118351172,12.90539038,2.745358146,1.611090995,1.733558454,13.32501711,14.2526357,-1045.063431,-1044.75494,-1045.0237,8.394471997,-1.081136133,4.737804065,3.656667932,1.411120023,0.708656942,29.3
00000961_LB-C,CC(C)[C@@H]1CCN2[C]N(c3ccc(Cl)cc3)N=C12,62.95674133,42.11095047,-0.29754,0.03078,-8.096479956,0.837566892,-3.629456532,8.934046848,0.737233358,1.356422616,13.68594107,3.20550292,1.568624005,1.711565438,13.28255012,14.23064268,-1167.569649,-1167.276171,-1167.52648,7.985947249,-1.174688927,4.580318088,3.405629161,1.266103114,0.789825086,29.3
00000962_LB-C,CC(C)[C@@H]1CCN2[C]N(c3ccc(F)cc3)N=C12,62.4407959,42.04852676,-0.29748,0.0387,-8.094847272,1.05308118,-3.520883046,9.147928452,0.677564188,1.475874933,14.07758227,3.207135604,1.565079557,1.718608194,13.27900567,14.23768544,-807.213302,-806.919091,-807.167137,8.005893205,-1.256214281,4.631053743,3.374839462,1.229692207,0.813211627,29.3
00000963_LB-C,CC(C)[C@@H]1CCN2[C]N(c3ccc(O)cc3)N=C12,66.03897095,42.07692719,-0.28026,0.0471,-7.626266964,1.28165694,-3.172305012,8.907923904,0.564863328,1.770339744,15.04302654,3.675715912,1.570540898,1.742101873,13.28446701,14.26117912,-783.190511,-782.912771,-783.137949,7.557694236,-1.430285607,4.493989921,3.063704315,1.044315218,0.957565286,29.3
00000964_LB-C,CC(C)[C@@H]1CCN2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,67.7938385,46.12892914,-0.32248,-0.02478,-8.775132272,-0.674298492,-4.724715382,8.10083378,1.377817151,0.725785711,11.61830935,2.526850604,1.617192489,1.714321577,13.3311186,14.23339882,-912.481232,-912.165304,-912.504951,8.596843179,0.645427197,3.975707991,4.621135188,2.685671391,0.372346372,29.2
00000965_LB-C,CC(C)[C@@H]1CCN2[C]N(c3ccccc3)N=C12,65.6700592,41.09244919,-0.29765,0.03947,-8.09947321,1.074033958,-3.512719626,9.173507168,0.67254535,1.48688858,14.11369206,3.202509666,1.562800582,1.754413493,13.2767267,14.27349074,-707.957905,-707.66452,-707.922923,7.983416589,-0.951909195,4.467662892,3.515753697,1.383332221,0.722892148,29.3
00000966_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(C(C)C)[C]N21,-67.74601746,129.6580963,-0.31742,0.06137,-8.637442588,1.669963618,-3.483739485,10.30740621,0.58872429,1.698587976,14.80777828,2.664540288,1.565815872,2.615915685,13.27974199,15.13499293,-687.093617,-686.780972,-687.038021,8.507508153,-1.512844994,5.010176574,3.497331579,1.220648414,0.819236718,36.2
00000967_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(C)[C]N21,-97.85356903,130.1029663,-0.32177,0.05819,-8.755812178,1.583431366,-3.586190406,10.33924354,0.621939196,1.607874221,14.51036049,2.546170698,1.485717563,2.551900931,13.19964368,15.07097818,-608.457685,-608.13672,-608.403502,8.733907001,-1.474395286,5.104151144,3.629755857,1.290628668,0.7748162,26.1
00000968_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(C3CCCCC3)[C]N21,-47.94824982,165.4502869,-0.31799,0.05857,-8.652953086,1.593771698,-3.529590694,10.24672478,0.607902073,1.645001794,14.63208845,2.64902979,1.63247465,2.650529403,13.34640076,15.16960665,-803.842144,-803.529787,-803.789461,8.49967127,-1.433578186,4.966624728,3.533046542,1.256629859,0.795779276,29.5
00000969_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccc3)[C]N21,19.37944221,80.8046875,-0.32176,0.04494,-8.755540064,1.222880316,-3.766329874,9.97842038,0.710795907,1.406873606,13.85135173,2.546442812,1.608745365,2.515950333,13.32267148,15.03502758,-839.505994,-839.19041,-839.463491,8.587482458,-1.156566134,4.872024296,3.715458162,1.41672419,0.705853692,33.1
00000970_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccn3)[C]N21,61.63767242,61.23033905,-0.32591,0.0289,-8.868467374,0.78640946,-4.041028957,9.654876834,0.845682204,1.18247729,13.11563687,2.433515502,1.60176333,2.444286628,13.31568944,14.96336387,-855.54703,-855.226702,-855.518492,8.716573339,-0.776558933,4.746566136,3.970007203,1.66024835,0.602319526,30.9
00000971_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN([C@H](C)C3CCCCC3)[C]N21,58.4315834,97.79962158,-0.31693,0.06025,-8.624109002,1.63948685,-3.492311076,10.26359585,0.594150278,1.683075877,14.75691969,2.677873874,1.693159401,2.640799749,13.40708552,15.15987699,-882.474861,-882.165021,-882.421884,8.431180176,-1.441578338,4.936379257,3.494800919,1.237104447,0.808339184,34.5
00000972_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-1.208499312,46.23971939,-0.29007,0.01288,-7.893210798,0.350482832,-3.771363983,8.24369363,0.862670723,1.15919084,13.03928897,3.408772078,1.700664114,1.855155883,13.41459023,14.37423313,-1032.459783,-1032.173902,-1032.451359,7.779222243,-0.229228834,4.004225539,3.774996705,1.779445237,0.5619729,41.1
00000973_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN([C@H](C)c3ccccc3)[C]N21,-24.73968697,106.7119827,-0.32021,0.05211,-8.713362394,1.417986054,-3.64768817,10.13134845,0.65665637,1.522866519,14.23165079,2.588620482,1.633089805,2.542511619,13.34701592,15.06158886,-878.826058,-878.513397,-878.772937,8.507943535,-1.445496779,4.976720157,3.531223378,1.25278679,0.798220422,37.9
00000974_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,67.06708527,28.26534081,-0.33012,0.01273,-8.983027368,0.346401122,-4.318313123,9.32942849,0.999408927,1.000591423,12.5192985,2.318955508,1.59522475,2.327253824,13.30915086,14.84633107,-2179.0092,-2178.687539,-2179.00076,8.752846135,-0.229664216,4.491255176,4.26159096,2.021835411,0.494600102,34.4
00000975_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,65.94417572,9.844824791,-0.3371,0.01449,-9.17296294,0.394293186,-4.389334877,9.567256126,1.006885381,0.993161703,12.49493912,2.129019936,1.586634282,1.665946539,13.3005604,14.18502379,-1296.420359,-1296.06835,-1296.408284,9.578657703,-0.328577655,4.953617679,4.625040024,2.159128601,0.463149809,37.6
00000976_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)cccc3F)[C]N21,57.30570221,34.73233414,-0.32713,0.0277,-8.901665282,0.75375578,-4.073954751,9.655421062,0.859470923,1.163506493,13.05343845,2.400317594,1.579580163,1.720597773,13.29350628,14.23967502,-998.689676,-998.34845,-998.664244,9.285237176,-0.692040325,4.988638751,4.296598426,1.850280102,0.540458712,32.8
00000977_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,98.00033569,91.39348602,-0.2995,0.03176,-8.1498143,0.864234064,-3.642790118,9.014048364,0.736068818,1.358568623,13.69297705,3.152168576,1.790377315,1.94553003,13.50430343,14.46460728,-1114.729933,-1114.441731,-1114.707828,7.842379903,-0.601507997,4.22194395,3.620435953,1.552312945,0.644200001,34.9
00000978_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,49.50749588,66.66707611,-0.33916,0.00007,-9.229018424,0.001904798,-4.613556813,9.230923222,1.1529132,0.867367986,12.08250674,2.072964452,1.661303415,1.715187538,13.37522953,14.23426478,-1474.397943,-1474.066353,-1474.404018,9.023028126,0.165309255,4.428859435,4.594168691,2.382824095,0.419670089,38.7
00000979_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,59.05903625,37.44099808,-0.32448,0.01048,-8.829555072,0.285175472,-4.2721898,9.114730544,1.00121477,0.998786704,12.51338147,2.472427804,1.590685577,1.714165422,13.30461169,14.23324267,-1719.412806,-1719.084356,-1719.409718,8.93758433,-0.084028803,4.510806567,4.426777763,2.172157138,0.46037185,32
00000980_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,57.26589584,34.60000229,-0.32214,0.01197,-8.765880396,0.325720458,-4.220079969,9.091600854,0.979424594,1.021007647,12.58623596,2.53610248,1.590023145,1.68661055,13.30394926,14.2056878,-1097.942664,-1097.623567,-1097.936061,8.683076106,-0.179676874,4.43137649,4.251699616,2.039654006,0.490279232,34.7
00000981_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(F)cc(F)c3)[C]N21,57.89431381,36.23784637,-0.32442,0.01382,-8.827922388,0.376061548,-4.22593042,9.203983936,0.970149885,1.03076856,12.61823848,2.474060488,1.588353911,1.708166779,13.30228003,14.22724403,-998.702239,-998.382013,-998.69385,8.713797776,-0.228276435,4.471037105,4.242760671,2.01306964,0.496753803,31.5
00000982_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,68.88910675,50.16607285,-0.35091,-0.05085,-9.548752374,-1.38369969,-5.466226032,8.165052684,1.82972653,0.546529759,11.03059353,1.753230502,1.678077395,1.675022403,13.39200351,14.19409965,-1209.227629,-1208.885315,-1209.278887,9.31484318,1.394801941,3.960020619,5.35482256,3.620451433,0.276208649,37.9
00000983_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Br)cc3)[C]N21,60.69908142,37.44314575,-0.30837,0.01741,-8.391179418,0.473750474,-3.958714472,8.864929892,0.883899843,1.131349902,12.94800854,2.910803458,1.582944007,1.693867906,13.29687012,14.21294515,-3373.805343,-3373.501225,-3373.794853,8.275476545,-0.285447586,4.280462066,3.99501448,1.864301149,0.536394027,39
00000984_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C#N)cc3)[C]N21,60.17102814,38.7812767,-0.32477,-0.00705,-8.837446378,-0.19184037,-4.514643374,8.645606008,1.178749342,0.848356783,12.02017584,2.464536498,1.608310407,1.706500173,13.32223652,14.22557742,-892.430808,-892.111093,-892.442126,8.699892751,0.307978625,4.195957063,4.503935688,2.417259803,0.413691569,35.3
00000985_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,50.78574371,172.2019958,-0.29965,0.03222,-8.15389601,0.876751308,-3.638572351,9.030647318,0.733015491,1.364227649,13.71153097,3.148086866,1.696887512,1.816085239,13.41081363,14.33516248,-957.458101,-957.166694,-957.411267,7.92959244,-1.274418708,4.602005574,3.327586866,1.203044431,0.831224495,35.3
00000986_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,41.22856522,62.41284561,-0.32637,0.00883,-8.880984618,0.240276662,-4.320353978,9.12126128,1.023184071,0.977341251,12.44306954,2.420998258,1.62707664,1.715652661,13.34100275,14.23472991,-1137.294624,-1136.9746,-1137.263301,8.708301074,-0.852342682,4.780321878,3.927979196,1.613805614,0.619653316,35.3
00000987_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Cl)cc3)[C]N21,60.23442841,37.50159073,-0.3079,0.02028,-8.37839006,0.551847192,-3.913271434,8.930237252,0.857406857,1.166307444,13.06262176,2.923592816,1.585425275,1.697391034,13.29935139,14.21646828,-1259.801015,-1259.497165,-1259.766248,8.26818389,-0.946058744,4.607121317,3.661062573,1.454637098,0.687456687,35.3
00000988_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(F)cc3)[C]N21,58.17573929,36.94766617,-0.30931,0.02609,-8.416758134,0.709945426,-3.853406354,9.12670356,0.813477749,1.229289924,13.26911867,2.885224742,1.582823414,1.70178254,13.29674953,14.22085979,-899.446653,-899.140746,-899.409492,8.32415774,-1.011202835,4.667680288,3.656477452,1.432170429,0.698240922,36.3
00000989_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(O)cc3)[C]N21,68.48389435,44.57377625,-0.29021,0.03623,-7.897020394,0.985869022,-3.455575686,8.882889416,0.672135088,1.487796155,14.11666768,3.404962482,1.586636482,1.735684741,13.3005626,14.25476199,-875.422732,-875.135174,-875.392533,7.824855761,-0.821757069,4.323306415,3.501549346,1.417994314,0.705221446,35.3
00000990_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,66.98028564,47.18308258,-0.33474,-0.0315,-9.108744036,-0.8571591,-4.982951568,8.251584936,1.504547703,0.664651575,11.4178725,2.19323884,1.632010477,1.696660435,13.34593659,14.21573768,-1004.714533,-1004.386675,-1004.745383,8.921475181,0.83947169,4.041001746,4.880473436,2.947167863,0.339308803,34.5
00000991_LB-C,CC(C)[C@@H]1C[C@@H](C#N)C2=NN(c3ccccc3)[C]N21,61.00233459,40.14656448,-0.30947,0.02692,-8.421111958,0.732530888,-3.844290535,9.153642846,0.807250729,1.238772496,13.30020861,2.880870918,1.580202852,1.732492089,13.29412897,14.25156933,-800.191523,-799.88656,-800.143437,8.298470178,-1.30848738,4.803478779,3.494991399,1.271470682,0.786490805,34.3
00000992_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(C(C)C)N=C12,55.35964966,95.76372528,-0.3027,0.08015,-8.23689078,2.18099371,-3.027948535,10.41788449,0.440035227,2.27254533,16.68957812,3.065092096,1.671581588,2.999356986,13.3855077,15.51843423,-752.13587,-751.839344,-752.062384,8.068887596,-1.99965694,5.034272268,3.034615328,0.9146198,1.093350483,31.6
00000993_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(C)N=C12,-35.38261795,164.1600647,-0.30367,0.07798,-8.263285838,2.121944972,-3.070670433,10.38523081,0.4539628,2.202823669,16.46098586,3.038697038,1.613525921,2.969805061,13.32745204,15.48888231,-673.496029,-673.195916,-673.423191,8.166494888,-1.982023953,5.074259421,3.092235467,0.942198594,1.06134737,31.3
00000994_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(C3CCCCC3)N=C12,68.33634186,84.87409973,-0.30056,0.08446,-8.178658384,2.298274844,-2.94019177,10.47693323,0.412560024,2.423889718,17.18578197,3.123324492,1.749308245,3.007016549,13.46323436,15.52609379,-868.880059,-868.588821,-868.795549,7.924993713,-2.299635414,5.112314564,2.81267915,0.773736035,1.292430435,41.2
00000995_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(Cc3ccccc3)N=C12,74.75970459,143.0688019,-0.307,0.05267,-8.3538998,1.433224438,-3.460337681,9.787124238,0.611718855,1.634737906,14.59843685,2.948083076,1.710543899,2.848798211,13.42447001,15.36787546,-904.545854,-904.247994,-904.495828,8.105187604,-1.361277496,4.73323255,3.371955054,1.201090456,0.83257676,37.8
00000996_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(Cc3ccccn3)N=C12,74.09583282,143.1803894,-0.30946,0.03584,-8.420839844,0.975256576,-3.722791634,9.39609642,0.737496559,1.35593853,13.68435392,2.881143032,1.703129412,2.812197702,13.41705553,15.33127495,-920.587439,-920.285648,-920.552485,8.212155617,-0.951147276,4.581651446,3.630504171,1.438407165,0.695213445,32.8
00000997_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N([C@H](C)C3CCCCC3)N=C12,77.72385406,78.44004822,-0.30175,0.08072,-8.21103995,2.196504208,-3.007267871,10.40754416,0.43447618,2.301622154,16.78491057,3.090942926,1.776648053,2.987786267,13.49057417,15.50686351,-947.505012,-947.212585,-947.432566,7.957348068,-1.971357084,4.964352576,2.992995492,0.90223467,1.108359093,37.6
00000998_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,87.39952087,100.5017014,-0.28319,0.01907,-7.705996366,0.518921398,-3.593537484,8.224917764,0.785023755,1.273846803,13.41520466,3.59598651,1.784425031,1.924863073,13.49835115,14.44394032,-1097.502393,-1097.224079,-1097.488167,7.57331358,-0.387109376,3.980211478,3.593102102,1.6218212,0.616590781,42
00000999_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N([C@H](C)c3ccccc3)N=C12,86.87418365,114.133934,-0.30391,0.05531,-8.269816574,1.505062534,-3.38237702,9.774879108,0.585197739,1.708824101,14.84133886,3.032166302,1.733387621,2.976944629,13.44731374,15.49602187,-943.86554,-943.57047,-943.813701,8.029267798,-1.410611765,4.719939781,3.309328017,1.16014742,0.861959422,33
00001000_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,37.15671539,168.0489655,-0.31486,0.01927,-8.567781404,0.524363678,-4.021708863,9.092145082,0.88945689,1.124281582,12.92483407,2.734201472,1.696901579,2.689372799,13.41082769,15.20845004,-2244.051804,-2243.747338,-2244.038407,8.284946112,-0.364551126,4.324748619,3.960197493,1.813187952,0.551514805,35.6
00001001_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,36.15917969,165.2820282,-0.32286,0.02238,-8.785472604,0.608991132,-4.088240736,9.394463736,0.889551165,1.124162431,12.92444341,2.516510272,1.691129855,2.4844892,13.40505597,15.00356645,-1361.462971,-1361.149666,-1361.443885,8.525467677,-0.51935678,4.522412229,4.003055448,1.77167097,0.564438892,39.1
00001002_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3c(F)cccc3F)N=C12,36.9033432,166.0774689,-0.31122,0.03537,-8.468731908,0.962467218,-3.753132345,9.431199126,0.746776853,1.339088104,13.62910743,2.833250968,1.686330027,1.772461348,13.40025614,14.29153859,-1063.728775,-1063.404995,-1063.696513,8.810507092,-0.877894187,4.844200639,3.966306453,1.623754676,0.615856579,39.5
00001003_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-102.2405548,82.435112,-0.28894,0.04154,-7.862461916,1.130361556,-3.36605018,8.992823472,0.629963095,1.587394576,14.44321509,3.43952096,1.859003852,2.013814148,13.57292997,14.53289139,-1179.769198,-1179.492245,-1179.738405,7.536278864,-0.83792064,4.187099752,3.349179112,1.339471399,0.74656316,40.7
00001004_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,41.30134201,156.7966614,-0.32554,0.01037,-8.858399156,0.282182218,-4.288108469,9.140581374,1.005837238,0.994196638,12.4983323,2.44358372,1.749102439,1.813921795,13.46302855,14.33299904,-1539.439956,-1539.123356,-1539.436354,8.61512924,-0.098015463,4.356572351,4.258556889,2.081373303,0.480452016,38.8
00001005_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,37.86605072,167.7302856,-0.31291,0.02143,-8.514719174,0.583140302,-3.965789436,9.097859476,0.864350889,1.15693755,13.03190125,2.787263702,1.693068587,1.812755963,13.4069947,14.33183321,-1784.453291,-1784.148903,-1784.4401,8.282823623,-0.358945577,4.3208846,3.961939023,1.81640593,0.550537731,37.2
00001006_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,37.01339722,166.0075836,-0.3108,0.02506,-8.45730312,0.681917684,-3.887692718,9.139220804,0.826884206,1.209359174,13.20377291,2.844679756,1.692415583,1.795553698,13.4063417,14.31463094,-1162.984194,-1162.678001,-1162.96556,8.3319402,-0.507057228,4.419498714,3.912441486,1.731779934,0.577440574,36.6
00001007_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc(F)cc(F)c3)N=C12,38.15432739,166.5368958,-0.31242,0.02512,-8.501385588,0.683550368,-3.90891761,9.184935956,0.831776996,1.202245319,13.18044913,2.800597288,1.691215883,1.809593754,13.405142,14.328671,-1063.742612,-1063.435987,-1063.723933,8.343695525,-0.508281741,4.425988633,3.917706892,1.733898183,0.576735134,40.4
00001008_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,41.11923599,167.2561798,-0.33581,-0.04537,-9.137860234,-1.234581218,-5.186220726,7.903279016,1.701628233,0.587672431,11.16548556,2.164122642,1.761785716,2.233086496,13.47571183,14.75216374,-1274.27164,-1273.947572,-1274.317835,8.818343975,1.257030623,3.780656676,5.037687299,3.356334031,0.297944123,39
00001009_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(Br)cc3)N=C12,38.95653915,168.488678,-0.29811,0.02899,-8.111990454,0.788858486,-3.661565984,8.90084894,0.753134086,1.327784812,13.592048,3.189992422,1.691099747,1.799634965,13.40502586,14.31871221,-3438.845394,-3438.553108,-3438.806214,7.95351126,-1.066142652,4.509826956,3.443684304,1.3147912,0.760577041,40.7
00001010_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(C#N)cc3)N=C12,39.46420288,167.2534637,-0.31356,0.00156,-8.532406584,0.042449784,-4.2449784,8.574856368,1.050737228,0.951712734,12.35904285,2.769576292,1.707458225,1.812055958,13.42138434,14.3311332,-957.473581,-957.166533,-957.476872,8.355205947,0.089552717,4.132826615,4.222379332,2.156936267,0.46362056,36.5
00001011_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,98.66712952,90.47875977,-0.28947,0.04283,-7.876883958,1.165464262,-3.355709848,9.04234822,0.622669483,1.605988453,14.50417773,3.425098918,1.780073618,1.897015116,13.49399973,14.41609236,-1022.500095,-1022.219772,-1022.466272,7.627981282,-0.920371182,4.274176232,3.35380505,1.315810077,0.7599881,36.3
00001012_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,38.7748642,165.6066437,-0.31422,0.01863,-8.550366108,0.506948382,-4.021708863,9.05731449,0.892877364,1.119974635,12.91071313,2.751616768,1.722814986,1.818039667,13.4367411,14.33711691,-1202.337594,-1202.031074,-1202.299053,8.340838328,-1.048754567,4.694796448,3.64604188,1.41578251,0.706323177,36.4
00001013_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(Cl)cc3)N=C12,38.85707855,167.550293,-0.29812,0.02988,-8.112262568,0.813076632,-3.649592968,8.9253392,0.746163733,1.340188427,13.632715,3.189720308,1.690873098,1.801046714,13.40479921,14.32012396,-1324.843658,-1324.551054,-1324.802435,7.962164486,-1.121735542,4.541950014,3.420214472,1.287758231,0.776543279,40.1
00001014_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(F)cc3)N=C12,38.92151642,167.2280884,-0.2982,0.03782,-8.11443948,1.029135148,-3.542652166,9.143574628,0.686295288,1.45709874,14.01602189,3.187543396,1.688184057,1.805031468,13.40211017,14.32410871,-964.487304,-964.194027,-964.443187,7.980477758,-1.200485334,4.590481546,3.389996212,1.251728626,0.798895207,40.2
00001015_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(O)cc3)N=C12,39.83734131,168.3872375,-0.28048,0.04755,-7.632253472,1.29390207,-3.169175701,8.926155542,0.562598006,1.777468083,15.0663978,3.669729404,1.691802878,1.824582743,13.40572899,14.34365999,-940.464579,-940.187977,-940.413175,7.526727663,-1.398774806,4.462751234,3.063976429,1.051812107,0.95074015,36.3
00001016_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,40.57608032,167.3734436,-0.32217,-0.02518,-8.766696738,-0.685183052,-4.725939895,8.081513686,1.381827017,0.723679584,11.61140412,2.535286138,1.727594983,1.798010855,13.4415211,14.3170881,-1069.756353,-1069.442531,-1069.781252,8.539535971,0.677536649,3.930999661,4.60853631,2.701425687,0.370174906,40.3
00001017_LB-C,CC(C)[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccccc3)N=C12,39.29442596,168.5414124,-0.29762,0.0396,-8.098656868,1.07757144,-3.510542714,9.176228308,0.671512834,1.489174815,14.12118781,3.203326008,1.687335594,1.834079043,13.40126171,14.35315629,-865.230364,-864.938703,-865.174681,7.936504135,-1.515212386,4.725858261,3.210645875,1.090621678,0.916908237,40.7
00001018_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(C(C)C)N=C12,-35.94099808,166.4677887,-0.30281,0.08252,-8.239884034,2.245484728,-2.997199653,10.48536876,0.428368614,2.334438071,16.89250217,3.062098842,1.642757055,3.002239566,13.35668317,15.52131681,-712.816905,-712.519414,-712.740908,8.095146597,-2.067984766,5.081565682,3.013580916,0.893589742,1.119081781,30.5
00001019_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(C)N=C12,-58.02711105,142.1889801,-0.30372,0.08252,-8.264646408,2.245484728,-3.00958084,10.51013114,0.430897422,2.320737948,16.84758439,3.037336468,1.573210074,2.958614081,13.28713619,15.47769133,-634.176959,-633.876854,-634.09982,8.166277197,-2.099060185,5.132668691,3.033608506,0.896490805,1.115460409,33.8
00001020_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(C3CCCCC3)N=C12,61.98342514,92.77205658,-0.30091,0.08241,-8.188182374,2.242491474,-2.97284545,10.43067385,0.423645212,2.360465719,16.97783747,3.113800502,1.707591023,3.016452186,13.42151714,15.53552943,-829.560676,-829.267573,-829.485864,7.975742974,-2.035739257,5.005741115,2.970001859,0.881079428,1.134971454,36.5
00001021_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(Cc3ccccc3)N=C12,50.36329651,176.3430634,-0.3072,0.05353,-8.35934208,1.456626242,-3.451357919,9.815968322,0.606759878,1.648098426,14.6422412,2.942640796,1.68417159,2.868037893,13.39809771,15.38711514,-865.228419,-864.928714,-865.177202,8.155392637,-1.393686274,4.774539455,3.380853182,1.196991704,0.835427678,32.9
00001022_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(Cc3ccccn3)N=C12,51.49582672,177.4148102,-0.30902,0.03596,-8.408866828,0.978521944,-3.715172442,9.387388772,0.735162174,1.360244087,13.6984703,2.893116048,1.676389989,2.813245406,13.3903161,15.33232265,-881.26777,-880.966517,-881.232537,8.197515884,-0.958739256,4.57812757,3.619388314,1.430712837,0.69895228,35
00001023_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N([C@H](C)C3CCCCC3)N=C12,68.22955322,83.70388794,-0.30167,0.08119,-8.208863038,2.209293566,-2.999784736,10.4181566,0.431876233,2.315478193,16.83033955,3.093119838,1.757420298,3.027997509,13.47134641,15.54707475,-908.195882,-907.902006,-908.122866,7.996777386,-1.986867582,4.991822484,3.004954902,0.904454635,1.105638649,31.8
00001024_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-61.86247253,37.59801865,-0.28489,0.01817,-7.752255746,0.494431138,-3.628912304,8.246686884,0.798442132,1.252438919,13.3450159,3.54972713,1.76322812,1.926698792,13.47715423,14.44577604,-1058.182636,-1057.902056,-1058.168817,7.634974612,-0.376034337,4.005504474,3.629470138,1.644368839,0.608136068,31.6
00001025_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N([C@H](C)c3ccccc3)N=C12,74.79364014,146.9315338,-0.30447,0.05539,-8.285054958,1.507239446,-3.388907756,9.792294404,0.586414956,1.705277108,14.82970954,3.016927918,1.708813732,2.968276384,13.42273985,15.48735363,-904.54635,-904.249944,-904.494256,8.065622228,-1.417550672,4.74158645,3.324035778,1.165138923,0.858266753,31.9
00001026_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,3.906909466,170.9104614,-0.31526,0.01984,-8.578665964,0.539874176,-4.019395894,9.11854014,0.885862381,1.128843511,12.93979099,2.723316912,1.669750953,2.683431447,13.38367707,15.20250869,-2204.732936,-2204.427163,-2204.71868,8.320511412,-0.387925718,4.354218565,3.966292847,1.806464089,0.553567605,34.4
00001027_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-5.289793015,119.7901077,-0.32451,0.02326,-8.830371414,0.632937164,-4.098717125,9.463308578,0.887611449,1.126619087,12.9324979,2.471611462,1.663513215,2.490649258,13.37743933,15.0097265,-1322.145571,-1321.828447,-1322.125198,8.629388014,-0.554377852,4.591882933,4.037505081,1.775028623,0.563371197,30.2
00001028_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3c(F)cccc3F)N=C12,6.87590456,170.5736389,-0.31206,0.03687,-8.491589484,1.003284318,-3.744152583,9.494873802,0.738223533,1.354603254,13.67997603,2.810393392,1.658010116,2.77207826,13.37193623,15.29115551,-1024.412621,-1024.10798,-1024.37828,8.289708107,-0.934466687,4.612087397,3.67762071,1.46624434,0.682014568,31.7
00001029_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,91.44005585,71.0259552,-0.28843,0.04222,-7.848584102,1.148865308,-3.349859397,8.99744941,0.623596614,1.603600752,14.49634932,3.453398774,1.840508146,2.003616899,13.55443426,14.52269414,-1140.450662,-1140.173974,-1140.419007,7.529067843,-0.861376867,4.195222355,3.333845488,1.324664678,0.754908028,38.4
00001030_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,35.20181274,155.0587769,-0.32544,0.01024,-8.855678016,0.278644736,-4.28851664,9.134322752,1.006718039,0.993326792,12.49548038,2.44630486,1.725263701,1.793061524,13.43918982,14.31213877,-1500.121711,-1499.804972,-1500.118027,8.618911625,-0.100246798,4.359579211,4.259332414,2.080695376,0.480608556,41.3
00001031_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,5.353773117,171.6439819,-0.31354,0.02103,-8.531862356,0.572255742,-3.979803307,9.104118098,0.869871974,1.149594457,13.00782588,2.77012052,1.665838519,1.800701544,13.37976463,14.31977879,-1745.136476,-1744.8146,-1745.123417,8.758696586,-0.355353673,4.557025129,4.201671457,1.937014009,0.516258527,37.1
00001032_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,5.360359192,169.9869385,-0.31065,0.02546,-8.45322141,0.692802244,-3.880209583,9.146023654,0.823091377,1.214931936,13.22204399,2.848761466,1.665153577,1.774168067,13.37907969,14.29324531,-1123.664491,-1123.358127,-1123.645162,8.33659335,-0.525969151,4.43128125,3.9053121,1.720886323,0.581095908,39.2
00001033_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3cc(F)cc(F)c3)N=C12,6.25814724,170.9380188,-0.31269,0.02531,-8.508732666,0.688720534,-3.910006066,9.1974532,0.83110765,1.203213566,13.18362367,2.79325021,1.663733085,1.793915675,13.3776592,14.31299292,-1024.425728,-1024.118437,-1024.406384,8.361818317,-0.526377322,4.444097819,3.917720498,1.726844741,0.579090856,36.6
00001034_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,5.151592731,164.1065826,-0.33655,-0.04514,-9.15799667,-1.228322596,-5.193159633,7.929674074,1.700505388,0.588060471,11.1667578,2.143986206,1.738571877,2.216593392,13.45249799,14.73567064,-1234.953323,-1234.627645,-1234.999145,8.862154329,1.246880771,3.807636779,5.05451755,3.354856194,0.29807537,37.7
00001035_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3ccc(Br)cc3)N=C12,6.056734085,172.5735626,-0.29722,0.03009,-8.087772308,0.818791026,-3.634490641,8.906563334,0.741561123,1.348506507,13.65998699,3.214210568,1.663224293,1.78101121,13.37715041,14.30008846,-3399.527468,-3399.235783,-3399.487172,7.937157209,-1.096510574,4.516833892,3.420323317,1.295001308,0.772199992,35.4
00001036_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3ccc(C#N)cc3)N=C12,5.889225006,173.0570068,-0.31289,0.00242,-8.514174946,0.065851588,-4.224161679,8.580026534,1.039830228,0.961695451,12.39177259,2.78780793,1.680769366,1.794017097,13.39469548,14.31309434,-918.154576,-917.847866,-918.156721,8.346008494,0.058368453,4.143820021,4.202188473,2.130689542,0.469331632,35.3
00001037_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,92.64562988,105.9388962,-0.2891,0.04314,-7.86681574,1.173899796,-3.346457972,9.040715536,0.619352579,1.614589225,14.53237657,3.435167136,1.757856806,1.879523709,13.47178292,14.39860095,-983.181474,-982.901235,-983.147125,7.625695525,-0.934684379,4.280189952,3.345505573,1.307466218,0.764838117,38.9
00001038_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,17.879076,169.3033447,-0.31349,0.01934,-8.530501786,0.526268476,-4.002116655,9.056770262,0.884252181,1.130899104,12.94653054,2.77148109,1.697068774,1.800920924,13.41099489,14.31999817,-1163.017981,-1162.711818,-1162.978786,8.331123858,-1.066550823,4.698837341,3.632286518,1.40391169,0.712295515,35.3
00001039_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3ccc(Cl)cc3)N=C12,7.233836174,173.2257996,-0.29738,0.03057,-8.092126132,0.831852498,-3.630136817,8.92397863,0.738341824,1.354386232,13.67926449,3.209856744,1.66316712,1.782339779,13.37709323,14.30141702,-1285.525873,-1285.233692,-1285.4837,7.950654063,-1.147586372,4.549120218,3.401533846,1.271721998,0.78633538,36.4
00001040_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3ccc(F)cc3)N=C12,6.104942799,172.4119873,-0.29687,0.03957,-8.078248318,1.076755098,-3.50074661,9.155003416,0.669318528,1.494056951,14.13719458,3.223734558,1.659861006,1.789131521,13.37378712,14.30820877,-925.167613,-924.87527,-925.122216,7.95506231,-1.235315926,4.595189118,3.359873192,1.228322445,0.814118478,35.3
00001041_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3ccc(O)cc3)N=C12,10.66089249,169.916626,-0.27998,0.0479,-7.618647772,1.30342606,-3.157610856,8.922073832,0.558754977,1.789693231,15.10647966,3.683335104,1.664386697,1.804921723,13.37831281,14.32399897,-901.14588,-900.869499,-901.093678,7.520713943,-1.420489503,4.470601723,3.05011222,1.040484607,0.961090624,38.8
00001042_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,4.781944752,164.0939789,-0.32163,-0.02453,-8.752002582,-0.667495642,-4.709749112,8.08450694,1.371867008,0.728933631,11.62863025,2.549980294,1.702274459,1.783809,13.41620057,14.30288625,-1030.4375,-1030.12375,-1030.461524,8.53757675,0.653726674,3.941925038,4.595651712,2.678896028,0.373288097,35.3
00001043_LB-C,CC(C)[C@@H]1C[C@@H](C(C)C)N2[C]N(c3ccccc3)N=C12,6.03323555,173.1879272,-0.29698,0.04011,-8.081241572,1.091449254,-3.494896159,9.172690826,0.665796951,1.501959417,14.16310392,3.220741304,1.658134706,1.818307126,13.37206082,14.33738437,-825.913043,-825.621646,-825.878861,7.929320326,-0.930140075,4.4297302,3.499590125,1.382378891,0.723390675,34.2
00001044_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C(C)C)[C]N21,-64.50332642,129.6105347,-0.3125,0.06881,-8.5035625,1.872416434,-3.315573033,10.37597893,0.529734332,1.887738702,15.42793552,2.798420376,1.576518858,2.748074368,13.29044497,15.26715161,-931.969093,-931.661413,-931.906407,8.372403552,-1.70577382,5.039088686,3.333314866,1.102479901,0.907046014,34
00001045_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C)[C]N21,-96.67435455,120.8770676,-0.31585,0.06704,-8.59472069,1.824252256,-3.385234217,10.41897295,0.549949153,1.818349921,15.20043465,2.707262186,1.507817038,1.682558442,13.22174315,14.20163569,-853.328142,-852.983062,-853.264785,9.390109912,-1.72403267,5.557071291,3.833038621,1.321935989,0.75646628,30.3
00001046_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C3CCCCC3)[C]N21,-45.17447662,170.2843933,-0.30967,0.06709,-8.426554238,1.825612826,-3.300470706,10.25216706,0.531258748,1.882321945,15.41017592,2.875428638,1.650603198,2.754056905,13.36452931,15.27313415,-1048.712162,-1048.410455,-1048.652225,8.20986986,-1.630969682,4.920419771,3.289450089,1.099548656,0.909464074,46.1
00001047_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccc3)[C]N21,10.66689301,107.2838058,-0.31862,0.05025,-8.670096268,1.36737285,-3.651361709,10.03746912,0.664133666,1.505720988,14.17543676,2.631886608,1.627565544,2.613219817,13.34149166,15.13229706,-1084.380918,-1084.067865,-1084.332846,8.518610404,-1.308106421,4.913358413,3.605251992,1.322704435,0.756026799,29
00001048_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccn3)[C]N21,37.00897217,62.29510498,-0.32122,0.03131,-8.740845908,0.851988934,-3.944428487,9.592834842,0.810944645,1.23312979,13.28170821,2.561136968,1.621331688,1.717288609,13.3352578,14.23636585,-1100.420775,-1100.080036,-1100.389789,9.271985225,-0.84317244,5.057578832,4.214406392,1.755901571,0.569508005,30.5
00001049_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN([C@H](C)C3CCCCC3)[C]N21,62.14884567,99.58108521,-0.3141,0.06682,-8.54710074,1.818265748,-3.364417496,10.36536649,0.546015672,1.831449264,15.24338269,2.754882136,1.708554706,2.75317601,13.42248082,15.27225326,-1127.340604,-1127.032551,-1127.281534,8.382553404,-1.607377398,4.994965401,3.387588003,1.148731929,0.87052512,28
00001050_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,0.503577769,62.67120361,-0.28889,0.01426,-7.861101346,0.388034564,-3.736533391,8.24913591,0.846251167,1.18168227,13.11303029,3.44088153,1.717128715,1.879979092,13.43105483,14.39905634,-1277.336431,-1277.051699,-1277.326806,7.747956345,-0.261909725,4.004933035,3.74302331,1.749120819,0.571715795,36
00001051_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN([C@H](C)c3ccccc3)[C]N21,-7.046867371,115.7029724,-0.3167,0.05412,-8.61785038,1.472680968,-3.572584706,10.09053135,0.632442487,1.581171443,14.42281168,2.684132496,1.6556104,2.644431888,13.36953651,15.16350913,-1123.699831,-1123.39035,-1123.648716,8.421411283,-1.390910711,4.906160997,3.515250286,1.259333375,0.794070911,34.8
00001052_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,44.12459183,57.56611252,-0.3255,0.0149,-8.8573107,0.40544986,-4.22593042,9.26276056,0.963993822,1.037351046,12.63982009,2.444672176,1.614614184,2.420390169,13.3285403,14.93946742,-2423.88426,-2423.567669,-2423.874048,8.614884337,-0.277882817,4.446383577,4.16850076,1.953992305,0.511772742,39.1
00001053_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,69.84111786,-4.991809368,-0.33378,0.01716,-9.082621092,0.466947624,-4.307836734,9.549568716,0.971638504,1.029189349,12.61306082,2.219361784,1.607124688,2.243964013,13.3210508,14.76304126,-1541.294582,-1540.967921,-1541.279877,8.888903135,-0.400143637,4.644523386,4.244379749,1.939355016,0.515635349,38.6
00001054_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)cccc3F)[C]N21,43.17369461,60.40645599,-0.32337,0.03066,-8.799350418,0.834301524,-3.982524447,9.633651942,0.823182167,1.214797939,13.22160466,2.502632458,1.600543161,1.684927658,13.31446928,14.2040049,-1243.56342,-1243.2244,-1243.534954,9.225208828,-0.774599712,4.99990427,4.225304558,1.785354043,0.560112995,29.7
00001055_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,96.71990204,92.73907471,-0.29954,0.03772,-8.150902756,1.026414008,-3.562244374,9.177316764,0.691355943,1.446432926,13.98105252,3.15108012,1.803221033,1.947275141,13.51714715,14.46635239,-1359.6006,-1359.312227,-1359.553996,7.847033052,-1.268160086,4.557596569,3.289436483,1.187072201,0.842408743,39
00001056_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,50.39190674,67.07294464,-0.33521,0.00304,-9.121533394,0.082722656,-4.519405369,9.20425605,1.109542411,0.901272444,12.19366727,2.180449482,1.678073988,1.738826612,13.3920001,14.25790386,-1719.272269,-1718.944494,-1719.275094,8.919216635,0.076872205,4.421172215,4.49804442,2.288126612,0.437038752,33.8
00001057_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,43.83688736,57.67947769,-0.32171,0.01362,-8.754179494,0.370619268,-4.191780113,9.124798762,0.962816878,1.038619101,12.64397758,2.547803382,1.609953169,1.737214933,13.32387928,14.25629218,-1964.285462,-1963.958752,-1964.279073,8.890236494,-0.173853635,4.532045064,4.35819143,2.095503494,0.47721228,39.6
00001058_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,44.09832001,59.54692459,-0.31915,0.01643,-8.68451831,0.447083302,-4.118717504,9.131601612,0.928853152,1.076596444,12.76849164,2.617464566,1.609467403,1.710368073,13.32339352,14.22944532,-1342.815873,-1342.499774,-1342.804752,8.601496329,-0.302617979,4.452057154,4.149439175,1.933695466,0.517144513,39.2
00001059_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)cc(F)c3)[C]N21,43.97552872,59.55512619,-0.3214,0.01725,-8.74574396,0.46939665,-4.138173655,9.21514061,0.929149208,1.076253406,12.76736694,2.556238916,1.607615776,1.731495946,13.32154189,14.25057319,-1243.574824,-1243.257624,-1243.562766,8.63145608,-0.328115061,4.479785571,4.151670509,1.923793868,0.51980621,39.3
00001060_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,43.70799255,63.83028412,-0.34689,-0.04895,-9.439362546,-1.33199803,-5.385680288,8.107364516,1.788839771,0.55902156,11.07154965,1.86262033,1.693502379,2.020061719,13.40742849,14.53913897,-1454.10146,-1453.764184,-1454.150781,9.177752146,1.342093459,3.917829344,5.259922803,3.530882214,0.283215338,37.9
00001061_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Br)cc3)[C]N21,41.79718399,61.18200684,-0.30496,0.02106,-8.298388544,0.573072084,-3.86265823,8.871460628,0.840905981,1.189193587,13.1376572,3.003594332,1.607105661,1.718225181,13.32103178,14.23730243,-3618.680122,-3618.379511,-3618.644953,8.180046165,-0.956997727,4.568521946,3.611524219,1.427497486,0.700526628,34.1
00001062_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C#N)cc3)[C]N21,42.15272141,62.489254,-0.32204,-0.00512,-8.763159256,-0.139322368,-4.451240812,8.623836888,1.148766206,0.870499145,12.09277268,2.53882362,1.627721698,1.729589731,13.34164781,14.24866698,-1137.306235,-1136.989256,-1137.315494,8.625442361,0.251950353,4.186746004,4.438696357,2.352904299,0.425006661,36.4
00001063_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,45.62659073,159.1916962,-0.29705,0.03383,-8.08314637,0.920561662,-3.581292354,9.003708032,0.712242938,1.404015325,13.84198045,3.218836506,1.713142207,1.831556334,13.42706832,14.35063358,-1202.333204,-1202.044329,-1202.307201,7.860693175,-0.707578034,4.284135605,3.57655757,1.492922404,0.669827177,36.4
00001064_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,48.8439064,65.81319427,-0.32291,0.01176,-8.786833174,0.320006064,-4.233413555,9.106839238,0.983974234,1.016286774,12.57075791,2.515149702,1.645686861,1.739197995,13.35961298,14.25827524,-1382.167907,-1381.851284,-1382.13391,8.615755102,-0.925105966,4.770430534,3.845324568,1.54980991,0.645240422,35.4
00001065_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Cl)cc3)[C]N21,41.81951523,61.15237427,-0.30502,0.02245,-8.300021228,0.61089593,-3.844562649,8.910917158,0.829356939,1.205753461,13.19195107,3.001961648,1.606433853,1.720778115,13.32035997,14.23985536,-1504.676678,-1504.375714,-1504.639419,8.18965179,-1.013869553,4.601760671,3.587891119,1.398699715,0.714949742,34
00001066_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(F)cc3)[C]N21,42.24751663,61.45334625,-0.30552,0.02965,-8.313626928,0.80681801,-3.753404459,9.120444938,0.77233321,1.294777936,13.48383032,2.988355948,1.603442705,1.727052462,13.31736882,14.24612971,-1144.320513,-1144.018337,-1144.280164,8.222632006,-1.097952779,4.660292392,3.562339614,1.361530829,0.734467394,31.4
00001067_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(O)cc3)[C]N21,40.58507538,63.79956818,-0.28697,0.03952,-7.808855458,1.075394528,-3.366730465,8.884249986,0.637919579,1.567595717,14.37830175,3.493127418,1.607024749,1.756964589,13.32095086,14.27604183,-1120.295582,-1120.01127,-1120.248364,7.736527557,-1.284867885,4.510697721,3.225829836,1.153477663,0.866943533,35.4
00001068_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,42.8353653,63.27017593,-0.33135,-0.02948,-9.01649739,-0.802192072,-4.909344731,8.214305318,1.46705441,0.681637977,11.4735648,2.285485486,1.650595373,1.720552087,13.36452149,14.23962933,-1249.588344,-1249.26383,-1249.61708,8.83048026,0.78194679,4.024266735,4.806213525,2.870049374,0.348426062,36.5
00001069_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccccc3)[C]N21,40.49236298,62.71492386,-0.30558,0.0322,-8.315259612,0.87620708,-3.719526266,9.191466692,0.752593471,1.328738607,13.59517515,2.986723264,1.601501802,1.758556351,13.31542792,14.2776336,-1045.062874,-1044.761772,-1045.011472,8.193406963,-1.398720383,4.796063673,3.39734329,1.203272331,0.831067061,35.4
00001070_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(C(C)C)N=C12,-56.4587059,37.28222275,-0.29735,0.03707,-8.09130979,1.008726598,-3.541291596,9.100036388,0.689049232,1.45127511,13.9969283,3.210673086,1.766232798,2.768121965,13.48015891,15.28719921,-1195.534363,-1195.246357,-1195.502878,7.837046468,-0.856750929,4.346898699,3.49014777,1.401128977,0.71371017,44.5
00001071_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(C)N=C12,-23.79628372,14.81060886,-0.30092,0.03726,-8.188454488,1.013896764,-3.587278862,9.202351252,0.699200089,1.430205767,13.9278495,3.113528388,1.717851807,2.670994859,13.43177792,15.1900721,-1116.895741,-1116.602601,-1116.863473,7.976749796,-0.878057455,4.427403626,3.54934617,1.422713999,0.702881957,41.2
00001072_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-75.55864716,16.31805229,-0.30106,0.03465,-8.192264084,0.94287501,-3.624694537,9.135139094,0.719113872,1.390600347,13.79799756,3.109718792,1.815708198,3.071017963,13.52963431,15.59009521,-1312.27097,-1311.979686,-1312.241737,7.926245438,-0.795470856,4.360858147,3.565387291,1.45750975,0.686101757,30.1
00001073_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-71.50447845,-9.487891197,-0.3012,0.03465,-8.19607368,0.94287501,-3.626599335,9.13894869,0.719569788,1.38971927,13.79510883,3.105909196,1.794634018,2.63112781,13.50856013,15.15020506,-1347.947579,-1347.657986,-1347.918662,7.88023096,-0.786872054,4.333551507,3.546679453,1.451342522,0.689017227,46.2
00001074_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-86.60827637,-23.62787437,-0.3085,0.03234,-8.3947169,0.880016676,-3.757350112,9.274733576,0.761082771,1.313917537,13.54658219,2.907265976,1.789495356,2.843802265,13.50342147,15.36287951,-1363.987109,-1363.688317,-1363.960181,8.130548629,-0.732748579,4.431648604,3.698900025,1.543653685,0.647813697,31
00001075_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,-114.1986008,57.15535355,-0.30196,0.03416,-8.216754344,0.929541424,-3.64360646,9.146295768,0.725751078,1.377882899,13.75630162,3.085228532,1.854300266,3.006920119,13.56822638,15.52599736,-1390.907453,-1390.616615,-1390.874482,7.914109153,-0.897187069,4.405648111,3.508461042,1.396990701,0.715824379,35.5
00001076_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-128.2909241,6.541706085,-0.28686,0.01676,-7.805862204,0.456063064,-3.67489957,8.261925268,0.817296599,1.223546019,13.25028647,3.496120672,1.857474805,1.985133761,13.57140092,14.50421101,-1540.901527,-1540.620479,-1540.890973,7.647709547,-0.287189116,3.967449331,3.680260216,1.706929834,0.585847163,51.5
00001077_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,-90.65684509,2.818627596,-0.30032,0.03739,-8.172127648,1.017434246,-3.577346701,9.189561894,0.696301389,1.436159709,13.94737033,3.129855228,1.814426963,2.762499515,13.52835308,15.28157676,-1387.265025,-1386.976605,-1387.233209,7.848311988,-0.865757902,4.357034945,3.491277043,1.398774114,0.714911715,43.1
00001078_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-86.55979156,-29.93154526,-0.31413,0.01921,-8.547917082,0.522730994,-4.012593044,9.070648076,0.887527705,1.126725391,12.93284644,2.754065794,1.77884567,1.835441209,13.49277178,14.35451845,-2687.451953,-2687.124152,-2687.425724,8.919924131,-0.713727811,4.816825971,4.10309816,1.747563086,0.572225408,33.6
00001079_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-86.84718323,-32.35568619,-0.32147,0.02347,-8.747648758,0.638651558,-4.0544986,9.386300316,0.875688948,1.141958,12.98278869,2.554334118,1.77831298,2.554245095,13.4922391,15.07332234,-1804.86323,-1804.552115,-1804.839449,8.465874711,-0.647114303,4.556494507,3.909380204,1.677084605,0.59627284,33
00001080_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-72.41883087,-38.2285881,-0.3061,0.03637,-8.32940954,0.989678618,-3.669865461,9.319088158,0.722598192,1.383894966,13.77601303,2.972573336,1.773253833,2.53908776,13.48717995,15.05816501,-1507.129034,-1506.834227,-1507.098209,8.0221112,-0.838791405,4.430451302,3.591659897,1.455835979,0.686890566,45.1
00001081_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-124.3137894,49.34510803,-0.2894,0.03528,-7.87497916,0.960018192,-3.457480484,8.834997352,0.676523762,1.47814468,14.08502396,3.427003716,1.920629491,2.051676217,13.63455561,14.57075346,-1623.170001,-1622.893629,-1623.133901,7.520469041,-0.98233154,4.25140029,3.26906875,1.256857713,0.795635011,54
00001082_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-84.53961182,-35.09246063,-0.31709,0.0124,-8.628462826,0.33742136,-4.145520733,8.965884186,0.958374087,1.043433888,12.65976354,2.67352005,1.826324891,2.112252124,13.54025101,14.63132937,-1982.839358,-1982.534501,-1982.83414,8.29558577,-0.141989085,4.218787427,4.076798342,1.969794047,0.507667287,53
00001083_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-73.58610535,-37.41279602,-0.3166,0.01718,-8.61512924,0.467491852,-4.073818694,9.082621092,0.913612854,1.094555528,12.82737302,2.686853636,1.782066032,2.336999007,13.49599215,14.85607625,-2227.85066,-2227.544606,-2227.843407,8.328157816,-0.197364284,4.26276105,4.065396766,1.938585188,0.515840112,54.7
00001084_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-87.1585083,-31.6108017,-0.30986,0.02416,-8.431724404,0.657427424,-3.88714849,9.089151828,0.831206457,1.203070538,13.18315473,2.870258472,1.777070463,1.866534192,13.49099658,14.38561144,-1606.384341,-1606.080439,-1606.36132,8.269598883,-0.626433639,4.448016261,3.821582622,1.64168619,0.609129812,35
00001085_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-72.52715302,-38.09825516,-0.31112,0.02533,-8.466010768,0.689264762,-3.888373003,9.15527553,0.82572308,1.211059767,13.20934854,2.835972108,1.778521705,2.395302389,13.49244782,14.91437963,-1507.142274,-1506.840483,-1507.123534,8.212155617,-0.509941636,4.361048627,3.851106991,1.700396662,0.588098073,47
00001086_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-72.72157288,-35.82016373,-0.32415,-0.04386,-8.82057531,-1.193492004,-5.007033657,7.627083306,1.6435107,0.608453599,11.23361954,2.481407566,1.835094794,1.878122075,13.54902091,14.39719932,-1717.671271,-1717.346317,-1717.716517,8.842453276,1.231207004,3.805623136,5.03683014,3.333180527,0.300013753,49.8
00001087_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-86.70342255,-28.40718842,-0.30072,0.02504,-8.183012208,0.681373456,-3.750819376,8.864385664,0.793548844,1.260161876,13.3703367,3.118970668,1.777454673,1.864589327,13.49138079,14.38366657,-3882.249054,-3881.955348,-3882.220066,7.992151448,-0.788804063,4.390477756,3.601673693,1.477294057,0.676913303,47.3
00001088_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,-87.07714081,-28.02414513,-0.31639,-0.00139,-8.609414846,-0.037823846,-4.323619346,8.571591,1.090444251,0.917057428,12.24542056,2.69256803,1.793654252,1.873996239,13.50758037,14.39307349,-1400.876567,-1400.567949,-1400.884175,8.397927845,0.207024331,4.095451757,4.302476088,2.259982731,0.442481257,47.2
00001089_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-110.4633942,25.35831642,-0.28865,0.03464,-7.85457061,0.942602896,-3.455983857,8.797173506,0.678844427,1.473091565,14.06845661,3.447412266,1.852259228,1.955228104,13.56618534,14.47430535,-1465.89697,-1465.618443,-1465.867402,7.579109608,-0.804586675,4.191848141,3.387261466,1.3685539,0.730698294,53.8
00001090_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-88.65254211,-28.16463661,-0.31331,0.01885,-8.525603734,0.51293489,-4.006334422,9.038538624,0.887904349,1.12624744,12.93127941,2.776379142,1.800588582,1.88606991,13.5145147,14.40514716,-1645.737724,-1645.433453,-1645.725911,8.279639889,-0.321448268,4.300544079,3.979095811,1.84083725,0.543231076,34.7
00001092_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-86.83334351,-28.36798286,-0.30081,0.03314,-8.185461234,0.901785796,-3.641837719,9.08724703,0.729757974,1.370317331,13.73149684,3.116521642,1.777091059,1.869386197,13.49101717,14.38846344,-1407.889241,-1407.594791,-1407.863832,8.01239673,-0.691414463,4.351905596,3.660491134,1.539463006,0.649577155,47.3
00001093_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-86.74852753,-27.68679237,-0.28371,0.03921,-7.720146294,1.066958994,-3.32659365,8.787105288,0.629685485,1.588094412,14.4455096,3.581836582,1.780836526,1.88442007,13.49476264,14.40349732,-1383.866699,-1383.58818,-1383.833745,7.578891917,-0.896724476,4.237808196,3.34108372,1.317053523,0.759270586,47
00001094_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-72.88696289,-36.08449173,-0.31699,-0.02339,-8.625741686,-0.636474646,-4.631108166,7.98926704,1.342248465,0.745018546,11.68136691,2.67624119,1.807874997,2.142817691,13.52180111,14.66189494,-1513.1561,-1512.850661,-1513.17982,8.311422805,0.645454408,3.832984198,4.478438606,2.616292073,0.382220322,49.9
00001095_LB-C,CC(C)[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-73.90829468,-36.90267944,-0.2962,0.03448,-8.06001668,0.938249072,-3.560883804,8.998265752,0.704574293,1.419296744,13.89208273,3.241966196,1.774010061,1.894630464,13.48793618,14.41370771,-1308.630867,-1308.342094,-1308.602434,7.857917612,-0.773701736,4.315809674,3.542107938,1.453554442,0.687968728,50
00001096_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(C(C)C)N=C12,-125.7114029,-73.13827515,-0.31902,-0.01054,-8.680980828,-0.286808156,-4.483894492,8.394172672,1.197575425,0.835020475,11.97645088,2.621002048,1.86712362,2.52493629,13.58104974,15.04401354,-2519.927063,-2519.621074,-2519.944787,8.326389075,0.482294854,3.922047111,4.404341964,2.472972352,0.404371686,63.3
00001098_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(C3CCCCC3)N=C12,-142.1669769,-68.80841827,-0.33709,-0.00776,-9.172690826,-0.211160464,-4.691925645,8.961530362,1.228259313,0.814160324,11.90805794,2.12929205,1.907263755,2.198037593,13.62118987,14.71711484,-2636.676995,-2636.353748,-2636.69119,8.796003416,0.386265823,4.204868796,4.591134619,2.506441712,0.398971975,41.6
00001099_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(Cc3ccccc3)N=C12,-129.8845673,-77.07746887,-0.33471,-0.00928,-9.107927694,-0.252521792,-4.680224743,8.855405902,1.236787104,0.808546593,11.88965254,2.194055182,1.891476087,1.93060426,13.6054022,14.44968151,-2672.344486,-2672.013605,-2672.360924,9.003735243,0.447300993,4.278217125,4.725518118,2.609792915,0.383172164,35
00001101_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N([C@H](C)C3CCCCC3)N=C12,-165.4059448,-62.21118546,-0.33561,-0.00778,-9.132417954,-0.211704692,-4.672061323,8.920713262,1.223453572,0.817358356,11.91854314,2.169564922,1.938624715,2.229278315,13.65255083,14.74835556,-2715.300994,-2714.980235,-2715.316167,8.728301453,0.412878572,4.15771144,4.570590012,2.512234599,0.398051997,49.6
00001102_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-141.7660065,-81.57772827,-0.29358,-0.00873,-7.988722812,-0.237555522,-4.113139167,7.75116729,1.091313939,0.916326608,12.24302446,3.313260064,1.93710321,2.024473251,13.65102933,14.5435505,-2865.292546,-2865.004567,-2865.309119,7.836311761,0.450974532,3.692668614,4.143643146,2.324846922,0.430135847,65.4
00001103_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N([C@H](C)c3ccccc3)N=C12,-138.1295929,-78.64588165,-0.31443,-0.01705,-8.556080502,-0.46395437,-4.510017436,8.092126132,1.256793143,0.795675888,11.84745412,2.745902374,1.908638361,2.750111562,13.62256448,15.26918881,-2711.652584,-2711.349625,-2711.676413,8.243938533,0.648420451,3.797759041,4.446179492,2.602654863,0.384223054,31.8
00001104_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-124.0508499,-80.18986511,-0.34497,-0.01222,-9.387116658,-0.332523308,-4.859819983,9.05459335,1.30419166,0.766758468,11.7526443,1.914866218,1.876453246,2.086291623,13.59037936,14.60536887,-4011.846141,-4011.511983,-4011.866202,9.092907001,0.545887895,4.273509553,4.819397448,2.717507879,0.367984214,36.8
00001105_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,134.3216858,-40.63277435,-0.3397,-0.01262,-9.24371258,-0.343407868,-4.793560224,8.900304712,1.290867019,0.774673135,11.77859364,2.058270296,1.874795773,1.908683881,13.58872189,14.42776113,-3129.250107,-3128.896268,-3129.264182,9.628454565,0.383000455,4.622727055,5.00572751,2.710230088,0.368972363,60.6
00001106_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(F)cccc3F)N=C12,-125.2053833,-80.67562103,-0.32696,-0.01028,-8.897039344,-0.279733192,-4.588386268,8.617306152,1.221570185,0.818618539,11.92267482,2.404943532,1.873353508,1.903445253,13.58727962,14.4225225,-2831.521854,-2831.191601,-2831.539969,8.986646484,0.492934511,4.246855987,4.739790498,2.644970071,0.378076112,61.7
00001107_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-161.0498505,-57.22970581,-0.30079,-0.00737,-8.184917006,-0.200548018,-4.192732512,7.984368988,1.100838773,0.908398237,12.21703018,3.11706587,1.991205594,2.079681634,13.70513171,14.59875888,-2947.563496,-2947.276754,-2947.578486,7.802651259,0.407898886,3.697376186,4.105275072,2.279086921,0.438772208,66.7
00001108_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-127.3677139,-80.79525757,-0.33675,-0.01683,-9.16343895,-0.457967862,-4.810703406,8.705471088,1.329213952,0.752324333,11.70531996,2.138543926,1.910030837,1.93485884,13.62395695,14.45393609,-3307.230781,-3306.905537,-3307.255309,8.850344582,0.667441219,4.091451681,4.7588929,2.767607124,0.361322961,65.4
00001109_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-124.6023254,-79.77748871,-0.3202,-0.02125,-8.71309028,-0.57824225,-4.645666265,8.13484803,1.326528471,0.75384737,11.71031345,2.588892596,1.877208772,1.934556005,13.59113489,14.45363325,-3552.237646,-3551.927917,-3552.265813,8.428159711,0.766463504,3.830848103,4.597311607,2.758563305,0.362507541,38.6
00001110_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-125.2065277,-80.47638702,-0.31677,-0.02251,-8.619755178,-0.612528614,-4.616141896,8.007226564,1.330595921,0.751542962,11.70275812,2.682227698,1.877196084,1.927552087,13.5911222,14.44662933,-2930.76805,-2930.457778,-2930.7973,8.442935501,0.79593345,3.823501025,4.619434475,2.790528201,0.358355096,37.9
00001111_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-125.6132736,-79.80108643,-0.32518,-0.01462,-8.848603052,-0.397830668,-4.62321686,8.450772384,1.26462607,0.790747577,11.83129596,2.453379824,1.87754673,1.928512869,13.59147284,14.44759011,-2831.528361,-2831.210959,-2831.552047,8.636952783,0.64452922,3.996211781,4.640741002,2.694611575,0.371111001,63.4
00001112_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-125.4066086,-76.83783722,-0.34816,-0.04949,-9.473921024,-1.346692186,-5.410306605,8.127228838,1.800824004,0.55530135,11.05935242,1.828061852,1.915336033,2.073749622,13.62926215,14.59282687,-3042.061227,-3041.728404,-3042.113236,9.056579782,1.415237703,3.82067104,5.235908742,3.58768657,0.278731149,64.4
00001113_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(Br)cc3)N=C12,-125.6551437,-78.93028259,-0.30922,-0.01363,-8.414309108,-0.370891382,-4.392600245,8.043417726,1.199424024,0.833733509,11.97223138,2.887673768,1.875363837,1.923891885,13.58928995,14.44296913,-5206.632976,-5206.330824,-5206.655918,8.221978933,0.624283939,3.798847497,4.423131436,2.575003565,0.388348977,63.3
00001114_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(C#N)cc3)N=C12,-125.8524628,-78.94947815,-0.32413,-0.01442,-8.820031082,-0.392388388,-4.606209735,8.427642694,1.258784271,0.794417299,11.84332766,2.481951794,1.878532048,1.931961508,13.59245816,14.45103875,-2725.264744,-2724.948908,-2725.280861,8.59433973,0.438566134,4.077886798,4.516452932,2.501092857,0.399825219,62.4
00001115_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-163.6155701,-64.39463043,-0.30905,-0.00863,-8.40968317,-0.234834382,-4.322258776,8.174848788,1.142646269,0.87516148,12.1080588,2.892299706,1.936175655,1.987942494,13.65010177,14.50701974,-2790.296955,-2789.998962,-2790.313009,8.10880672,0.436851816,3.835977452,4.272829268,2.379715494,0.4202183,37.6
00001116_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-126.8124161,-80.25930023,-0.3219,-0.02208,-8.75934966,-0.600827712,-4.680088686,8.158521948,1.342352834,0.744960621,11.68117699,2.542633216,1.894455031,1.939547738,13.60838115,14.45862498,-2970.121939,-2969.810007,-2970.150866,8.488106425,0.787144168,3.850481129,4.637625296,2.792841683,0.358058248,37.2
00001117_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(Cl)cc3)N=C12,135.830719,-35.04531097,-0.30471,-0.01749,-8.291585694,-0.475927386,-4.38375654,7.815658308,1.229411564,0.813397262,11.90555614,3.010397182,1.876257828,1.931250158,13.59018394,14.4503274,-3092.627975,-3092.330449,-3092.653405,8.096098996,0.691985902,3.702056547,4.394042449,2.607686944,0.383481615,52.9
00001118_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(F)cc3)N=C12,135.8473053,-34.92085648,-0.30569,-0.01808,-8.318252866,-0.491982112,-4.405117489,7.826270754,1.239738613,0.806621646,11.88334133,2.98373001,1.876381579,1.933328931,13.59030769,14.45240618,-2732.271979,-2731.972935,-2732.297299,8.137405902,0.688992648,3.724206627,4.413199275,2.614829115,0.382434169,56.1
00001119_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(O)cc3)N=C12,-126.3106308,-78.13218689,-0.29941,-0.00896,-8.147365274,-0.243814144,-4.195589709,7.90355113,1.113611636,0.897979123,12.18286965,3.154617602,1.876201891,1.939781386,13.59012801,14.45885863,-2708.261476,-2707.967595,-2708.2776,7.996913443,0.438756614,3.779078415,4.217835028,2.353765968,0.424851074,37.5
00001120_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-125.5753098,-77.60785675,-0.3291,-0.02843,-8.95527174,-0.773620102,-4.864445921,8.181651638,1.446091521,0.691519164,11.50596167,2.346711136,1.885234453,1.928634405,13.59916057,14.44771165,-2837.539935,-2837.221453,-2837.566798,8.666341095,0.730979838,3.967680628,4.698660466,2.782155653,0.35943352,37.8
00001121_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccccc3)N=C12,-126.2903748,-78.38141632,-0.31902,-0.00948,-8.680980828,-0.257964072,-4.46947245,8.423016756,1.185809346,0.843305885,12.00361576,2.621002048,1.872361759,1.929815919,13.58628787,14.44889316,-2633.028379,-2632.717295,-2633.044968,8.465031158,0.451409915,4.006810621,4.458220536,2.480243294,0.403186253,37.6
00001122_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(C(C)C)N=C12,-54.04877472,20.05288506,-0.30109,0.04521,-8.193080426,1.230227394,-3.481426516,9.42330782,0.643103824,1.554958877,14.3368701,3.10890245,1.772313404,2.827486006,13.48623952,15.34656325,-1171.510884,-1171.220946,-1171.470198,7.889618893,-1.10712302,4.498370957,3.391247936,1.278303043,0.782287115,48.2
00001123_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(C)N=C12,-42.9372673,16.51536179,-0.2974,0.03643,-8.09267036,0.991311302,-3.550679529,9.083981662,0.693931669,1.441064076,13.96344999,3.209312516,1.729910155,3.133068892,13.44383627,15.65214614,-1092.866955,-1092.575635,-1092.834522,7.927225048,-0.882547336,4.404886192,3.522338856,1.408307783,0.710072054,30.1
00001124_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-77.33920288,20.39428711,-0.29934,0.04082,-8.145460476,1.110769348,-3.517345564,9.256229824,0.668291521,1.496352966,14.14472238,3.1565224,1.820519369,2.752099059,13.53444548,15.2711763,-1288.245433,-1287.958507,-1288.210171,7.807658156,-0.959528387,4.383593272,3.424064885,1.337284233,0.747784185,53.9
00001125_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-87.0661087,-7.610343933,-0.30258,0.03856,-8.233625412,1.049271584,-3.592176914,9.282896996,0.695027371,1.438792258,13.95600151,3.068357464,1.800907395,2.556584228,13.51483351,15.07566147,-1323.921667,-1323.630627,-1323.888775,7.919605856,-0.895037369,4.407321612,3.512284244,1.399505379,0.714538161,47.1
00001126_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-83.92482758,-13.6934948,-0.31075,0.03275,-8.45594255,0.89117335,-3.7823846,9.3471159,0.765285967,1.30670108,13.52292203,2.846040326,1.796554721,2.253602237,13.51048084,14.77267948,-1339.961305,-1339.661035,-1339.93014,8.170767078,-0.848043281,4.50940518,3.661361898,1.486401246,0.672765852,47.7
00001127_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,-113.9574966,56.92207336,-0.31886,0.04627,-8.676627004,1.259071478,-3.708777763,9.935698482,0.692202593,1.44466376,13.97525206,2.625355872,1.859086926,1.914125878,13.57301304,14.43320312,-1366.885953,-1366.565516,-1366.847221,8.719539382,-1.053951945,4.886745663,3.832793719,1.503076761,0.665302016,38.6
00001128_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-141.0207367,20.00837708,-0.28849,0.0104,-7.850216786,0.28299856,-3.783609113,8.133215346,0.880076164,1.136265293,12.96412435,3.45176609,1.864728841,1.986345695,13.57865496,14.50542294,-1516.879297,-1516.599215,-1516.876589,7.621423335,-0.073688471,3.847555903,3.773867432,1.850795122,0.540308318,55.9
00001129_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,-103.8904572,3.361051083,-0.32108,0.0453,-8.737036312,1.23267642,-3.752179946,9.969712732,0.706081245,1.416267615,13.8821513,2.564946564,1.821910186,2.404474285,13.5358363,14.92355153,-1363.246628,-1362.937739,-1363.208758,8.405302135,-1.030495718,4.717898926,3.687403208,1.440995519,0.693964684,40.5
00001130_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-66.73655701,-20.98190308,-0.30364,0.02217,-8.262469496,0.603276738,-3.829596379,8.865746234,0.827105132,1.209036144,13.20271381,3.03951338,1.784369781,2.375829149,13.4982959,14.89490639,-2663.418719,-2663.126881,-2663.406365,7.941320553,-0.336169636,4.138745094,3.802575459,1.746855604,0.572457161,46.9
00001131_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-87.49697876,-32.28860855,-0.31656,0.02235,-8.614040784,0.60817479,-4.002932997,9.222215574,0.868743115,1.151088259,13.01272352,2.687942092,1.785274952,2.298102456,13.49920107,14.8171797,-1780.838717,-1780.533242,-1780.820696,8.312402415,-0.490376639,4.401389527,3.911012888,1.737635548,0.575494672,46.6
00001132_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-85.37355042,-20.66302872,-0.32163,0.02896,-8.752002582,0.788042144,-3.981980219,9.540044726,0.831032082,1.203322978,13.18398239,2.549980294,1.784797633,1.852115923,13.49872375,14.37119317,-1483.110333,-1482.794567,-1483.085813,8.592434932,-0.667223528,4.62982923,3.962605702,1.695769236,0.589702879,35.9
00001133_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-124.3099594,49.88110733,-0.29096,0.03358,-7.917428944,0.913758812,-3.501835066,8.831187756,0.694292159,1.440315848,13.96099682,3.384553932,1.926029243,2.046820233,13.63995536,14.56589748,-1599.136624,-1598.858669,-1599.109141,7.563544687,-0.747850906,4.155697797,3.40784689,1.397288855,0.715671636,51.6
00001134_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-90.13214874,-28.67664528,-0.3268,0.0044,-8.89268552,0.11973016,-4.38647768,9.01241568,1.067482189,0.93678378,12.31009617,2.409297356,1.835268567,1.887070158,13.54919468,14.4061474,-1958.816537,-1958.496014,-1958.820851,8.721879562,0.11738998,4.302244791,4.419634771,2.270113912,0.440506529,42.5
00001135_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-67.2029953,-20.76608467,-0.30785,0.02562,-8.37702949,0.697156068,-3.839936711,9.074185558,0.812475888,1.230805756,13.27408854,2.924953386,1.785922337,2.361297422,13.49984845,14.88037467,-2203.824769,-2203.528446,-2203.808115,8.063363682,-0.453178656,4.258271169,3.805092513,1.70007128,0.588210631,52
00001136_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-67.51922607,-19.69295311,-0.31651,0.01702,-8.612680214,0.463138028,-4.074771093,9.075818242,0.914725208,1.093224491,12.82300903,2.689302662,1.788937482,1.861056881,13.5028636,14.38013413,-1582.359476,-1582.049002,-1582.324187,8.448432204,-0.960263095,4.704347649,3.744084554,1.489916371,0.671178611,40.6
00001137_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-67.83641815,-20.0398407,-0.3138,0.02293,-8.53893732,0.623957402,-3.957489959,9.162894722,0.854627672,1.170100188,13.0750568,2.763045556,1.786658694,2.295565061,13.50058481,14.81464231,-1483.116874,-1482.813105,-1483.101449,8.265979767,-0.419735845,4.342857806,3.923121961,1.771976727,0.564341498,47.5
00001138_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-84.10070038,-17.38977623,-0.33008,-0.04848,-8.981938912,-1.319208672,-5.150573792,7.66273024,1.731002499,0.577699917,11.13278927,2.320043964,1.84490046,1.869609979,13.55882657,14.38868722,-1693.646836,-1693.323544,-1693.696936,8.797227929,1.36329114,3.716968394,5.080259534,3.471785902,0.288036195,42.8
00001139_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-85.60691071,-19.67921448,-0.2979,0.02772,-8.10627606,0.754300008,-3.675988026,8.860576068,0.762528749,1.311425965,13.53841322,3.195706816,1.785909145,1.87535516,13.49983526,14.39443241,-3858.222485,-3857.931831,-3858.190746,7.909102256,-0.863662625,4.38638244,3.522719816,1.414554598,0.706936304,47.9
00001140_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,-85.68022919,-19.25560379,-0.31325,0.00101,-8.52397105,0.027483514,-4.248243768,8.551454564,1.055234228,0.947656902,12.34574523,2.778011826,1.799439933,1.884265134,13.51336605,14.40334238,-1376.849476,-1376.544248,-1376.854702,8.305681199,0.142206776,4.081737211,4.223943988,2.185552608,0.457550185,48.1
00001141_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-118.3053436,29.71143723,-0.29733,0.03266,-8.090765562,0.888724324,-3.601020619,8.979489886,0.722053795,1.384938362,13.77943395,3.211217314,1.86137401,1.944119044,13.57530013,14.46319629,-1441.879648,-1441.592918,-1441.857898,7.802324722,-0.59184795,4.197086336,3.605238386,1.548424643,0.645817673,37.2
00001142_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-68.31534576,-19.29342651,-0.3154,0.01652,-8.58247556,0.449532328,-4.066471616,9.032007888,0.915421665,1.092392761,12.82028208,2.719507316,1.808156471,2.322331801,13.52208259,14.84140905,-1621.711418,-1621.407559,-1621.702245,8.268428793,-0.249610172,4.259019482,4.00940931,1.887214074,0.529881593,47.2
00001143_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-85.65323639,-19.67678261,-0.2995,0.02721,-8.1498143,0.740422194,-3.704696053,8.890236494,0.771901448,1.295502169,13.48620482,3.152168576,1.784364612,1.873846077,13.49829073,14.39292332,-1744.212226,-1743.919623,-1744.193664,7.962137274,-0.505098007,4.233617641,3.728519634,1.641841545,0.609072174,48.1
00001144_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-68.31872559,-20.32610321,-0.30016,0.03333,-8.167773824,0.906955962,-3.630408931,9.074729786,0.726185204,1.377059177,13.75360093,3.134209052,1.783552619,1.87748474,13.49747873,14.39656199,-1383.861154,-1383.567076,-1383.833541,8.002274089,-0.751388388,4.376831239,3.62544285,1.501524179,0.665989942,47.2
00001145_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-84.00335693,-14.00858116,-0.2866,0.03838,-7.79878724,1.044373532,-3.377206854,8.843160772,0.644878366,1.550680024,14.32284128,3.503195636,1.788788855,1.887414481,13.50271497,14.40649173,-1359.842152,-1359.560677,-1359.812742,7.659328815,-0.800287274,4.229808044,3.429520771,1.390324643,0.719256474,40
00001146_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-85.0647583,-18.46471786,-0.31731,-0.02226,-8.634449334,-0.605725764,-4.620087549,8.02872357,1.32930277,0.752274066,11.70515515,2.667533542,1.814269263,1.882748943,13.52819538,14.40182619,-1489.127033,-1488.820059,-1489.149697,8.353192304,0.61671917,3.868236567,4.484955737,2.599999717,0.384615426,35.6
00001147_LB-C,CC(C)[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-68.81079865,-20.54218674,-0.3014,0.0332,-8.20151596,0.90341848,-3.64904874,9.10493444,0.73122749,1.367563466,13.72246791,3.100466916,1.783093862,1.897441743,13.49701998,14.41651899,-1284.606125,-1284.312,-1284.580534,8.003553025,-0.696366937,4.349959981,3.653593044,1.534352291,0.651740807,52
00001148_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(C(C)C)N=C12,-159.8026123,47.44853973,-0.30465,0.0436,-8.28995301,1.18641704,-3.551767985,9.47637005,0.66560591,1.502390506,14.16451731,3.012029866,1.852489867,2.749187656,13.56641598,15.2682649,-1580.25083,-1579.958831,-1580.213826,7.945701589,-1.006930646,4.476316117,3.469385472,1.344480063,0.743781948,43.2
00001149_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(C)N=C12,-162.9422607,38.38875961,-0.30543,0.04332,-8.311177902,1.178797848,-3.566190027,9.48997575,0.670060264,1.492403078,14.13177212,2.990804974,1.814454598,2.695779568,13.52838071,15.21485681,-1501.609345,-1501.3144,-1501.572351,8.025866373,-1.006658532,4.516262452,3.509603921,1.363662964,0.733319029,42.9
00001150_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-156.2888031,51.12686539,-0.30383,0.04383,-8.267639662,1.192675662,-3.537482,9.460315324,0.661382759,1.511983774,14.19597018,3.034343214,1.893105736,2.778892843,13.60703185,15.29797009,-1696.98664,-1696.69676,-1696.949628,7.888040632,-1.007148337,4.447594484,3.440446148,1.330682208,0.751494229,43.6
00001152_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-173.6819305,47.02680206,-0.30846,0.03422,-8.393628444,0.931174108,-3.731227168,9.324802552,0.746506755,1.339572608,13.63069595,2.908354432,1.873153175,2.686292,13.58707929,15.20536925,-1748.695335,-1748.401526,-1748.669522,7.994954223,-0.702407868,4.348681045,3.646273177,1.528659833,0.654167774,63.7
00001153_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,-129.7605743,68.22173309,-0.295,0.03708,-8.027363,1.008998712,-3.509182144,9.036361712,0.681378176,1.46761378,14.05049692,3.274619876,1.926037368,3.108490517,13.63996348,15.62756776,-1775.619096,-1775.337531,-1775.590241,7.661777841,-0.785184947,4.223481394,3.438296447,1.399542386,0.714519267,46.1
00001154_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-140.0601349,53.06547546,-0.28643,0.01464,-7.794161302,0.398374896,-3.697893203,8.192536198,0.834565378,1.198228475,13.16727934,3.507821574,1.929571449,2.031005413,13.64349756,14.55008266,-1925.61161,-1925.333,-1925.605093,7.581368154,-0.177336694,3.879352424,3.70201573,1.766392811,0.566125492,48.5
00001155_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,-149.1479645,58.71588898,-0.29354,0.03714,-7.987634356,1.010631396,-3.48850148,8.998265752,0.676221558,1.478805264,14.08718978,3.31434852,1.89288891,2.775613687,13.60681502,15.29469093,-1771.974778,-1771.695044,-1771.946783,7.611953768,-0.761783143,4.186868455,3.425085312,1.400952707,0.71379997,55.4
00001156_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-173.9069214,37.96917343,-0.30956,0.0163,-8.423560984,0.44354582,-3.990007582,8.867106804,0.89770885,1.11394691,12.89095039,2.878421892,1.863669262,2.420234297,13.57759538,14.93931154,-3072.164868,-3071.869658,-3072.159624,8.033077394,-0.142696582,4.087886988,3.945190406,1.903737479,0.525282509,58.4
00001157_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-193.6035461,24.12038422,-0.3143,0.02056,-8.55254302,0.559466384,-3.996538318,9.112009404,0.876443264,1.140975168,12.97956633,2.749439856,1.863664109,2.194928626,13.57759022,14.71400587,-2189.573228,-2189.27091,-2189.558005,8.226496025,-0.414239142,4.320367584,3.906128441,1.765803384,0.566314466,60.1
00001158_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-173.0455627,41.23542023,-0.30759,0.03501,-8.369954526,0.952671114,-3.708641706,9.32262564,0.73766897,1.355621615,13.68331487,2.93202835,1.860414798,2.575778085,13.57434091,15.09485533,-1891.846095,-1891.551546,-1891.808417,8.015090659,-1.025271129,4.520180894,3.494909765,1.351095736,0.740140001,45.7
00001159_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-130.2161713,72.34601593,-0.29656,0.04001,-8.069812784,1.088728114,-3.490542335,9.158540898,0.665165223,1.503385874,14.16778076,3.232170092,1.984139754,2.0800543,13.69806587,14.59913155,-2007.88217,-2007.599961,-2007.853737,7.679301983,-0.773701736,4.226501859,3.452800123,1.410365958,0.709035832,65.8
00001160_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-171.4833679,39.60406494,-0.3222,0.0111,-8.76751308,0.30204654,-4.23273327,9.06955962,0.98770126,1.012451882,12.55818468,2.534469796,1.903534108,2.400663638,13.61746022,14.91974088,-2367.556159,-2367.247551,-2367.55418,8.397655731,-0.053851361,4.225753546,4.171902185,2.059368543,0.485585741,61.9
00001161_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-173.7679291,39.19640732,-0.30569,0.0264,-8.318252866,0.71838096,-3.799935953,9.036633826,0.798943142,1.251653525,13.34244088,2.98373001,1.862029908,2.320199066,13.57595602,14.83927631,-2612.562998,-2612.270551,-2612.537266,7.957892296,-0.700203745,4.32904802,3.628844275,1.520947644,0.657484828,53.5
00001162_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-172.9607086,41.23913956,-0.30951,0.02436,-8.422200414,0.662869704,-3.879665355,9.085070118,0.828381238,1.207173647,13.19660735,2.879782462,1.863607995,1.936574649,13.57753411,14.4556519,-1991.098906,-1990.796316,-1991.066252,8.233897526,-0.888561056,4.561229291,3.672668235,1.478602708,0.676314195,47.9
00001163_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-173.4516754,39.50965881,-0.30446,0.03017,-8.284782844,0.820967938,-3.731907453,9.105750782,0.764743818,1.307627439,13.52595922,3.017200032,1.862139808,2.305451724,13.57606592,14.82452897,-1891.852019,-1891.559448,-1891.829089,7.961266509,-0.623957402,4.292611956,3.668654554,1.567696588,0.637878533,52.8
00001164_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-176.0415344,41.93791962,-0.32708,-0.04302,-8.900304712,-1.170634428,-5.03546957,7.729670284,1.640170464,0.609692725,11.23768219,2.401678164,1.910463181,2.383868387,13.6243893,14.90294563,-2102.382595,-2102.071215,-2102.427655,8.473085732,1.226145684,3.623470024,4.849615708,3.245338358,0.308134281,49.4
00001165_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-174.5213013,41.12853622,-0.29774,0.02821,-8.101922236,0.767633594,-3.667144321,8.86955583,0.75809588,1.31909436,13.56355513,3.20006064,1.861938296,1.940310531,13.57586441,14.45938778,-4266.962405,-4266.672446,-4266.944444,7.890190333,-0.488743955,4.189467144,3.700723189,1.634498093,0.611808606,47.6
00001166_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,-175.5390015,39.77572632,-0.31343,0.001,-8.528869102,0.0272114,-4.250828851,8.556080502,1.055947634,0.947016659,12.3436461,2.773113774,1.874931123,1.945679484,13.58885724,14.46475673,-1785.577896,-1785.273152,-1785.583634,8.292510882,0.156139013,4.068185934,4.224324947,2.193228327,0.45594888,53.8
00001167_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-140.7952271,61.82926559,-0.28521,0.03602,-7.760963394,0.980154628,-3.390404383,8.741118022,0.65751554,1.520876601,14.22512657,3.541019482,1.925590054,2.016516358,13.63951617,14.5355936,-1850.608341,-1850.334121,-1850.571845,7.461910108,-0.993107254,4.227508681,3.234401427,1.237295223,0.808214549,52.3
00001168_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-172.4516907,39.53932953,-0.30608,0.02348,-8.328865312,0.638923672,-3.84497082,8.967788984,0.824272328,1.213191279,13.216337,2.973117564,1.880407084,2.337546718,13.5943332,14.85662396,-2030.447204,-2030.153975,-2030.431234,7.979171611,-0.434566058,4.206868834,3.772302776,1.691313516,0.591256435,52.3
00001169_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-174.4590149,41.30162048,-0.29625,0.03016,-8.06137725,0.820695824,-3.620340713,8.882073074,0.737827012,1.355331241,13.68236284,3.240605626,1.862223663,1.943600938,13.57614978,14.46267818,-2152.957085,-2152.668357,-2152.927365,7.856693099,-0.808722808,4.332707954,3.523985146,1.433107359,0.697784429,48.8
00001170_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-175.3825378,39.43386078,-0.30095,0.03338,-8.18927083,0.908316532,-3.640477149,9.097587362,0.728383985,1.372902234,13.73997181,3.112712046,1.862467787,1.938852794,13.5763939,14.45793004,-1792.600294,-1792.307108,-1792.576155,7.97800152,-0.656855985,4.317428753,3.660572768,1.551825607,0.644402306,60.8
00001171_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-174.1143646,39.82735062,-0.27615,0.03568,-7.51442811,0.970902752,-3.271762679,8.485330862,0.630760969,1.58538662,14.43663173,3.787554766,1.866460818,1.962057189,13.58038693,14.48113444,-1768.573042,-1768.302699,-1768.541678,7.35641151,-0.85345835,4.10493493,3.25147658,1.287730516,0.776559993,52.1
00001172_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-175.4743652,41.49432755,-0.31689,-0.02249,-8.623020546,-0.611984386,-4.617502466,8.01103616,1.330747271,0.751457487,11.70247788,2.67896233,1.887649037,2.580133214,13.60157515,15.09921046,-1897.866902,-1897.563285,-1897.890226,8.261843634,0.634678694,3.81358247,4.448261164,2.594283398,0.385462899,46.6
00001173_LB-C,CC(C)[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-174.5751038,41.38864517,-0.29655,0.0378,-8.06954067,1.02859092,-3.520474875,9.09813159,0.681114755,1.468181378,14.05235787,3.232442206,1.859293979,1.965758335,13.57322009,14.48483558,-1693.34615,-1693.057751,-1693.312758,7.847740549,-0.908643069,4.378191809,3.46954874,1.374742015,0.727409208,48.8
00001174_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(C(C)C)N=C12,-56.71973038,37.05070114,-0.2978,0.04692,-8.10355492,1.276758888,-3.413398016,9.380313808,0.621049906,1.610176558,14.51790903,3.198427956,1.765724207,2.652465438,13.47965032,15.17154268,-1096.276894,-1095.989308,-1096.234838,7.82561768,-1.144402638,4.485010159,3.340607521,1.24410628,0.80378985,49.8
00001175_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(C)N=C12,-25.79620934,55.24005127,-0.29839,0.04185,-8.119609646,1.13879709,-3.490406278,9.258406736,0.657939121,1.519897461,14.22191632,3.18237323,1.716227548,2.581313383,13.43015366,15.10039063,-1017.641291,-1017.350296,-1017.604527,7.918381343,-1.00039991,4.459390626,3.458990717,1.341508042,0.745429747,40
00001176_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-76.57328796,22.43920517,-0.29258,0.04225,-7.961511412,1.14968165,-3.405914881,9.111193062,0.636593698,1.570860664,14.38900634,3.340471464,1.8135762,2.806908824,13.52750231,15.32598607,-1213.024389,-1212.743502,-1212.987501,7.643328512,-1.003774123,4.323551317,3.319777194,1.274521777,0.784608014,56.1
00001177_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-80.47748566,-6.326533318,-0.30048,0.04085,-8.176481472,1.11158569,-3.532447891,9.288067162,0.671732228,1.488688435,14.11959314,3.125501404,1.795974492,2.600092093,13.50990061,15.11916934,-1248.691373,-1248.401636,-1248.655655,7.884149402,-0.971936785,4.428043094,3.456106308,1.348752774,0.741425722,43.6
00001178_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-81.09353638,-8.003160477,-0.30229,0.03687,-8.225734106,1.003284318,-3.611224894,9.229018424,0.706518539,1.415391025,13.87927728,3.07624877,1.787047699,2.552249753,13.50097381,15.071327,-1264.733406,-1264.441988,-1264.70229,7.929891765,-0.846709922,4.388300844,3.541590921,1.429125612,0.699728556,43.3
00001179_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,-114.3385239,57.30070877,-0.30521,0.04239,-8.305191394,1.153491246,-3.575850074,9.45868264,0.675924134,1.479455976,14.08932323,2.996791482,1.852016306,2.920451801,13.56594242,15.43952905,-1291.656146,-1291.361498,-1291.618838,8.017784587,-1.015202911,4.516493749,3.501290838,1.357140983,0.736843123,28.5
00001180_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-141.0125122,19.90418434,-0.28826,0.01358,-7.843958164,0.369530812,-3.737213676,8.213488976,0.850233445,1.176147569,13.09488399,3.458024712,1.857958716,1.973457061,13.57188483,14.49253431,-1441.659466,-1441.377978,-1441.652966,7.659682563,-0.1768741,3.918278332,3.741404232,1.786257182,0.559829799,34.8
00001181_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,-104.8098221,3.264446497,-0.30461,0.04523,-8.288864554,1.230771622,-3.529046466,9.519636176,0.654130511,1.528746913,14.25093049,3.013118322,1.814354661,2.759787226,13.52828078,15.27886447,-1288.014257,-1287.722817,-1287.975841,7.930490416,-1.045353142,4.487921779,3.442568637,1.320352649,0.757373419,48.5
00001182_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-65.20358276,-22.80749893,-0.30655,0.02031,-8.34165467,0.552663534,-3.894495568,8.894318204,0.852628351,1.172843946,13.0840526,2.960328206,1.777911803,1.87224173,13.49183792,14.39131898,-2588.197098,-2587.885077,-2588.186846,8.490528239,-0.278971273,4.384749756,4.105778483,1.922278111,0.520216089,45.6
00001183_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-87.29932404,-31.86228752,-0.32127,0.02233,-8.742206478,0.607630562,-4.067287958,9.34983704,0.884658805,1.130379299,12.94482629,2.559776398,1.778590113,2.459762232,13.49251623,14.97883948,-1705.613813,-1705.299312,-1705.595607,8.558012511,-0.495410748,4.52671163,4.031300881,1.795054349,0.557086197,30.5
00001184_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-65.30214691,-24.29647064,-0.30076,0.03648,-8.184100664,0.992671872,-3.595714396,9.176772536,0.704450392,1.419546375,13.89290118,3.117882212,1.773050386,2.384213376,13.4869765,14.90329062,-1407.872558,-1407.582627,-1407.836717,7.889428413,-0.975283787,4.4323561,3.457072313,1.348193681,0.74173319,52.9
00001185_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-124.348175,50.37652969,-0.29338,0.03848,-7.983280532,1.047094672,-3.46809293,9.030375204,0.665956192,1.501600273,14.16192642,3.318702344,1.92125282,2.038264713,13.63517893,14.55734196,-1523.920937,-1523.640693,-1523.89078,7.625831582,-0.82061419,4.223222886,3.402608696,1.370724,0.729541468,35.4
00001186_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-90.05995178,-28.74446106,-0.31211,0.01161,-8.492950054,0.315924354,-4.08851285,8.808874408,0.948812331,1.053949203,12.69423948,2.809032822,1.824416705,2.042742083,13.53834282,14.56181933,-1883.584361,-1883.283685,-1883.580396,8.181814906,-0.107893201,4.144854054,4.036960853,1.96593809,0.508663017,58.2
00001187_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-65.34236145,-23.13607979,-0.30911,0.02232,-8.411315854,0.607358448,-3.901978703,9.018674302,0.844106201,1.184685054,13.12287534,2.890667022,1.779516675,2.216885681,13.49344279,14.73596293,-2128.596577,-2128.299655,-2128.58305,8.079663311,-0.368088608,4.223875959,3.855787352,1.759887866,0.568218021,55.6
00001188_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-65.57554626,-24.13006973,-0.30814,0.02692,-8.384920796,0.732530888,-3.826194954,9.117451684,0.802843181,1.245573262,13.32250588,2.91706208,1.778909885,1.853226664,13.492836,14.37230391,-1507.129415,-1506.827598,-1507.109631,8.212863114,-0.538350338,4.375606726,3.837256388,1.682570842,0.594328616,47.2
00001189_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-65.89463806,-24.08381462,-0.30842,0.02751,-8.392539988,0.748585614,-3.821977187,9.141125602,0.798999503,1.251565235,13.34215141,2.909442888,1.777777124,2.14885807,13.49170324,14.66793532,-1407.887496,-1407.588452,-1407.867048,8.137405902,-0.556418707,4.346912304,3.790493597,1.652649134,0.605089114,47.5
00001190_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-84.68628693,-18.00873947,-0.3292,-0.04561,-8.95799288,-1.241111954,-5.099552417,7.716880926,1.684970593,0.593482168,11.1845336,2.343989996,1.836793713,1.850362362,13.55071983,14.36943961,-1618.422488,-1618.099165,-1618.469645,8.798071482,1.28320799,3.757431746,5.040639736,3.381039319,0.295767042,34.3
00001191_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-85.23703766,-23.61727524,-0.29857,0.02703,-8.124507698,0.735524142,-3.694491778,8.86003184,0.770272034,1.298242641,13.49518984,3.177475178,1.776690537,1.869152616,13.49061665,14.38822986,-3782.998198,-3782.70669,-3782.980233,7.932340791,-0.488852801,4.210596796,3.721743995,1.644823648,0.607967913,31.9
00001192_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,-67.76924896,-24.80478096,-0.31131,0.00335,-8.471180934,0.09115819,-4.190011372,8.562339124,1.025198549,0.975420811,12.43677311,2.830801942,1.791437786,1.869467266,13.5053639,14.38854451,-1301.618255,-1301.314668,-1301.620585,8.261027292,0.063402562,4.098812365,4.162214927,2.113299116,0.473193781,46.2
00001193_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-118.1810532,29.43001938,-0.29044,0.03772,-7.903279016,1.026414008,-3.438432504,8.929693024,0.661994654,1.510586217,14.1913881,3.39870386,1.853663011,1.951392403,13.56758913,14.47046965,-1366.650629,-1366.370636,-1366.621038,7.61900152,-0.805212537,4.212107029,3.406894491,1.377805692,0.725791747,32
00001194_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-87.00753784,-24.03366661,-0.31437,0.01709,-8.554447818,0.465042826,-4.044702496,9.019490644,0.906903667,1.102652946,12.85392154,2.747535058,1.801305968,1.885715813,13.51523208,14.40479306,-1546.488666,-1546.183317,-1546.479095,8.308973779,-0.260440309,4.284707044,4.024266735,1.889828474,0.529148552,31.9
00001195_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-85.23451996,-23.62325478,-0.29839,0.02841,-8.119609646,0.773075874,-3.673266886,8.89268552,0.758651005,1.318129144,13.56039054,3.18237323,1.776624366,1.870846627,13.49055048,14.38992387,-1668.994739,-1668.703162,-1668.974536,7.934218378,-0.549751914,4.241985146,3.692233232,1.606863976,0.622330213,31.8
00001196_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-84.2407608,-24.37078857,-0.29659,0.03363,-8.070629126,0.915119382,-3.577754872,8.985748508,0.712257299,1.403987016,13.84188764,3.23135375,1.775268773,1.877298296,13.48919489,14.39637554,-1308.632844,-1308.342683,-1308.605471,7.895687035,-0.744857652,4.320272344,3.575414692,1.47948893,0.675909079,47.9
00001197_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-68.35269928,-25.37522888,-0.28232,0.04292,-7.682322448,1.167913288,-3.25720458,8.850235736,0.599384129,1.668379177,14.70873449,3.619660428,1.780219777,1.886631253,13.49414589,14.4057085,-1284.608276,-1284.331333,-1284.574013,7.53600675,-0.932344198,4.234175474,3.301831276,1.287392297,0.776764008,52
00001198_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-68.47964478,-24.46912003,-0.31345,-0.0232,-8.52941333,-0.63130448,-4.580358905,7.89810885,1.328146275,0.752929115,11.70730282,2.772569546,1.807347796,2.102480361,13.52127391,14.62155761,-1413.899236,-1413.597636,-1413.922641,8.20695824,0.636882817,3.785037711,4.421920529,2.582983665,0.387149177,54.7
00001199_LB-C,CC(C)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-67.76677704,-24.9168129,-0.29602,0.03783,-8.055118628,1.029407262,-3.512855683,9.08452589,0.679185419,1.472351985,14.06603179,3.246864248,1.773218914,1.896480679,13.48714503,14.41555793,-1209.376224,-1209.0876,-1209.341383,7.853863114,-0.948072387,4.400967751,3.452895363,1.354530079,0.738263414,47
00001200_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(C(C)C)[C]N21,-57.33468246,141.2637177,-0.30376,0.08527,-8.265734864,2.320316078,-2.972709393,10.58605094,0.417388939,2.395846912,17.09383969,3.036248012,1.575310853,2.998740301,13.28923697,15.51781755,-634.182754,-633.882938,-634.103016,8.158413102,-2.169782613,5.164097858,2.994315245,0.868101654,1.151938826,29.3
00001201_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(C)[C]N21,-84.1673584,127.496521,-0.3041,0.08066,-8.27498674,2.194871524,-3.040057608,10.46985826,0.441359855,2.265724867,16.66721628,3.026996136,1.510624007,2.966930178,13.22455012,15.48600742,-555.54287,-555.240186,-555.465928,8.236455398,-2.093699539,5.165077468,3.071377929,0.913186922,1.095066055,30.2
00001202_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(C3CCCCC3)[C]N21,-34.63232422,170.4848175,-0.30179,0.08311,-8.212128406,2.261539454,-2.975294476,10.47366786,0.422601582,2.366294974,16.9969495,3.08985447,1.655889514,3.035808791,13.36981563,15.55488604,-750.927551,-750.631571,-750.85091,8.054030172,-2.085508907,5.06976954,2.984260632,0.878325085,1.138530616,30.5
00001203_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(Cc3ccccc3)[C]N21,-26.43256569,109.6960373,-0.30806,0.05337,-8.382743884,1.452272418,-3.465235733,9.835016302,0.610464605,1.63809661,14.60944884,2.919238992,1.626754211,2.88074071,13.34068033,15.39981796,-786.595592,-786.293384,-786.544368,8.223502771,-1.393876754,4.808689762,3.414813009,1.212487025,0.824751094,29
00001204_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(Cc3ccccn3)[C]N21,11.846838,84.45341492,-0.30971,0.03694,-8.427642694,1.005189116,-3.711226789,9.43283181,0.730067309,1.369736718,13.72959322,2.874340182,1.617627247,2.805022053,13.33155336,15.3240993,-802.633238,-802.329405,-802.596457,8.267721296,-1.000862503,4.6342919,3.633429396,1.424360988,0.702069214,31.6
00001205_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN([C@H](C)C3CCCCC3)[C]N21,62.44839478,90.48994446,-0.30197,0.08294,-8.217026458,2.256913516,-2.980056471,10.47393997,0.423944408,2.358799834,16.97237563,3.084956418,1.709429885,2.990569026,13.423356,15.50964627,-829.558917,-829.264502,-829.483166,8.011444331,-2.061290761,5.036367546,2.975076785,0.878716833,1.138023039,36.4
00001206_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-21.16803551,48.23766327,-0.28487,0.0182,-7.751711518,0.49524748,-3.628232019,8.246958998,0.798116469,1.252949963,13.34669143,3.550271358,1.715759255,1.894702616,13.42968537,14.41377986,-979.548367,-979.267583,-979.534307,7.640525738,-0.382592284,4.011559011,3.628966727,1.641431607,0.609224287,31.7
00001207_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN([C@H](C)c3ccccc3)[C]N21,-0.766416788,185.3353119,-0.30441,0.05585,-8.283422274,1.51975669,-3.381832792,9.803178964,0.583320629,1.714323051,14.85936794,3.018560602,1.654694741,2.971233344,13.36862086,15.49031059,-825.912031,-825.614561,-825.859052,8.094575158,-1.441632761,4.768103959,3.326471199,1.160357527,0.861803347,31.7
00001208_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,55.45880508,44.65182114,-0.31521,0.02016,-8.577305394,0.548581824,-4.014361785,9.125887218,0.882933361,1.132588307,12.95206883,2.724677482,1.609948101,2.683727517,13.32387422,15.20280476,-2126.097896,-2125.791148,-2126.082958,8.347042527,-0.406483893,4.37676321,3.970279317,1.800773437,0.555316943,34.3
00001209_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,39.93650436,59.05550385,-0.32325,0.0238,-8.79608505,0.64763132,-4.074226865,9.44371637,0.878855521,1.137843452,12.96929856,2.505897826,1.602473311,2.482151835,13.31639943,15.00122908,-1243.508729,-1243.192133,-1243.487204,8.615020394,-0.585725385,4.60037289,4.014647505,1.751748714,0.570858133,33.9
00001210_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3c(F)cccc3F)[C]N21,36.22813034,65.06871796,-0.31118,0.03679,-8.467643452,1.001107406,-3.733268023,9.468750858,0.735962449,1.358764978,13.69362083,2.834339424,1.596692893,2.772978219,13.31061901,15.29205546,-945.776269,-945.471664,-945.741641,8.288728497,-0.942276359,4.615502428,3.673226069,1.461659913,0.684153674,33.7
00001211_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,94.98763275,79.8323288,-0.28835,0.04257,-7.84640719,1.158389298,-3.344008946,9.004796488,0.620913301,1.610530806,14.51907048,3.455575686,1.800985957,1.97895138,13.51491207,14.49802863,-1061.817732,-1061.540562,-1061.784974,7.542183738,-0.891391041,4.21678739,3.325396348,1.31121869,0.762649288,35.4
00001212_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,9.151604652,115.4937668,-0.32576,0.01076,-8.864385664,0.292794664,-4.2857955,9.157180328,1.002931165,0.997077402,12.50777728,2.437597212,1.672615446,1.756504563,13.38654156,14.27558181,-1421.488159,-1421.170048,-1421.483305,8.656245665,-0.132084136,4.394164901,4.262080765,2.066983472,0.483796805,33.6
00001213_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,23.28803444,83.90947723,-0.31351,0.02169,-8.531046014,0.590215266,-3.970415374,9.12126128,0.864145745,1.157212202,13.03280173,2.770936862,1.605600743,1.747174234,13.31952686,14.26625148,-1666.500029,-1666.194074,-1666.485704,8.325463887,-0.389803305,4.357633596,3.967830291,1.806448026,0.553572528,39.6
00001214_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,37.07268143,64.48370361,-0.31042,0.02594,-8.446962788,0.705863716,-3.870549536,9.152826504,0.818389473,1.221912101,13.24492944,2.855020088,1.604680735,1.729710264,13.31860685,14.24878751,-1045.030421,-1044.723558,-1045.009779,8.350171838,-0.561697719,4.455934778,3.89423706,1.70167238,0.587657185,35.6
00001215_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3cc(F)cc(F)c3)[C]N21,21.47095108,86.04210663,-0.3122,0.02591,-8.49539908,0.705047374,-3.895175853,9.200446454,0.824546667,1.212787632,13.21501359,2.806583796,1.603085377,1.753887208,13.31701149,14.27296445,-945.791282,-945.483654,-945.770523,8.370988559,-0.564881453,4.467935006,3.903053553,1.704795059,0.586580771,31.5
00001216_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,32.84536743,88.79573822,-0.33688,-0.04496,-9.166976432,-1.223424544,-5.195200488,7.943551888,1.698869,0.588626904,11.16861493,2.135006444,1.688131645,2.198773452,13.40205776,14.7178507,-1156.318428,-1155.991473,-1156.363747,8.896903287,1.233193437,3.831854925,5.065048362,3.34755822,0.2987252,37.7
00001217_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3ccc(Br)cc3)[C]N21,20.29968452,84.29402924,-0.29759,0.02961,-8.097840526,0.805729554,-3.646055486,8.90357008,0.746538775,1.339515151,13.63050757,3.20414235,1.602856195,1.734627383,13.31678231,14.25370463,-3320.894131,-3320.60143,-3320.853314,7.964803991,-1.110687714,4.537745853,3.427058139,1.294114729,0.772729015,34.2
00001218_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3ccc(C#N)cc3)[C]N21,18.89434052,82.3837204,-0.3135,0.00202,-8.5307739,0.054967028,-4.237903436,8.585740928,1.045910055,0.95610516,12.37344403,2.771208976,1.622880871,1.749120941,13.33680699,14.26819819,-839.521223,-839.213186,-839.523293,8.382118022,0.056327598,4.162895212,4.21922281,2.138156285,0.46769266,34.2
00001219_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,78.51738739,142.2521667,-0.28907,0.0434,-7.865999398,1.18097476,-3.342512319,9.046974158,0.617465487,1.619523717,14.548555,3.435983478,1.709840216,1.846324242,13.42376633,14.36540149,-904.546315,-904.265523,-904.511071,7.640743429,-0.959038582,4.299891005,3.340852424,1.297857888,0.770500383,39
00001220_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,10.54339218,107.4078903,-0.31435,0.01858,-8.55390359,0.505587812,-4.024157889,9.059491402,0.893750322,1.118880716,12.90712657,2.748079286,1.641832223,1.757390877,13.35575834,14.27646812,-1084.385386,-1084.07761,-1084.346026,8.375015846,-1.071040704,4.723028275,3.651987571,1.411913336,0.708258768,36.3
00001222_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3ccc(F)cc3)[C]N21,20.17871666,85.04419708,-0.29712,0.039,-8.085051168,1.0612446,-3.511903284,9.146295768,0.674232771,1.483167303,14.10149133,3.216931708,1.59903646,1.744947393,13.31296258,14.26402464,-846.53549,-846.242128,-846.489396,7.982790727,-1.254282272,4.618536499,3.364254228,1.225302269,0.816125151,31.4
00001223_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3ccc(O)cc3)[C]N21,18.12271881,87.01903534,-0.27935,0.04849,-7.60150459,1.319480786,-3.141011902,8.920985376,0.552963342,1.808438145,15.1679375,3.700478286,1.603340369,1.765906496,13.31726648,14.28498374,-822.510792,-822.234462,-822.457911,7.519326162,-1.438966043,4.479146103,3.040180059,1.031747411,0.969229473,35.3
00001224_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,15.65206337,88.36106873,-0.32178,-0.02438,-8.756084292,-0.663413932,-4.709749112,8.09267036,1.370483148,0.72966968,11.63104349,2.545898584,1.647222292,1.741668861,13.36114841,14.26074611,-951.804652,-951.489912,-951.828183,8.564516036,0.640311453,3.962102291,4.602413745,2.673102651,0.374097119,31.4
00001225_LB-C,CC(C)[C@@H]1C[C@@H](C)C2=NN(c3ccccc3)[C]N21,18.74300575,85.02763367,-0.29679,0.04096,-8.076071406,1.114578944,-3.480746231,9.19065035,0.659126061,1.517160463,14.21294269,3.22591147,1.598001579,1.779071345,13.31192769,14.29814859,-747.278217,-746.986278,-747.22076,7.944068905,-1.56348541,4.753777157,3.190291747,1.070513099,0.934131493,35.3
00001226_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(C(C)C)N=C12,-57.20391464,141.5308685,-0.30273,0.08336,-8.237707122,2.268342304,-2.984682409,10.50604943,0.423961887,2.358702587,16.9720568,3.064275754,1.598603911,3.007629946,13.31253003,15.52670719,-634.183164,-633.884446,-634.096085,8.128534985,-2.369541501,5.249038243,2.879496742,0.789811495,1.266124899,33.1
00001227_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(C)N=C12,-84.16784668,127.5313568,-0.30556,0.07995,-8.314715384,2.17555143,-3.069581977,10.49026681,0.449098849,2.226681278,16.53920638,2.987267492,1.505346829,2.962742811,13.21927294,15.48182006,-555.544661,-555.239511,-555.468554,8.30355871,-2.07097802,5.187268365,3.116290345,0.93606739,1.068299154,25.8
00001228_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(C3CCCCC3)N=C12,-33.33241272,170.5498352,-0.30267,0.08529,-8.236074438,2.320860306,-2.957607066,10.55693474,0.414298268,2.413719964,17.152439,3.065908438,1.67349295,3.044293438,13.38741906,15.56337068,-750.919135,-750.621512,-750.831103,8.098738502,-2.395473965,5.247106233,2.851632269,0.774884883,1.290514272,27.5
00001229_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(Cc3ccccc3)N=C12,-27.84230423,107.8111191,-0.30823,0.05411,-8.387369822,1.472408854,-3.457480484,9.859778676,0.606208906,1.649596351,14.64715236,2.914613054,1.626565619,1.763257088,13.34049173,14.28233433,-786.593985,-786.276279,-786.541808,8.645225048,-1.419809218,5.032517133,3.612707915,1.296732643,0.771168988,30.2
00001230_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(Cc3ccccn3)N=C12,11.75797272,84.31604004,-0.31062,0.03695,-8.452405068,1.00546123,-3.723471919,9.457866298,0.732947723,1.364353785,13.71194452,2.849577808,1.617721305,2.821202124,13.33164742,15.34027937,-802.634247,-802.328491,-802.597419,8.320048818,-1.002141439,4.661095129,3.65895369,1.436136973,0.696312412,27.3
00001231_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N([C@H](C)C3CCCCC3)N=C12,62.59957123,89.95742035,-0.30309,0.08583,-8.247503226,2.335554462,-2.955974382,10.58305769,0.412819471,2.422366363,17.18078743,3.05447965,1.701656283,2.996849223,13.4155824,15.51592647,-829.560224,-829.263914,-829.482776,8.063009934,-2.107468507,5.085239221,2.977770713,0.871848701,1.146988002,33.6
00001232_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-21.22811317,48.29421997,-0.28457,0.01852,-7.743548098,0.503955128,-3.619796485,8.247503226,0.794357167,1.258879559,13.36613245,3.558434778,1.715626029,1.895687892,13.42955214,14.41476514,-979.549264,-979.268708,-979.534813,7.634321538,-0.393231941,4.01377674,3.620544799,1.632919005,0.612400246,27.1
00001233_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N([C@H](C)c3ccccc3)N=C12,-0.985990763,185.1314087,-0.30653,0.05741,-8.341110442,1.562206474,-3.389451984,9.903316916,0.580027119,1.72405732,14.89128311,2.960872434,1.655168341,2.89715242,13.36909446,15.41622967,-825.914134,-825.614759,-825.859538,8.146412875,-1.485633594,4.816023235,3.33038964,1.151520104,0.868417317,34.1
00001234_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,55.45386124,44.65438461,-0.31679,0.02013,-8.620299406,0.547765482,-4.036266962,9.168064888,0.888489075,1.125506242,12.92884928,2.68168347,1.610229002,2.668161927,13.32415512,15.18723917,-2126.099436,-2125.790271,-2126.084472,8.412812481,-0.40719139,4.410001935,4.002810546,1.816608303,0.550476401,29.8
00001235_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,39.96393585,59.10385513,-0.32502,0.02352,-8.844249228,0.640012128,-4.10211855,9.484261356,0.887121093,1.127241825,12.93453964,2.457733648,1.602876633,1.671882519,13.31680275,14.19095976,-1243.510448,-1243.171885,-1243.489265,9.212773218,-0.576419086,4.894596152,4.318177066,1.904820397,0.524983879,29.6
00001236_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3c(F)cccc3F)N=C12,36.1523819,65.06754303,-0.31288,0.03622,-8.513902832,0.985596908,-3.764152962,9.49949974,0.745768088,1.340899424,13.6350461,2.788080044,1.597160498,1.697834447,13.31108661,14.21691169,-945.777515,-945.451971,-945.743588,8.858508002,-0.923201168,4.890854585,3.967653417,1.609358177,0.621365719,29.6
00001237_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,95.13121796,79.93948364,-0.29157,0.04572,-7.934027898,1.244105208,-3.344961345,9.178133106,0.609533893,1.64059786,14.61764954,3.367954978,1.801145926,1.959815609,13.51507204,14.47889285,-1061.817461,-1061.537039,-1061.765624,7.630675211,-1.410557342,4.520616276,3.110058934,1.069817253,0.934739085,35.9
00001238_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,9.569983482,115.0704117,-0.32615,0.01076,-8.87499811,0.292794664,-4.291101723,9.167792774,1.004252302,0.995765703,12.5034767,2.426984766,1.673176955,1.755397005,13.38710307,14.27447425,-1421.48784,-1421.169355,-1421.482941,8.666422729,-0.133308649,4.399865689,4.26655704,2.068643712,0.483408522,33.1
00001239_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,23.33394623,83.88288116,-0.31305,0.02193,-8.51852877,0.596746002,-3.960891384,9.115274772,0.86056981,1.162020778,13.04856732,2.783454106,1.605250108,1.762906641,13.31917622,14.28198389,-1666.500668,-1666.178957,-1666.486043,8.754206705,-0.397966725,4.576086715,4.17811999,1.90738154,0.524278955,33.2
00001240_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,37.0737648,64.48378754,-0.31048,0.02566,-8.448595472,0.698244524,-3.875175474,9.146839996,0.820883768,1.218199262,13.23275638,2.853387404,1.604714607,1.729146103,13.31864072,14.24822335,-1045.031084,-1044.724165,-1045.010733,8.351695677,-0.553779201,4.452737439,3.898958238,1.707025796,0.585814229,32.8
00001241_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3cc(F)cc(F)c3)N=C12,21.68505287,86.06703186,-0.31207,0.02609,-8.491861598,0.709945426,-3.890958086,9.201807024,0.822640313,1.215598098,13.22422809,2.810121278,1.603049458,1.753319684,13.31697557,14.27239693,-945.790338,-945.482841,-945.769338,8.367423866,-0.5714394,4.469431633,3.897992233,1.699807123,0.588302041,31.1
00001242_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,32.84469604,88.79515076,-0.33792,-0.045,-9.195276288,-1.224513,-5.209894644,7.970763288,1.702660161,0.587316261,11.1643178,2.106706588,1.688335176,1.715891356,13.40226129,14.2349686,-1156.319072,-1155.989856,-1156.364439,8.958428262,1.234499584,3.861964339,5.096463923,3.362789275,0.297372187,35.1
00001243_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3ccc(Br)cc3)N=C12,20.33643532,84.30290222,-0.29736,0.02979,-8.091581904,0.810627606,-3.640477149,8.90220951,0.744369915,1.343418077,13.64330386,3.210400972,1.60281076,1.735115091,13.31673687,14.25419234,-3320.894371,-3320.601887,-3320.853466,7.958899118,-1.113082317,4.535990717,3.4229084,1.291482131,0.77430417,30.9
00001244_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3ccc(C#N)cc3)N=C12,18.76655197,82.32099152,-0.31363,0.00185,-8.534311382,0.05034109,-4.241985146,8.584652472,1.048058616,0.954145107,12.36701772,2.767671494,1.622904146,1.748070896,13.33683026,14.26714814,-839.522708,-839.214591,-839.524932,8.384294934,0.060518154,4.16188839,4.222406544,2.141902347,0.466874693,32.5
00001245_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,78.15694427,141.6966248,-0.28869,0.04354,-7.855659066,1.184784356,-3.335437355,9.040443422,0.615298489,1.62522746,14.56725552,3.44632381,1.709669338,1.845563911,13.42359545,14.36464116,-904.548106,-904.267703,-904.512593,7.630158194,-0.966358448,4.298258321,3.331899873,1.291401765,0.774352357,32.4
00001246_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,10.55167389,107.4231186,-0.31384,0.01907,-8.540025776,0.518921398,-4.010552189,9.058947174,0.88777032,1.126417473,12.93183688,2.7619571,1.641541788,1.758645739,13.3554679,14.27772299,-1084.38488,-1084.077547,-1084.345061,8.362961196,-1.083530737,4.723245966,3.63971523,1.4023753,0.713075879,30.9
00001247_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3ccc(Cl)cc3)N=C12,21.97932243,83.83969879,-0.29721,0.0315,-8.087500194,0.8571591,-3.615170547,8.944659294,0.730573276,1.368788092,13.72648302,3.214482682,1.602055506,1.737527221,13.31598162,14.25660447,-1206.890495,-1206.597854,-1206.847719,7.963171307,-1.163994846,4.563583077,3.399588231,1.266241892,0.789738522,32.6
00001248_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3ccc(F)cc3)N=C12,20.36453247,84.96395111,-0.297,0.03923,-8.0817858,1.067503222,-3.507141289,9.149289022,0.672185565,1.487684431,14.11630137,3.220197076,1.598967792,1.74472037,13.31289391,14.26379762,-846.534548,-846.241297,-846.488489,7.979770261,-1.253329873,4.616550067,3.363220194,1.225076075,0.816275838,30.9
00001249_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3ccc(O)cc3)N=C12,17.89262581,87.09178925,-0.27929,0.04796,-7.599871906,1.305058744,-3.147406581,8.90493065,0.556218155,1.797855736,15.13324158,3.70211097,1.603813028,1.766114949,13.31773914,14.28519219,-822.511874,-822.235537,-822.458847,7.519516642,-1.442938908,4.481227775,3.038288867,1.029985498,0.970887456,30.9
00001251_LB-C,CC(C)[C@@H]1C[C@@H](C)N2[C]N(c3ccccc3)N=C12,18.55564117,84.79071045,-0.29725,0.04,-8.08858865,1.088456,-3.500066325,9.17704465,0.667451492,1.49823622,14.1508969,3.213394226,1.598527057,1.777504718,13.31245317,14.29658196,-747.279318,-746.98687,-747.22218,7.957919507,-1.554804973,4.75636224,3.201557267,1.077500873,0.928073494,30.9
00001252_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(C(C)C)N=C12,62.14502716,92.33963776,-0.2993,0.08521,-8.14437202,2.318683394,-2.912844313,10.46305541,0.405458141,2.466345842,17.32498034,3.157610856,1.70176992,3.050431923,13.41569604,15.56950917,-829.549641,-829.258104,-829.471993,7.933129922,-2.112910787,5.023020354,2.910109567,0.842992572,1.186250073,40.8
00001253_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(C)N=C12,-30.71384621,168.7035217,-0.30504,0.08114,-8.300565456,2.207932996,-3.04631623,10.50849845,0.44154941,2.264752208,16.66402728,3.00141742,1.648169615,1.795015129,13.36209573,14.31409237,-750.911906,-750.585879,-750.836808,8.871651108,-2.043521717,5.457586413,3.414064695,1.067856454,0.936455454,42.3
00001254_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(C3CCCCC3)N=C12,74.87019348,79.63611603,-0.30117,0.08045,-8.195257338,2.18915713,-3.003050104,10.38441447,0.434223324,2.302962429,16.78930486,3.106725538,1.762264506,3.015345482,13.47619062,15.53442273,-946.299486,-946.007284,-946.227243,7.951225503,-1.96583317,4.958529336,2.992696166,0.903113578,1.10728044,36.6
00001255_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccc3)N=C12,81.58492279,112.6057739,-0.30634,0.0538,-8.335940276,1.46397332,-3.435983478,9.799913596,0.602351355,1.660160623,14.6817888,2.9660426,1.742889536,2.849732033,13.45681565,15.36880928,-981.962322,-981.665101,-981.911247,8.087799519,-1.389822255,4.738810887,3.348988632,1.183390214,0.845029804,35.1
00001256_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccn3)N=C12,80.90288544,112.0996933,-0.30711,0.03646,-8.356893054,0.992127644,-3.682382705,9.349020698,0.725206566,1.378917466,13.75969359,2.945089822,1.735843836,2.819978813,13.44976995,15.33905606,-998.004812,-997.706817,-997.969295,8.108861143,-0.966467294,4.537664218,3.571196925,1.405287705,0.711598057,36.2
00001257_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N([C@H](C)C3CCCCC3)N=C12,80.98537445,76.77601624,-0.30026,0.08191,-8.170494964,2.228885774,-2.970804595,10.39938074,0.424336803,2.356618596,16.96522414,3.131487912,1.804748654,3.006376651,13.51867477,15.5254539,-1024.921969,-1024.631671,-1024.84884,7.899414997,-1.989942471,4.944678734,2.954736263,0.88281432,1.132741028,39.8
00001258_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-77.53050995,24.86901474,-0.2854,0.0174,-7.76613356,0.47347836,-3.6463276,8.23961192,0.806816213,1.239439645,13.30239596,3.535849316,1.812991195,1.959135993,13.52691731,14.47821324,-1174.920161,-1174.639397,-1174.907425,7.63998151,-0.34656439,3.99327295,3.64670856,1.665110736,0.600560659,42.7
00001259_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N([C@H](C)c3ccccc3)N=C12,87.31404877,102.0860062,-0.30477,0.05719,-8.293218378,1.556219966,-3.368499206,9.849438344,0.576011875,1.736075319,14.9306858,3.008764498,1.764736747,2.927656397,13.47866286,15.44673364,-1021.284462,-1020.989426,-1021.23086,8.02834261,-1.458585463,4.743464037,3.284878574,1.1373995,0.879198558,36.6
00001260_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,66.19994354,123.2856979,-0.31545,0.01986,-8.58383613,0.540418404,-4.021708863,9.124254534,0.886326774,1.12825205,12.9378518,2.718146746,1.7242919,1.795623642,13.43821802,14.31470089,-2321.477751,-2321.147079,-2321.467157,8.998048061,-0.288277572,4.643162816,4.354885245,2.042252904,0.48965532,39.3
00001261_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,41.02714157,155.8309174,-0.32191,0.02419,-8.759621774,0.658243766,-4.050689004,9.41786554,0.871114656,1.147954512,13.00244909,2.542361102,1.724243325,1.784146795,13.43816944,14.30322404,-1438.880314,-1438.542961,-1438.859196,9.179847424,-0.574650345,4.877248885,4.30259854,1.897827508,0.526918277,33.8
00001262_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(F)cccc3F)N=C12,68.00356293,122.5217438,-0.30845,0.03667,-8.39335633,0.997842038,-3.697757146,9.391198368,0.727990581,1.373644146,13.74240427,2.908626546,1.719947835,1.804990265,13.43387395,14.32406751,-1141.146658,-1140.823566,-1141.113042,8.791785649,-0.914738422,4.853262036,3.938523613,1.598097129,0.625744194,38.5
00001263_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-102.8622589,83.21041107,-0.28944,0.04462,-7.876067616,1.214172668,-3.330947474,9.090240284,0.610281507,1.638588076,14.61106018,3.42591526,1.882047942,2.02049037,13.59597406,14.53956762,-1257.184833,-1256.907467,-1257.151346,7.547517172,-0.911228152,4.229372662,3.31814451,1.301621289,0.768272622,43.7
00001264_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,68.91841125,120.7639847,-0.32538,0.01095,-8.854045332,0.29796483,-4.278040251,9.152010162,0.999869322,1.000130695,12.51778794,2.447937544,1.778508723,1.843343289,13.49243484,14.36242053,-1616.858884,-1616.542611,-1616.854963,8.606231112,-0.106695899,4.356463506,4.249767606,2.07284242,0.48242934,38.6
00001265_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,66.41236877,123.4827881,-0.31234,0.02239,-8.499208676,0.609263246,-3.944972715,9.108471922,0.854304095,1.170543377,13.07650986,2.8027742,1.726460246,2.719640898,13.44038636,15.23871814,-1861.868968,-1861.562049,-1861.854973,8.351695677,-0.380823543,4.36625961,3.985436067,1.818913906,0.549778633,40.9
00001266_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,67.4545517,122.4371719,-0.30984,0.02572,-8.431180176,0.699877208,-3.865651484,9.131057384,0.81826566,1.22209699,13.24553562,2.8708027,1.726330081,1.824621547,13.4402562,14.34369879,-1240.411127,-1240.106069,-1240.392107,8.301055261,-0.517560828,4.409308045,3.891747217,1.717468619,0.582252269,35.2
00001267_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(F)cc(F)c3)N=C12,68.05571747,122.5498199,-0.31162,0.02622,-8.479616468,0.713482908,-3.88306678,9.193099376,0.820082923,1.219388883,13.23665672,2.822366408,1.724722868,1.834017003,13.43864898,14.35309425,-1141.160013,-1140.854408,-1141.140281,8.315939897,-0.536935345,4.426437621,3.889502276,1.708849108,0.585189175,40.2
00001268_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,67.96117401,125.6762009,-0.33478,-0.0446,-9.109832492,-1.21362844,-5.161730466,7.896204052,1.687105679,0.592731097,11.1820711,2.192150384,1.790227325,2.243049714,13.50415344,14.76212696,-1351.689753,-1351.367001,-1351.735244,8.782533773,1.237873797,3.772329988,5.010203785,3.327140262,0.300558414,39.5
00001269_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Br)cc3)N=C12,70.85003662,123.2352295,-0.29686,0.02983,-8.077976204,0.811716062,-3.633130071,8.889692266,0.74241232,1.346960407,13.65491788,3.224006672,1.724697112,1.829172145,13.43862323,14.34824939,-3516.264891,-3515.973991,-3516.224386,7.91579626,-1.102197757,4.508997008,3.406799252,1.287013622,0.776992553,34.1
00001270_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(C#N)cc3)N=C12,71.07019806,123.074852,-0.31286,0.00221,-8.513358604,0.060137194,-4.226610705,8.573495798,1.041829288,0.959850151,12.38572251,2.788624272,1.739946664,1.841004115,13.45387278,14.36008136,-1034.892492,-1034.586242,-1034.895232,8.33349125,0.074559236,4.129466007,4.204025243,2.139965339,0.467297288,31.5
00001271_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,92.56206512,77.42835236,-0.28814,0.04397,-7.840692796,1.196485258,-3.322103769,9.037178054,0.610609495,1.637707911,14.60817443,3.46129008,1.807791988,1.921160874,13.5217181,14.44023812,-1099.916942,-1099.638097,-1099.882156,7.587762833,-0.94657576,4.267169297,3.320593536,1.291997184,0.773995495,35.4
00001272_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,68.70200348,121.4882355,-0.31258,0.0201,-8.505739412,0.54694914,-3.979395136,9.052688552,0.8746344,1.14333486,12.98730292,2.796243464,1.753784809,1.84862217,13.46771092,14.36769942,-1279.754583,-1279.449827,-1279.715159,8.292837418,-1.072782234,4.682809826,3.610027592,1.391504215,0.718646763,35.4
00001274_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(F)cc3)N=C12,67.94947052,123.6665649,-0.29695,0.03998,-8.08042523,1.087911772,-3.496256729,9.168337002,0.666631861,1.500078317,14.15693647,3.221557646,1.721621484,1.83532478,13.4355476,14.35440203,-1041.905377,-1041.613532,-1041.860422,7.941511033,-1.223288487,4.58239976,3.359111273,1.231192076,0.812220952,36.8
00001275_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(O)cc3)N=C12,68.57568359,124.6436234,-0.27924,0.04923,-7.598511336,1.339617222,-3.129447057,8.938128558,0.547846164,1.825329931,15.22331959,3.70347154,1.725314889,1.851708173,13.439241,14.37078542,-1017.882169,-1017.606966,-1017.840153,7.488658914,-1.143314182,4.315986548,3.172672366,1.166112293,0.857550346,35.2
00001276_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,68.18224335,125.1876373,-0.32092,-0.02423,-8.732682488,-0.659332222,-4.696007355,8.073350266,1.365757979,0.732194148,11.63932032,2.569300388,1.758573193,1.834444755,13.47249931,14.353522,-1147.173574,-1146.860973,-1147.197554,8.506310851,0.652529372,3.92689074,4.579420112,2.670189973,0.374505189,35.4
00001277_LB-C,CC(C)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccccc3)N=C12,70.70595551,123.3627396,-0.29612,0.04081,-8.057839768,1.110497234,-3.473671267,9.168337002,0.658046932,1.51964845,14.2210999,3.244143108,1.721178467,1.861459666,13.43510458,14.38053691,-942.648432,-942.358381,-942.591312,7.892693781,-1.554315168,4.723504475,3.169189307,1.063168344,0.940584815,39.9
00001278_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(C(C)C)[C]N21,-53.82724762,148.477478,-0.3031,0.0849,-8.24777534,2.31024786,-2.96876374,10.5580232,0.417386758,2.395859431,17.09388073,3.054207536,1.616485755,2.945758536,13.33041187,15.46483578,-748.721985,-748.425082,-748.643567,8.079146294,-2.133863565,5.10650493,2.972641364,0.865229428,1.155762815,40.6
00001279_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(C)[C]N21,-67.0069046,135.968811,-0.30894,0.0743,-8.406689916,2.02180702,-3.192441448,10.42849694,0.488645797,2.046472119,15.94836533,2.89529296,1.558153816,1.707663413,13.27207993,14.22674066,-670.082893,-669.752404,-670.01321,8.993068375,-1.896171986,5.44462018,3.548448194,1.156323506,0.864809887,26.3
00001280_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(C3CCCCC3)[C]N21,54.29860687,98.1536026,-0.30331,0.08015,-8.253489734,2.18099371,-3.036248012,10.43448344,0.441746927,2.263739574,16.66070721,3.048493142,1.68979011,2.960525127,13.40371622,15.47960237,-865.464031,-865.168066,-865.39109,8.053622001,-1.984826727,5.019224364,3.034397637,0.917230268,1.090238771,36.4
00001281_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccc3)[C]N21,-4.731597424,185.3243713,-0.30954,0.05328,-8.423016756,1.449823392,-3.486596682,9.872840148,0.615646371,1.624309095,14.56424453,2.87896612,1.665677221,2.813779827,13.37960334,15.33285707,-901.132236,-900.829793,-901.08125,8.22989745,-1.38740044,4.808648945,3.421248505,1.217071725,0.821644263,32.8
00001282_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccn3)[C]N21,-25.11617661,116.2899628,-0.30813,0.03767,-8.384648682,1.025053438,-3.679797622,9.40970212,0.719518555,1.389818224,13.79543326,2.917334194,1.657169968,2.844079206,13.37109608,15.36315645,-917.174904,-916.873395,-917.137576,8.204482003,-1.015747139,4.610114571,3.594367432,1.401209995,0.713668903,32.6
00001283_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN([C@H](C)C3CCCCC3)[C]N21,67.43789673,87.23596954,-0.30374,0.08056,-8.265190636,2.192150384,-3.036520126,10.45734102,0.440860371,2.268291883,16.6756326,3.03679224,1.736694357,2.921270068,13.45062047,15.44034731,-944.0985,-943.803532,-944.026139,8.026492235,-1.969044115,4.997768175,3.02872406,0.917726584,1.089649158,43.1
00001284_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-45.46725845,62.64754105,-0.28457,0.01792,-7.743548098,0.487628288,-3.627959905,8.231176386,0.799526851,1.250739733,13.33944488,3.558434778,1.74744995,1.896384651,13.46137606,14.4154619,-1094.087571,-1093.807687,-1094.074493,7.616035478,-0.355870689,3.985953083,3.630082394,1.652992134,0.604963556,34
00001285_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN([C@H](C)c3ccccc3)[C]N21,45.95791626,174.5604401,-0.30484,0.05532,-8.295123176,1.505334648,-3.394894264,9.800457824,0.587998401,1.700684896,14.81465333,3.0068597,1.691654338,1.80639914,13.40558045,14.32547639,-940.452315,-940.136525,-940.400132,8.593088006,-1.419972486,5.006530246,3.58655776,1.284661825,0.778414973,27.9
00001286_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-18.89740181,110.606041,-0.31652,0.018,-8.612952328,0.4898052,-4.061573564,9.102757528,0.906119918,1.103606686,12.85704851,2.689030548,1.645040113,2.635430486,13.35896623,15.15450773,-2240.637685,-2240.331171,-2240.628434,8.34067506,-0.251732661,4.296203861,4.044471199,1.903744307,0.525280625,38.1
00001288_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3c(F)cccc3F)[C]N21,-17.56779099,116.4053116,-0.31521,0.03484,-8.577305394,0.948045176,-3.814630109,9.52535057,0.763825056,1.30920031,13.5311161,2.724677482,1.6396491,1.725814277,13.35357521,14.24489152,-1060.316777,-1059.986493,-1060.284341,8.987490038,-0.88262897,4.935059504,4.052430534,1.663829303,0.601023193,29.5
00001289_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,93.28207397,74.75257111,-0.28861,0.0428,-7.853482154,1.16464792,-3.344417117,9.018130074,0.620146625,1.612521878,14.52559849,3.448500722,1.827630101,1.994131209,13.54155622,14.51320845,-1176.356164,-1176.079025,-1176.323688,7.541340185,-0.883717426,4.212528806,3.328811379,1.315241475,0.760316656,39.6
00001291_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-18.37635803,117.6260834,-0.31483,0.01983,-8.566965062,0.539602062,-4.0136815,9.106567124,0.884506695,1.130573692,12.94546363,2.735017814,1.64737697,1.787537469,13.36130309,14.30661471,-1781.040544,-1780.718282,-1781.028401,8.769200187,-0.33042803,4.549814108,4.219386078,1.956477611,0.511122639,31.9
00001292_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-15.84544182,114.4069366,-0.31269,0.02317,-8.508732666,0.630488138,-3.939122264,9.139220804,0.848906299,1.177986312,13.10091257,2.79325021,1.647276085,1.755890813,13.3612022,14.27496806,-1159.570688,-1159.261941,-1159.553393,8.401438116,-0.470621163,4.436029639,3.965408476,1.772357904,0.564220126,34.3
00001293_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)cc(F)c3)[C]N21,-15.64938259,114.3936234,-0.3126,0.02601,-8.50628364,0.707768514,-3.899257563,9.214052154,0.82505554,1.212039617,13.21256111,2.795699236,1.644465119,1.778339679,13.35839123,14.29741692,-1060.330369,-1060.022942,-1060.310016,8.365519068,-0.553833624,4.459676346,3.905842722,1.710394004,0.584660609,35.5
00001294_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-21.4913311,121.7199326,-0.3401,-0.04546,-9.25459714,-1.237030244,-5.245813692,8.017566896,1.71614167,0.582702476,11.14919086,2.047385736,1.723354717,1.745206507,13.43728083,14.26428375,-1270.858665,-1270.527701,-1270.904681,9.00599379,1.252159782,3.876917004,5.129076786,3.392828458,0.294739334,33.7
00001295_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Br)cc3)[C]N21,-19.41155434,117.1934967,-0.29939,0.02803,-8.146821046,0.762735542,-3.692042752,8.909556588,0.764975201,1.307231919,13.52466245,3.15516183,1.645009464,1.761523571,13.35893558,14.28060082,-3435.431512,-3435.137263,-3435.39265,8.006927239,-1.057489427,4.532208333,3.474718906,1.33198549,0.750758929,35.3
00001296_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C#N)cc3)[C]N21,-19.22984314,118.9319839,-0.31534,0.00027,-8.580842876,0.007347078,-4.286747899,8.588189954,1.069853348,0.934707548,12.30328896,2.72114,1.663509926,1.774654936,13.37743604,14.29373218,-954.060606,-953.750994,-954.06469,8.424975977,0.111131358,4.15692231,4.268053667,2.191078008,0.456396348,31.2
00001297_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,90.97257996,125.7437515,-0.28881,0.04356,-7.858924434,1.185328584,-3.336797925,9.044253018,0.615541182,1.624586671,14.5651546,3.443058442,1.742539783,1.869570113,13.4564659,14.38864736,-1019.084474,-1018.804331,-1019.049288,7.62308323,-0.95746032,4.290271775,3.332811455,1.294513818,0.772490788,35.2
00001298_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-6.620594025,115.8489609,-0.31341,0.01876,-8.528324874,0.510485864,-4.008919505,9.038810738,0.889023792,1.124829289,12.9266298,2.773658002,1.679640265,1.784972172,13.39356638,14.30404942,-1198.9248,-1198.618546,-1198.886244,8.333600096,-1.049162738,4.691381417,3.642218679,1.413843357,0.707291932,36.6
00001299_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Cl)cc3)[C]N21,-19.04506111,117.8666763,-0.29908,0.02895,-8.138385512,0.78777003,-3.675307741,8.926155542,0.756646404,1.321621294,13.57184004,3.163597364,1.644650038,1.763792395,13.35857615,14.28286964,-1321.428565,-1321.134291,-1321.387266,8.007607524,-1.123803609,4.565705566,3.441901957,1.297355788,0.770798581,34
00001300_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(F)cc3)[C]N21,-19.28045082,117.4374008,-0.29933,0.03691,-8.145188362,1.004372774,-3.570407794,9.149561136,0.696635151,1.435471635,13.94511438,3.156794514,1.641584706,1.769315957,13.35551082,14.2883932,-961.071741,-960.77654,-961.027893,8.032832491,-1.193165467,4.612998979,3.419833512,1.267641864,0.788866342,35.4
00001301_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(O)cc3)[C]N21,-20.58283997,119.0159378,-0.28642,0.04229,-7.793889188,1.150770106,-3.321559541,8.944659294,0.616723199,1.621472975,14.55494592,3.508093688,1.64748645,1.781991712,13.36141257,14.30106896,-937.053762,-936.770617,-937.018213,7.704771853,-0.967338059,4.336054956,3.368716897,1.308591986,0.764180135,38.6
00001302_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-20.94094086,119.59758,-0.3222,-0.02502,-8.76751308,-0.680829228,-4.724171154,8.086683852,1.379910078,0.724684902,11.6147002,2.534469796,1.685099976,1.765232602,13.39902609,14.28430985,-1066.341164,-1066.026518,-1066.365535,8.561958164,0.663169029,3.949394568,4.612563597,2.693544868,0.37125797,39
00001303_LB-C,CC(C)[C@@H]1C[C@@H](CCO)C2=NN(c3ccccc3)[C]N21,-19.7035141,118.3825836,-0.29951,0.03785,-8.150086414,1.02995149,-3.560067462,9.180037904,0.690306536,1.4486318,13.98826183,3.151896462,1.641220335,1.7998593,13.35514645,14.31893655,-861.819678,-861.525398,-861.764698,8.007770792,-1.496082772,4.751926782,3.25584401,1.115391788,0.896545959,31.3
00001304_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(C(C)C)N=C12,157.2357178,38.50255966,-0.30234,0.07905,-8.227094676,2.15106117,-3.038016753,10.37815585,0.444662131,2.248898501,16.61204867,3.0748882,1.841777893,2.990759351,13.55570401,15.5098366,-1354.029238,-1353.735347,-1353.957652,7.997185557,-1.94795528,4.972570419,3.024615139,0.919876036,1.087103001,35.8
00001305_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(C)N=C12,154.611084,27.07537651,-0.30798,0.07932,-8.380566972,2.158408248,-3.111079362,10.53897522,0.459191458,2.177740858,16.37874834,2.921415904,1.79723381,2.879188461,13.51115993,15.39826571,-1275.385658,-1275.081449,-1275.31265,8.277952783,-1.986649891,5.132301337,3.145651446,0.964004485,1.037339572,28.5
00001306_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(C3CCCCC3)N=C12,137.9507446,46.58538818,-0.30536,0.07698,-8.309273104,2.094733572,-3.107269766,10.40400668,0.464009958,2.155126163,16.30460288,2.992709772,1.879902139,2.902705523,13.59382825,15.42178277,-1470.763775,-1470.468043,-1470.696059,8.047281745,-1.842647162,4.944964454,3.102317291,0.973148813,1.027592067,40.4
00001307_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(Cc3ccccc3)N=C12,157.5297394,41.52453232,-0.31026,0.0533,-8.442608964,1.45036762,-3.496120672,9.892976584,0.617754406,1.618766276,14.54607162,2.859373912,1.865513348,2.836781012,13.57943946,15.35585826,-1506.436445,-1506.134165,-1506.385835,8.225461992,-1.377168954,4.801315473,3.424146519,1.220996563,0.819003124,28.1
00001308_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(Cc3ccccn3)N=C12,157.3703461,39.92878342,-0.30805,0.03851,-8.38247177,1.047911014,-3.667280378,9.430382784,0.713064659,1.402397366,13.83667575,2.919511106,1.859776995,2.730159873,13.57370311,15.24923712,-1522.473828,-1522.177525,-1522.437979,8.062819454,-0.975501479,4.519160466,3.543658988,1.389364144,0.719753712,55.5
00001309_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N([C@H](C)C3CCCCC3)N=C12,136.1203461,49.98946762,-0.30805,0.07962,-8.38247177,2.166571668,-3.107950051,10.54904344,0.457830778,2.184213139,16.39996862,2.919511106,1.913350282,1.991679736,13.6272764,14.51075698,-1549.402911,-1549.08602,-1549.333473,8.623047757,-1.889505193,5.256276475,3.366771282,1.07824892,0.927429633,36.1
00001310_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,140.2423706,60.71246719,-0.28475,0.01706,-7.74844615,0.464226484,-3.642109833,8.212672634,0.807591184,1.238250268,13.29849642,3.553536726,1.918709761,2.018336063,13.63263588,14.53741331,-1699.388767,-1699.110607,-1699.37836,7.569123024,-0.28318904,3.926156032,3.642966992,1.690102023,0.591680257,35.8
00001311_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N([C@H](C)c3ccccc3)N=C12,148.0727539,48.10387802,-0.30971,0.05406,-8.427642694,1.471048284,-3.478297205,9.898690978,0.611118757,1.636343164,14.60369992,2.874340182,1.882097647,1.954494854,13.59602376,14.4735721,-1545.75376,-1545.436983,-1545.703571,8.619945658,-1.365712955,4.992829306,3.627116352,1.317486762,0.759020909,35.1
00001312_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,171.814621,39.27636337,-0.3177,0.01902,-8.64506178,0.517560828,-4.063750476,9.162622608,0.901164909,1.109674811,12.87694372,2.656921096,1.856319539,1.893655676,13.57024565,14.41273292,-2845.945539,-2845.616918,-2845.93379,8.942237479,-0.319706739,4.630972109,4.31126537,2.006815055,0.498302022,33.7
00001313_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,167.9965973,40.77904129,-0.32342,0.02483,-8.800710988,0.675659062,-4.062525963,9.47637005,0.870803753,1.148364367,13.00379286,2.501271888,1.850033539,2.521100453,13.56395965,15.0401777,-1963.355619,-1963.041921,-1963.300616,8.536161757,-1.496708634,5.016435196,3.519726561,1.234788708,0.809855155,33.4
00001314_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3c(F)cccc3F)N=C12,166.84198,41.96885681,-0.31609,0.03472,-8.601251426,0.944779808,-3.828235809,9.546031234,0.767616879,1.302733209,13.5099128,2.70073145,1.84912461,1.904297721,13.56305072,14.42337497,-1665.61719,-1665.292232,-1665.58594,8.842562121,-0.85035625,4.846459186,3.996102936,1.647474791,0.606989561,37.4
00001315_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,129.922699,60.69800568,-0.29147,0.04298,-7.931306758,1.169545972,-3.380880393,9.10085273,0.627982485,1.592401099,14.45962969,3.370676118,1.974489899,2.090385189,13.68841601,14.60946243,-1781.658623,-1781.379427,-1781.626847,7.597314034,-0.864669446,4.23099174,3.366322294,1.339180798,0.746725163,34.8
00001316_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,159.2581635,47.21850586,-0.32623,0.01014,-8.877175022,0.275923596,-4.300625713,9.153098618,1.010334439,0.989771269,12.4838231,2.424807854,1.892627506,1.943983421,13.60655362,14.46306067,-2141.326995,-2141.009798,-2141.32405,8.631374446,-0.080137573,4.355756009,4.275618436,2.098477621,0.476535937,35.2
00001317_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,167.3350067,43.56272507,-0.31397,0.02082,-8.543563258,0.566541348,-3.988510955,9.110104606,0.873108506,1.145333018,12.99385416,2.758419618,1.853412159,1.938285468,13.56733827,14.45736271,-2386.33873,-2386.033556,-2386.326562,8.304211784,-0.331108315,4.317660049,3.986551734,1.840417558,0.543354955,36
00001318_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,167.1135254,41.66481018,-0.30969,0.02699,-8.427098466,0.734435686,-3.84633139,9.161534152,0.807411997,1.238525071,13.2993974,2.87488441,1.852192828,1.928206447,13.56611894,14.44728369,-1764.871618,-1764.567628,-1764.852337,8.271993486,-0.524663003,4.398328245,3.873665241,1.705793834,0.586237317,59.9
00001319_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3cc(F)cc(F)c3)N=C12,165.9576111,41.78130341,-0.31351,0.02459,-8.531046014,0.669128326,-3.930958844,9.20017434,0.839790468,1.19077322,13.14283624,2.770936862,1.852313061,1.939218881,13.56623918,14.45829613,-1665.628906,-1665.321598,-1665.611333,8.362280911,-0.478185932,4.420233422,3.94204749,1.757796131,0.568894187,38.5
00001320_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,163.6013641,43.60454559,-0.33754,-0.04588,-9.184935956,-1.248459032,-5.216697494,7.936476924,1.714484462,0.583265712,11.15103751,2.11704692,1.90237538,1.916971938,13.61630149,14.43604918,-1876.161441,-1875.833136,-1876.208448,8.933638677,1.27912628,3.827256199,5.106382478,3.406505949,0.293555924,41.8
00001321_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3ccc(Br)cc3)N=C12,165.9650879,42.78759384,-0.29737,0.03076,-8.091854018,0.837022664,-3.627415677,8.928876682,0.736830901,1.357163495,13.68837014,3.210128858,1.851251559,1.930998078,13.56517767,14.45007532,-4040.733857,-4040.443286,-4040.694677,7.906843709,-1.066142652,4.486493181,3.420350529,1.30377973,0.767000726,60.4
00001322_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3ccc(C#N)cc3)N=C12,159.2577515,39.98364258,-0.31449,0.0009,-8.557713186,0.02449026,-4.266611463,8.582203446,1.060565244,0.94289343,12.33012752,2.74426969,1.86361041,1.938491044,13.57753652,14.45756829,-1559.360755,-1559.053018,-1559.365056,8.373954602,0.117036231,4.128459185,4.245495417,2.182924733,0.458100998,30.9
00001323_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,142.569931,52.49466324,-0.28993,0.04223,-7.889401202,1.149137422,-3.37013189,9.038538624,0.62829786,1.591601791,14.45700904,3.412581674,1.915382455,2.003667335,13.62930857,14.52274458,-1624.387044,-1624.106481,-1624.354243,7.634512018,-0.892561131,4.263536575,3.370975443,1.332634919,0.750393064,33
00001324_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,160.8616028,38.11399078,-0.3174,0.01434,-8.63689836,0.390211476,-4.123343442,9.027109836,0.941716754,1.061890421,12.72027588,2.665084516,1.871824822,1.936188414,13.58575094,14.45526566,-1804.232743,-1803.92513,-1804.226724,8.370580388,-0.163785417,4.267182902,4.103397486,1.972949287,0.5068554,47.1
00001325_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3ccc(Cl)cc3)N=C12,166.3501129,43.18780899,-0.29725,0.0312,-8.08858865,0.84899568,-3.619796485,8.93758433,0.733023942,1.364211921,13.7114794,3.213394226,1.849457384,1.932614055,13.5633835,14.4516913,-1926.726316,-1926.435244,-1926.703238,7.920476621,-0.627984689,4.274230655,3.646245966,1.555263475,0.642977872,52.2
00001326_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3ccc(F)cc3)N=C12,160.5934906,39.0316925,-0.29745,0.03817,-8.09403093,1.038659138,-3.527685896,9.132690068,0.681319945,1.467739214,14.05090818,3.207951946,1.849407803,1.935831455,13.56333392,14.4549087,-1566.384198,-1566.093367,-1566.354367,7.913918673,-0.811743273,4.362830973,3.5510877,1.44518822,0.691951392,37.5
00001327_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3ccc(O)cc3)N=C12,165.5334778,43.51942062,-0.27904,0.0492,-7.593069056,1.33880088,-3.127134088,8.931869936,0.547419951,1.826751104,15.22797911,3.70891382,1.851793123,1.950406935,13.56571924,14.46948418,-1542.348204,-1542.073981,-1542.296499,7.461991742,-1.406965437,4.43447859,3.027513153,1.033473914,0.967610296,57.5
00001328_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,160.8117371,39.25810242,-0.32159,-0.02482,-8.750914126,-0.675386948,-4.713150537,8.075527178,1.375376957,0.7270734,11.62253122,2.55106875,1.877008681,1.934332247,13.5909348,14.45340949,-1671.653486,-1671.341736,-1671.679025,8.48315395,0.694951945,3.894101003,4.589052947,2.704013961,0.369820576,37.3
00001329_LB-C,CC(C)[C@@H]1C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]N(c3ccccc3)N=C12,165.9010773,43.30863953,-0.29863,0.03875,-8.126140382,1.05444175,-3.535849316,9.180582132,0.680906189,1.468631092,14.05383232,3.175842494,1.849597575,1.955338541,13.56352369,14.47441579,-1467.119141,-1466.826709,-1467.064107,7.957484125,-1.497552188,4.727518156,3.229965969,1.103399269,0.90629025,33.4
00001330_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(C(C)C)N=C12,49.67293549,180.0373993,-0.30383,0.0514,-8.267639662,1.39866596,-3.434486851,9.666305622,0.610145199,1.638954141,14.61226037,3.034343214,1.694298018,2.97678927,13.40822413,15.49586652,-940.451791,-940.15121,-940.400535,8.179229823,-1.394747518,4.786988671,3.392241152,1.201935165,0.831991632,26.3
00001331_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(C)N=C12,-34.51292038,111.1249008,-0.29887,0.05563,-8.132671118,1.513770182,-3.309450468,9.6464413,0.567694451,1.761510964,15.01408014,3.169311758,1.636119924,1.796195482,13.35004604,14.31527273,-861.806894,-861.509934,-861.751091,8.080697344,-1.518477754,4.799587549,3.281109795,1.121521524,0.891645839,30.7
00001332_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(C3CCCCC3)N=C12,81.51908875,116.9138031,-0.29574,0.05748,-8.047499436,1.564111272,-3.241694082,9.611610708,0.546660744,1.829288111,15.23629704,3.25448344,1.749479239,2.617909459,13.46340535,15.1369867,-1057.190802,-1056.900187,-1057.133633,7.908041011,-1.555648527,4.731844769,3.176196242,1.065992553,0.938092858,42.5
00001333_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-16.89513588,41.52027893,-0.30354,0.05013,-8.259748356,1.364107482,-3.447820437,9.623855838,0.617604106,1.619160219,14.54736322,3.04223452,1.726764649,1.871136702,13.44069076,14.39021395,-1092.862458,-1092.559818,-1092.815005,8.235258096,-1.291262564,4.76326033,3.471997766,1.265390473,0.790269898,30.3
00001334_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-16.38993645,40.82933044,-0.30449,0.03421,-8.285599186,0.930901994,-3.677348596,9.21650118,0.733623988,1.363096105,13.70782104,3.01638369,1.719924387,1.863979511,13.4338505,14.38305676,-1108.901943,-1108.598303,-1108.868599,8.262469496,-0.907336922,4.584903209,3.677566287,1.474894145,0.67801476,28.9
00001335_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,92.96994019,89.52212524,-0.30343,0.05138,-8.256755102,1.398121732,-3.429316685,9.654876834,0.609029671,1.641956127,14.62210281,3.045227774,1.795587533,2.952541862,13.50951365,15.47161911,-1135.82951,-1135.534484,-1135.778572,8.028070496,-1.386094293,4.707082395,3.320988102,1.171528459,0.853585751,36.1
00001336_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-78.48075104,-6.36029768,-0.28767,0.01422,-7.827903438,0.386946108,-3.720478665,8.214849546,0.842496349,1.186948764,13.13029723,3.474079438,1.800149225,1.921269969,13.51407534,14.44034721,-1285.814787,-1285.533128,-1285.806559,7.664335713,-0.223895399,3.944115556,3.720220157,1.754517308,0.56995733,36.9
00001337_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,-53.01689529,21.51600456,-0.29472,0.04891,-8.019743808,1.330909574,-3.344417117,9.350653382,0.598093277,1.671980004,14.72054031,3.282239068,1.748942805,1.907870862,13.46286892,14.42694811,-1132.18737,-1131.897173,-1132.143844,7.896666646,-1.184403396,4.540535021,3.356131625,1.240340558,0.806230187,29
00001338_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,15.65207577,40.89135742,-0.30603,0.02094,-8.327504742,0.569806716,-3.878849013,8.897311458,0.845506518,1.182722993,13.11644244,2.974478134,1.713320558,1.850441088,13.42724667,14.36951833,-2432.367311,-2432.063353,-2432.318525,8.271122721,-1.32753536,4.799329041,3.47179368,1.255732964,0.796347654,30.2
00001339_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,18.09520531,43.07095337,-0.30439,0.0238,-8.282878046,0.64763132,-3.817623363,8.930509366,0.815980788,1.22551905,13.25675533,3.01910483,1.705537981,1.847757985,13.4194641,14.36683523,-1549.773371,-1549.470263,-1549.752597,8.247993031,-0.565289624,4.406641327,3.841351704,1.67428908,0.597268424,34.6
00001340_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,16.39677238,43.06786728,-0.29928,0.03611,-8.143827792,0.982603654,-3.580612069,9.126431446,0.70239846,1.423693326,13.90649754,3.158155084,1.702130197,1.84003104,13.41605631,14.35910829,-1252.040469,-1251.743067,-1252.007422,8.092724783,-0.899255136,4.495989959,3.596734823,1.438671072,0.695085916,34.9
00001341_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-80.27304077,73.04064941,-0.29172,0.04521,-7.938109608,1.230227394,-3.353941107,9.168337002,0.613465722,1.630082929,14.58317486,3.363873268,1.870696405,2.008174262,13.58462252,14.52725151,-1368.084771,-1367.805012,-1368.050643,7.612634053,-0.928670659,4.270652356,3.341981697,1.307627118,0.764744006,34.6
00001342_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,15.83256054,45.71453476,-0.31249,0.00737,-8.503290386,0.200548018,-4.151371184,8.703838404,0.990016238,1.010084443,12.5504227,2.79869249,1.763328564,1.869501411,13.47725468,14.38857866,-1727.75429,-1727.442828,-1727.753785,8.475317067,-0.013741757,4.244529412,4.230787655,2.108545194,0.474260643,33.2
00001343_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,15.01293564,41.82334137,-0.31045,0.01805,-8.44777913,0.49116577,-3.97830668,8.9389449,0.885279203,1.129587136,12.94222907,2.854203746,1.711114714,1.83379444,13.42504083,14.35287169,-1972.76829,-1972.459438,-1972.758528,8.404295313,-0.265637687,4.3349665,4.069328813,1.909984424,0.523564479,31.6
00001344_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,16.93593979,43.03064346,-0.30949,0.02146,-8.421656186,0.583956644,-3.918849771,9.00561283,0.852656217,1.172805617,13.08392693,2.88032669,1.714043714,1.811160772,13.42796983,14.33023802,-1351.297159,-1350.987108,-1351.250168,8.436921781,-1.278690897,4.857806339,3.579115442,1.318503297,0.758435722,33.2
00001345_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,16.29285812,42.99028015,-0.30828,0.02209,-8.388730392,0.601099826,-3.893815283,8.989830218,0.843274961,1.185852831,13.12670406,2.913252484,1.713603419,1.83827566,13.42752953,14.35735291,-1252.056081,-1251.745267,-1252.007984,8.45768408,-1.308786706,4.883235393,3.574448687,1.308219079,0.764397964,33.2
00001346_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-32.4422493,8.392582893,-0.31335,-0.0468,-8.52669219,-1.27349352,-4.900092855,7.25319867,1.655194562,0.604158582,11.21953772,2.775290686,1.773506597,1.844456578,13.48743271,14.36353382,-1462.589851,-1462.281245,-1462.638237,8.397601308,1.3166508,3.540475254,4.857126054,3.331709985,0.300146173,35.3
00001347_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-2.980985403,52.00606155,-0.30044,0.02626,-8.175393016,0.714571364,-3.730410826,8.88996438,0.782678329,1.277664096,13.42772019,3.12658986,1.709647602,1.808389131,13.42357372,14.32746638,-3627.158556,-3626.863646,-3627.121126,8.024913974,-1.018522702,4.521718338,3.503195636,1.357048222,0.73689349,32.7
00001348_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,-3.066211462,52.08343124,-0.31517,-0.00041,-8.576216938,-0.011156674,-4.293686806,8.565060264,1.076218136,0.929179658,12.28516499,2.725765938,1.725196073,1.821827055,13.43912219,14.3409043,-1145.783945,-1145.474138,-1145.789243,8.4302822,0.144165997,4.143058101,4.287224098,2.21820332,0.450815302,32.8
00001349_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-74.88449097,37.58769608,-0.29263,0.03878,-7.962871982,1.055258092,-3.453806945,9.018130074,0.66137782,1.511995066,14.1960072,3.339110894,1.796560398,1.901256658,13.51048651,14.4203339,-1210.813967,-1210.530213,-1210.762874,7.721343596,-1.39031206,4.555827828,3.165515768,1.099744158,0.909302398,33.9
00001350_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,15.52428055,44.67881012,-0.31023,0.0189,-8.441792622,0.51429546,-3.963748581,8.956088082,0.877129762,1.140082167,12.9766385,2.860190254,1.733661531,1.839974403,13.44758765,14.35905165,-1390.653336,-1390.346812,-1390.640677,8.340947174,-0.344469113,4.342708143,3.998239031,1.840546822,0.543316795,31.1
00001351_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,14.44483089,42.16108704,-0.30125,0.0274,-8.19743425,0.74559236,-3.725920945,8.94302661,0.776162674,1.288389707,13.46288562,3.104548626,1.706661109,1.809474763,13.42058722,14.32855201,-1513.158297,-1512.862235,-1513.138138,8.056261507,-0.548554613,4.30240806,3.753853447,1.63761962,0.610642415,30.9
00001352_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,14.48086071,42.53843307,-0.29786,0.03955,-8.105187604,1.07621087,-3.514488367,9.181398474,0.672644179,1.486670116,14.1129758,3.196795272,1.704437272,1.821481573,13.41836339,14.34055882,-1152.79811,-1152.504885,-1152.76492,7.979062765,-0.903146366,4.441104565,3.5379582,1.409238179,0.709603256,35.8
00001353_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,11.9301796,41.12137985,-0.28397,0.04338,-7.727221258,1.180430532,-3.273395363,8.90765179,0.601455774,1.662632638,14.68989365,3.574761618,1.710398524,1.832796832,13.42432464,14.35187408,-1128.779736,-1128.499502,-1128.743699,7.625559468,-0.980617222,4.303088345,3.322471123,1.282661832,0.779628718,32.6
00001354_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,12.31101036,40.63831711,-0.31265,-0.02407,-8.50764421,-0.654978398,-4.581311304,7.852665812,1.33638778,0.748285801,11.69207906,2.794338666,1.742020245,1.833111607,13.45594636,14.35218885,-1258.071654,-1257.758617,-1258.095398,8.518175022,0.646107482,3.93603377,4.582141252,2.667154257,0.374931445,31.2
00001355_LB-C,CC(C)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccccc3)N=C12,11.94454002,41.78170776,-0.30057,0.03558,-8.178930498,0.968181612,-3.605374443,9.14711211,0.710537092,1.407386063,13.85303189,3.123052378,1.705054598,1.840182754,13.41898071,14.35926,-1053.546395,-1053.250661,-1053.517297,8.047336168,-0.791797317,4.419566742,3.627769425,1.488914159,0.671630392,33.8
00001356_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C(C)C)[C]N21,49.94807053,177.35849,-0.30319,0.04521,-8.250224366,1.230227394,-3.509998486,9.48045176,0.649762779,1.539023212,14.28462278,3.05175851,1.685786869,2.99558543,13.39971298,15.51466268,-865.232502,-864.935264,-865.189111,8.088262113,-1.180729857,4.634495985,3.453766128,1.286925321,0.777045866,30.5
00001357_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C)[C]N21,-29.80070114,126.7613068,-0.30595,0.04368,-8.32532783,1.188593952,-3.568366939,9.513921782,0.669189999,1.494343911,14.13813541,2.976655046,1.630435006,1.721142842,13.34436112,14.24022009,-786.594305,-786.270778,-786.552531,8.803622608,-1.136729024,4.970175816,3.833446792,1.478349545,0.676430012,29
00001358_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C3CCCCC3)[C]N21,81.92319489,115.3254089,-0.3025,0.04537,-8.2314485,1.234581218,-3.498433641,9.466029718,0.646471557,1.546858465,14.31031176,3.070534376,1.744227043,3.01715966,13.45815316,15.53623691,-981.967916,-981.672945,-981.924603,8.026573869,-1.178607368,4.602590619,3.423983251,1.273593751,0.785179732,30.4
00001359_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccc3)[C]N21,-23.65707779,47.34208298,-0.30781,0.04443,-8.375941034,1.209002502,-3.583469266,9.584943536,0.669865813,1.492836298,14.13319249,2.926041842,1.720651066,1.821554242,13.43457718,14.34063149,-1017.645848,-1017.327949,-1017.603601,8.650476849,-1.149600016,4.900038432,3.750438416,1.435273265,0.696731434,34
00001360_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-21.88537407,51.49943542,-0.31127,0.03617,-8.470092478,0.984236338,-3.74292807,9.454328816,0.740904553,1.349701518,13.663905,2.831890398,1.711589877,2.786781868,13.42551599,15.30585911,-1033.684691,-1033.380884,-1033.649224,8.2670138,-0.965106724,4.616060262,3.650953538,1.443813662,0.692610152,30.3
00001361_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN([C@H](C)C3CCCCC3)[C]N21,93.12741852,88.21173859,-0.30251,0.04513,-8.231720614,1.228050482,-3.501835066,9.459771096,0.648157799,1.54283417,14.29711754,3.070262262,1.788847256,3.005118349,13.50277337,15.52419559,-1060.612222,-1060.318153,-1060.569284,8.002029187,-1.168403093,4.58521614,3.416813047,1.273071,0.785502144,31.8
00001362_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-78.29415131,-5.6273036,-0.28331,0.01905,-7.709261734,0.51837717,-3.595442282,8.227638904,0.78559629,1.272918434,13.41216087,3.592721142,1.791479671,1.931071358,13.50540579,14.4501486,-1210.600023,-1210.321737,-1210.585943,7.57255166,-0.383136512,3.977844086,3.594707574,1.624236931,0.615673724,39.8
00001363_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN([C@H](C)c3ccccc3)[C]N21,-41.59727478,53.59174728,-0.30565,0.04299,-8.31716441,1.169818086,-3.573673162,9.486982496,0.673087564,1.485690799,14.10976497,2.984818466,1.745692943,2.922172135,13.45961906,15.44124938,-1056.962851,-1056.666681,-1056.922434,8.059200338,-1.099803154,4.579501746,3.479698592,1.322010883,0.756423425,36.5
00001364_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,2.543530464,55.06726837,-0.31574,0.01936,-8.591727436,0.526812704,-4.032457366,9.11854014,0.891629151,1.121542514,12.91585365,2.71025544,1.703494241,2.672445211,13.41742036,15.19152246,-2357.150208,-2356.844574,-2357.110745,8.316729028,-1.073843478,4.695286253,3.621442775,1.396597254,0.716026039,35.3
00001365_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,21.00918961,51.63115311,-0.32394,0.02202,-8.814860916,0.599195028,-4.107832944,9.414055944,0.896228554,1.115786811,12.89698276,2.48712196,1.699987341,2.471853173,13.41391346,14.99093042,-1474.559487,-1474.244657,-1474.540672,8.566965062,-0.511982491,4.539473776,4.027491286,1.786626254,0.559714153,38.9
00001366_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,3.753178835,57.52961731,-0.31171,0.03539,-8.482065494,0.963011446,-3.759527024,9.44507694,0.74822278,1.336500341,13.62062309,2.819917382,1.694955689,1.775720492,13.4088818,14.29479774,-1176.826962,-1176.502818,-1176.79437,8.820412042,-0.886873949,4.853642995,3.966769046,1.620973842,0.616913101,33.9
00001367_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,-91.49770355,73.10861206,-0.29055,0.04227,-7.90627227,1.150225878,-3.378023196,9.056498148,0.629991887,1.587322029,14.44297724,3.395710606,1.864926154,2.011083342,13.57885227,14.53016059,-1292.867751,-1292.589353,-1292.835525,7.575599337,-0.876914576,4.226256957,3.34934238,1.327190289,0.753471457,39.9
00001368_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-14.42386341,63.63620758,-0.32538,0.01014,-8.854045332,0.275923596,-4.289060868,9.129968928,1.007453764,0.992601383,12.49310203,2.447937544,1.75658145,1.825585539,13.47050757,14.34466278,-1652.538719,-1652.221891,-1652.535345,8.621333439,-0.091811264,4.356572351,4.264761088,2.087442336,0.479055149,33.5
00001369_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,2.767588377,54.484272,-0.31291,0.02017,-8.514719174,0.548853938,-3.982932618,9.063573112,0.875137876,1.142677089,12.98514632,2.787263702,1.701998339,1.81910762,13.41592445,14.33818487,-1897.551376,-1897.246979,-1897.53911,8.283068526,-0.333775032,4.308421779,3.974646747,1.833364695,0.545445215,34.8
00001370_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,0.352530897,59.00647736,-0.3113,0.02337,-8.47090882,0.635930418,-3.917489201,9.106839238,0.8425932,1.186812331,13.12984991,2.831074056,1.70171185,1.801251029,13.41563796,14.32032828,-1276.083177,-1275.776941,-1276.066677,8.33311029,-0.4489881,4.391049195,3.942061095,1.769491184,0.565134209,36.7
00001371_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,3.724957943,57.20242691,-0.31231,0.02415,-8.498392334,0.65715531,-3.920618512,9.155547644,0.839450032,1.191256135,13.14441955,2.803590542,1.700111337,1.818294718,13.41403745,14.33737196,-1176.839895,-1176.533353,-1176.821484,8.341436979,-0.500989085,4.421213032,3.920223947,1.738002182,0.575373271,39.2
00001372_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-5.847973824,53.24979019,-0.32817,-0.04482,-8.929965138,-1.219614948,-5.074790043,7.71035019,1.670059942,0.598780903,11.20190624,2.372017738,1.767571951,1.80340544,13.48149807,14.32248269,-1387.370115,-1387.043547,-1387.416005,8.886372475,1.248731146,3.818820665,5.067551811,3.362305226,0.297414997,33.3
00001373_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,2.954465151,52.94134521,-0.29793,0.02755,-8.107092402,0.74967407,-3.678709166,8.856766472,0.763986562,1.308923547,13.53020869,3.194890474,1.696899123,1.806618038,13.41082524,14.32569528,-3551.943948,-3551.651941,-3551.923609,7.94591928,-0.553452665,4.249685972,3.696233308,1.607429438,0.622111289,38.9
00001374_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C#N)cc3)[C]N21,-0.205331042,51.42892075,-0.3127,0.00233,-8.50900478,0.063402562,-4.222801109,8.572407342,1.040084103,0.96146071,12.39100295,2.792978096,1.715445253,1.821590102,13.42937137,14.34066735,-1070.571664,-1070.265465,-1070.574268,8.332103469,0.070858486,4.130622492,4.201480977,2.1367775,0.467994445,31.2
00001375_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-74.87481689,36.73818207,-0.28971,0.04339,-7.883414694,1.180702646,-3.351356024,9.06411734,0.619563206,1.614040327,14.53057693,3.418568182,1.787124863,1.900843773,13.50105098,14.41992102,-1135.596151,-1135.315835,-1135.561686,7.627790802,-0.937840901,4.282815852,3.344974951,1.306250118,0.76555017,38.7
00001376_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,1.022302628,62.24959564,-0.31327,0.01921,-8.524515278,0.522730994,-4.000892142,9.047246272,0.88464144,1.130401488,12.94489904,2.777467598,1.725883776,1.827723892,13.43980989,14.34680114,-1315.434394,-1315.128846,-1315.421568,8.314388847,-0.349013416,4.331701132,3.982687715,1.830897488,0.546180224,34
00001377_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,3.05541873,53.32442474,-0.2975,0.03,-8.0953915,0.816342,-3.63952475,8.9117335,0.743185397,1.345559269,13.65032406,3.206591376,1.696521192,1.81031914,13.41044731,14.32939639,-1437.940329,-1437.648435,-1437.91689,7.942844392,-0.637808005,4.290326198,3.652518193,1.554763966,0.643184446,35.3
00001378_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,-0.087723315,53.39649963,-0.29746,0.03521,-8.094303044,0.958113394,-3.568094825,9.052416438,0.703199017,1.422072523,13.90118351,3.207679832,1.696222493,1.815443656,13.41014861,14.3345209,-1077.586068,-1077.29352,-1077.555182,7.960640647,-0.8404513,4.400545974,3.560094673,1.440079726,0.694405998,31.2
00001379_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21,2.676547766,51.15378952,-0.27983,0.04103,-7.614566062,1.116483742,-3.24904116,8.731049804,0.604524582,1.654192452,14.66222132,3.687416814,1.700217393,1.832838109,13.41414351,14.35191535,-1053.561333,-1053.285517,-1053.522116,7.505339502,-1.067149474,4.286244488,3.219095014,1.208817269,0.827254893,35.1
00001380_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-3.980867386,52.92884064,-0.32178,-0.02508,-8.756084292,-0.682461912,-4.719273102,8.07362238,1.379277948,0.725017029,11.61578912,2.545898584,1.735804201,1.810006007,13.44973032,14.32908325,-1182.853482,-1182.5403,-1182.878469,8.522120675,0.679931252,3.921094712,4.601025963,2.699429811,0.370448602,35.6
00001381_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccccc3)[C]N21,-0.153306171,52.16322708,-0.29772,0.03636,-8.101378008,0.989406504,-3.555985752,9.090784512,0.695486437,1.43784256,13.9528878,3.200604868,1.695085438,1.842079211,13.40901155,14.36115646,-978.330332,-978.038666,-978.298397,7.936640192,-0.868996059,4.402818126,3.533822067,1.418171049,0.70513356,36.3
00001382_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(C(C)C)N=C12,49.95775986,177.1930237,-0.30381,0.04765,-8.267095434,1.29662321,-3.485236112,9.563718644,0.635049566,1.574680234,14.40152934,3.034887442,1.686050507,2.954883072,13.39997662,15.47396032,-865.232011,-864.934593,-865.186034,8.093160165,-1.251098538,4.672129352,3.421030814,1.252475151,0.798419034,33.3
00001383_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(C)N=C12,-29.81257439,126.7328186,-0.30633,0.0462,-8.335668162,1.25716668,-3.539250741,9.592834842,0.652898544,1.531631536,14.26038813,2.966314714,1.630632037,1.775777982,13.34455815,14.29485523,-786.594631,-786.267883,-786.550101,8.891270527,-1.211723642,5.051497085,3.839773443,1.459355498,0.685233996,25.8
00001384_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(C3CCCCC3)N=C12,82.43138123,114.5032196,-0.29564,0.05768,-8.044778296,1.569553552,-3.237612372,9.614331848,0.545130646,1.834422641,15.25313132,3.25720458,1.742120515,2.83096866,13.45604663,15.35004591,-981.976441,-981.689129,-981.921905,7.818161757,-1.48400091,4.651081334,3.167080423,1.078286713,0.927397127,40
00001385_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-23.45410538,46.89212036,-0.30965,0.04539,-8.42601001,1.235125446,-3.595442282,9.661135456,0.669031361,1.494698244,14.13929714,2.875972866,1.722551292,2.83179569,13.43647741,15.35087294,-1017.645558,-1017.343734,-1017.602341,8.213053594,-1.175995074,4.694524334,3.51852926,1.318562571,0.758401627,28.2
00001386_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-22.11852264,51.70318222,-0.30419,0.03929,-8.277435766,1.069135906,-3.60414993,9.346571672,0.69490168,1.4390525,13.95685475,3.02454711,1.709696327,2.670973687,13.42362244,15.19005093,-1033.683382,-1033.387508,-1033.638835,8.051145764,-1.212186236,4.631666,3.419479764,1.262271703,0.792222465,42.8
00001387_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,92.40761566,87.52178192,-0.2967,0.05638,-8.07362238,1.534178732,-3.269721824,9.607801112,0.556375006,1.79734889,15.13157982,3.228360496,1.786919318,2.830778996,13.50084543,15.34985624,-1060.603373,-1060.315846,-1060.551216,7.824012208,-1.41926499,4.621638599,3.202373609,1.109476273,0.90132617,41.6
00001388_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-78.35397339,-5.951048374,-0.28569,0.01771,-7.774024866,0.481913894,-3.646055486,8.25593876,0.805100485,1.24208098,13.31105595,3.52795801,1.792037471,1.934760294,13.50596359,14.45383754,-1210.597451,-1210.316572,-1210.584995,7.643110821,-0.338945198,3.99102801,3.652082811,1.67096157,0.598457809,49.4
00001389_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,-46.26882172,60.69796371,-0.30812,0.05258,-8.384376568,1.430775412,-3.476800578,9.81515198,0.615789867,1.623930587,14.56300354,2.917606308,1.741683848,2.773200608,13.45560996,15.29227785,-1056.966802,-1056.669344,-1056.913726,8.094248621,-1.444272266,4.769260444,3.324988177,1.159042006,0.8627815,38.5
00001390_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,5.555660248,54.22147369,-0.316,0.01811,-8.5988024,0.492798454,-4.053001973,9.091600854,0.903406631,1.106921253,12.86791579,2.703180476,1.699996825,2.538031991,13.41392294,15.05710924,-2357.146009,-2356.840128,-2357.13726,8.323450243,-0.238072539,4.280761391,4.042688852,1.908928303,0.523854143,45.2
00001391_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,21.02288246,51.83380127,-0.3241,0.0231,-8.81921474,0.62858334,-4.0953157,9.44779808,0.887593624,1.126641711,12.93257208,2.482768136,1.705482271,1.747348566,13.41940839,14.26642581,-1474.561583,-1474.222264,-1474.521604,9.233345037,-1.087884561,5.160614799,4.072730238,1.607088713,0.622243185,31.1
00001392_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,2.786768913,57.7482338,-0.3129,0.03586,-8.51444706,0.975800804,-3.769323128,9.490247864,0.748547195,1.33592111,13.618724,2.787535816,1.695085228,1.775830507,13.40901134,14.29490775,-1176.828719,-1176.503382,-1176.795837,8.852875242,-0.894765255,4.873820248,3.979054993,1.624278065,0.615658133,30.9
00001393_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-91.96595001,72.89515686,-0.29122,0.04099,-7.924503908,1.115395286,-3.404554311,9.039899194,0.641101732,1.559814848,14.35279108,3.377478968,1.865105237,2.002214277,13.57903135,14.52129152,-1292.871949,-1292.593073,-1292.841313,7.588606386,-0.83364845,4.211127418,3.377478968,1.354431135,0.738317345,35.1
00001395_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,5.230410099,54.18961334,-0.31529,0.01928,-8.579482306,0.524635792,-4.027423257,9.104118098,0.890813252,1.12256974,12.91922155,2.72250057,1.702833222,1.81469434,13.41675934,14.33377159,-1897.547746,-1897.241284,-1897.53717,8.339260067,-0.287787766,4.313523917,4.02573615,1.87857444,0.532318538,46.6
00001396_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,4.131621361,57.46443558,-0.31102,0.02393,-8.463289628,0.651168802,-3.906060413,9.11445843,0.836983792,1.194766267,13.15592801,2.838693248,1.701680576,1.802957386,13.41560669,14.32203463,-1276.082778,-1275.776392,-1276.065073,8.337192,-0.481777837,4.409484919,3.927707082,1.74928401,0.57166246,31.1
00001397_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,3.768154144,57.22382355,-0.31275,0.02459,-8.51036535,0.669128326,-3.920618512,9.179493676,0.837260205,1.194371826,13.15463478,2.791617526,1.700246415,1.822170207,13.41417253,14.34124745,-1176.841637,-1176.534623,-1176.823157,8.35428076,-0.502866672,4.428573716,3.925707044,1.739970562,0.574722367,31.1
00001398_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-5.900620461,53.10887146,-0.32185,-0.04432,-8.75798909,-1.206009248,-4.981999169,7.551979842,1.643298594,0.608532134,11.23387702,2.543993786,1.766042276,1.897173213,13.47996839,14.41625046,-1387.368624,-1387.055517,-1387.413984,8.52007982,1.234309104,3.642885358,4.877194462,3.264860609,0.30629179,48.9
00001399_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,3.066411734,53.05642319,-0.29798,0.02889,-8.108452972,0.786137346,-3.661157813,8.894590318,0.753496004,1.327147051,13.58995701,3.193529904,1.696731343,1.80748909,13.41065746,14.32656634,-3551.94445,-3551.652381,-3551.923635,7.947606387,-0.566405291,4.257005839,3.690600548,1.59977845,0.625086555,32.7
00001400_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,-31.01521683,15.02527237,-0.31359,0.00108,-8.533222926,0.029388312,-4.251917307,8.562611238,1.055682682,0.947254338,12.34442537,2.76875995,1.716091602,1.818522259,13.43001772,14.3375995,-1070.576883,-1070.270173,-1070.58107,8.346008494,0.113934132,4.116037181,4.229971313,2.173529601,0.460081151,31.7
00001401_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-75.00576019,36.53916168,-0.28923,0.03975,-7.870353222,1.08165315,-3.394350036,8.952006372,0.643521222,1.553950305,14.33356335,3.431629654,1.788037867,1.902770806,13.50196398,14.42184805,-1135.598098,-1135.318121,-1135.565259,7.618566138,-0.893595165,4.256080651,3.362485487,1.328253571,0.752868294,30.9
00001402_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,1.046100855,62.24439621,-0.31003,0.02033,-8.436350342,0.553207762,-3.94157129,8.989558104,0.864112788,1.157256337,13.03294643,2.865632534,1.725487997,2.242748007,13.43941411,14.76182525,-1315.433086,-1315.131362,-1315.419015,8.210332454,-0.382891609,4.296612031,3.913720422,1.782475056,0.561017668,45.9
00001403_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,3.143559456,53.31595612,-0.29773,0.03034,-8.101650122,0.825593876,-3.638028123,8.927243998,0.741284131,1.349010397,13.66163906,3.200332754,1.69671306,1.809807901,13.41063917,14.32888515,-1437.940973,-1437.648838,-1437.917825,7.949402339,-0.629889487,4.289645913,3.659756426,1.5611798,0.640541211,32.7
00001404_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-0.078409627,53.40127182,-0.29756,0.03714,-8.097024184,1.010631396,-3.543196394,9.10765558,0.689213628,1.450928942,13.99579334,3.204958692,1.696368941,1.815000999,13.41029506,14.33407825,-1077.585809,-1077.29319,-1077.554509,7.962572657,-0.85171682,4.407144738,3.555427918,1.434156175,0.69727413,32.6
00001405_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,2.690888405,51.15032196,-0.28022,0.04378,-7.625178508,1.191315092,-3.216931708,8.8164936,0.586891461,1.703892571,14.82517014,3.676804368,1.700660474,1.831907149,13.41458659,14.35098439,-1053.561936,-1053.28572,-1053.519594,7.516224062,-1.152185099,4.334204581,3.182019482,1.168062997,0.856118208,32.7
00001406_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-4.054105759,53.72917557,-0.32174,-0.02466,-8.754995836,-0.671033124,-4.71301448,8.083962712,1.373862441,0.72787491,11.62515908,2.54698704,1.735448015,1.811818188,13.44937413,14.33089543,-1182.854919,-1182.541366,-1182.879359,8.532216104,0.665046616,3.933584744,4.59863136,2.688058319,0.372015738,32.6
00001407_LB-C,CC(C)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccccc3)N=C12,0.865327299,50.35402298,-0.29617,0.04128,-8.059200338,1.123286592,-3.467956873,9.18248693,0.654872964,1.527013718,14.24524797,3.242782538,1.694215947,1.839793615,13.40814206,14.35887086,-978.328057,-978.038081,-978.292794,7.890652926,-0.959555598,4.425104262,3.465548664,1.357033285,0.736901601,45.2
00001408_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(C(C)C)[C]N21,-68.34435272,128.7307892,-0.31235,0.05119,-8.49948079,1.392951566,-3.553264612,9.892432356,0.638148887,1.567032427,14.37645493,2.802502086,1.542914069,2.760708316,13.25684018,15.27978556,-1054.468666,-1054.160715,-1054.421391,8.379777841,-1.286418935,4.833098388,3.546679453,1.30133241,0.768443168,30.7
00001409_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(C)[C]N21,-99.29212952,127.1583862,-0.3141,0.03683,-8.54710074,1.002195862,-3.772452439,9.549296602,0.745154224,1.342004068,13.63866783,2.754882136,1.467077489,2.697962293,13.1810036,15.21703954,-975.832268,-975.520823,-975.797467,8.474854473,-0.946983931,4.710919202,3.763935271,1.503656517,0.6650455,33.8
00001410_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(C3CCCCC3)[C]N21,-47.94609833,163.2789764,-0.31044,0.05127,-8.447507016,1.395128478,-3.526189269,9.842635494,0.631640315,1.583179504,14.42939539,2.85447586,1.622183334,2.762437287,13.33610945,15.28151453,-1171.203691,-1170.900802,-1171.157311,8.242033735,-1.262064732,4.752049233,3.489984501,1.281551518,0.780304175,41.2
00001411_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccc3)[C]N21,24.22260284,81.4875946,-0.31585,0.04757,-8.59472069,1.294446298,-3.650137196,9.889166988,0.673641246,1.484469672,14.10576133,2.707262186,1.592527358,1.747051665,13.30645347,14.26612891,-1206.879981,-1206.556076,-1206.832245,8.813908517,-1.29896339,5.056435954,3.757472563,1.396101938,0.716280075,33.5
00001412_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccn3)[C]N21,62.1567421,61.19310379,-0.32024,0.03305,-8.714178736,0.89933677,-3.907420983,9.613515506,0.794087175,1.259307582,13.36753578,2.58780414,1.58489406,1.736640187,13.29882018,14.25571743,-1222.921954,-1222.588281,-1222.889146,9.079709472,-0.892751611,4.986230542,4.09347893,1.680284296,0.595137384,27.4
00001413_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN([C@H](C)C3CCCCC3)[C]N21,55.20383835,99.14929199,-0.31123,0.05171,-8.469004022,1.407101494,-3.530951264,9.876105516,0.631201075,1.584281207,14.43300748,2.832978854,1.680471356,2.756705816,13.39439747,15.27578306,-1249.837903,-1249.534404,-1249.791596,8.258632689,-1.2600783,4.759355494,3.499277194,1.286407466,0.777358672,36.8
00001414_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-0.971596539,48.26263809,-0.28698,0.01618,-7.809127572,0.440280452,-3.68442356,8.249408024,0.822784916,1.21538446,13.22352765,3.492855304,1.690892634,1.871979998,13.40481875,14.39105724,-1399.837516,-1399.554542,-1399.825465,7.700118704,-0.327924581,4.014021643,3.686097061,1.692481102,0.590848547,33.5
00001415_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN([C@H](C)c3ccccc3)[C]N21,-24.67997551,105.0325394,-0.31407,0.05036,-8.546284398,1.370366104,-3.587959147,9.916650502,0.649082613,1.540635937,14.28991033,2.755698478,1.626587822,2.672286279,13.34051394,15.19136352,-1246.198532,-1245.892671,-1246.145894,8.322906015,-1.432353673,4.877629844,3.445276171,1.216772108,0.821846584,39.1
00001416_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,67.48396301,28.40010834,-0.32462,0.01542,-8.833364668,0.419599788,-4.20688244,9.252964456,0.956334586,1.045659139,12.66705934,2.468618208,1.581164417,2.446601341,13.29509053,14.96567859,-2546.385681,-2546.06979,-2546.37521,8.595836357,-0.284930569,4.440383463,4.155452894,1.944402876,0.514296709,35.5
00001417_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,66.30541229,9.478107452,-0.33381,0.01646,-9.083437434,0.447899644,-4.317768895,9.531337078,0.977991234,1.022504052,12.59114213,2.218545442,1.570819488,1.638046757,13.2847456,14.157124,-1663.797437,-1663.448511,-1663.783234,9.494764956,-0.386483514,4.940624235,4.554140721,2.098945064,0.476429811,32.9
00001418_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)cccc3F)[C]N21,62.6328125,27.47756767,-0.32048,0.03123,-8.720709472,0.849812022,-3.935448725,9.570521494,0.809138597,1.235882213,13.29073242,2.581273404,1.565087487,2.538417353,13.2790136,15.0574946,-1366.062154,-1365.748392,-1366.033113,8.537903287,-0.790246267,4.664074777,3.87382851,1.608737857,0.621605314,33.7
00001419_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,98.50722504,93.53678131,-0.29765,0.02478,-8.09947321,0.674298492,-3.712587359,8.773771702,0.785483448,1.273101301,13.41276043,3.202509666,1.781493655,1.93456062,13.49541977,14.45363787,-1482.104625,-1481.818278,-1482.087032,7.791902756,-0.47873016,4.135316458,3.656586298,1.616638471,0.618567489,42.3
00001420_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,49.01016998,66.48025513,-0.33396,0.00098,-9.087519144,0.026667172,-4.530425986,9.114186316,1.125978716,0.888116254,12.15053285,2.214463732,1.648697378,1.715277348,13.36262349,14.23435459,-1841.773571,-1841.447225,-1841.778128,8.880331544,0.12400235,4.378164597,4.502166947,2.314840702,0.431995169,33.7
00001421_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,66.14836884,29.27380562,-0.32018,0.01231,-8.712546052,0.334972334,-4.188786859,9.047518386,0.969654584,1.031295078,12.61996475,2.589436824,1.575734671,1.708891881,13.28966079,14.22796913,-2086.785318,-2086.472516,-2086.779733,8.511780343,-0.151975669,4.331878006,4.179902337,2.016629222,0.495876976,36.2
00001422_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,62.67858124,26.68166924,-0.3179,0.00844,-8.65050406,0.229664216,-4.210419922,8.880168276,0.998158783,1.001844613,12.52340726,2.651478816,1.573528576,1.688035401,13.28745469,14.20711265,-1465.319069,-1465.004505,-1465.315185,8.55972683,-0.105689078,4.332707954,4.227018876,2.061953952,0.484976883,34.5
00001423_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)cc(F)c3)[C]N21,57.97193527,32.62758255,-0.32038,0.01317,-8.717988332,0.358374138,-4.179807097,9.07636247,0.962433322,1.039033019,12.64533467,2.583994544,1.57301054,1.709445603,13.28693666,14.22852285,-1366.076606,-1365.760668,-1366.068248,8.597115293,-0.227432881,4.412274087,4.184841206,1.984565733,0.503888575,36.7
00001424_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,68.58493042,50.25382233,-0.34619,-0.04853,-9.420314566,-1.320569242,-5.370441904,8.099745324,1.780404512,0.561670111,11.0802333,1.88166831,1.665742477,1.67490698,13.37966859,14.19398423,-1576.605332,-1576.267618,-1576.654291,9.18967074,1.332242933,3.928713904,5.260956836,3.522484395,0.283890541,33.7
00001425_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Br)cc3)[C]N21,63.98421097,31.87555885,-0.30391,0.01929,-8.269816574,0.524907906,-3.872454334,8.79472448,0.852551015,1.172950336,13.08440142,3.032166302,1.568545381,1.695028181,13.2824715,14.21410543,-3741.178992,-3740.879659,-3741.166049,8.145269996,-0.35219715,4.248733573,3.896536423,1.786767261,0.559669982,35.5
00001426_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C#N)cc3)[C]N21,60.12089539,37.4494133,-0.32083,-0.00745,-8.730233462,-0.20272493,-4.466479196,8.527508532,1.169710727,0.854912225,12.04166877,2.571749414,1.594808357,1.70811685,13.30873447,14.2271941,-1259.808934,-1259.493386,-1259.820338,8.586502847,0.310318806,4.138092021,4.448410826,2.391000343,0.418234988,34.3
00001427_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,50.58179092,172.4948578,-0.2956,0.03108,-8.04368984,0.845730312,-3.598979764,8.889420152,0.72854332,1.372601975,13.73898737,3.258293036,1.685739875,1.816775964,13.39966599,14.33585321,-1324.832348,-1324.545061,-1324.784026,7.817481472,-1.314909271,4.566195371,3.251286101,1.157513033,0.863921158,35.5
00001428_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,43.76706696,55.95001984,-0.32235,0.00593,-8.77159479,0.161363602,-4.305115594,8.932958392,1.037395422,0.963952586,12.39917292,2.530388086,1.60801509,1.716758884,13.3219412,14.23583613,-1504.671908,-1504.356036,-1504.670567,8.595319341,-0.036490487,4.315904914,4.279414427,2.121616231,0.471338777,39
00001429_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Cl)cc3)[C]N21,64.5619812,31.06333923,-0.30464,0.01468,-8.289680896,0.399463352,-3.945108772,8.689144248,0.895593558,1.116577929,12.89957656,3.01230198,1.567775493,1.696558489,13.28170161,14.21563574,-1627.178164,-1626.877833,-1627.16862,8.172426973,-0.259705602,4.216066287,3.956360686,1.856326349,0.538698382,39
00001430_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(F)cc3)[C]N21,62.85683823,31.776371,-0.30446,0.0265,-8.284782844,0.7211021,-3.781840372,9.005884944,0.794053926,1.259360312,13.36770866,3.017200032,1.566107366,1.704099138,13.28003348,14.22317638,-1266.819325,-1266.518474,-1266.797505,8.186576901,-0.593752748,4.390164825,3.796412077,1.641481041,0.60920594,35.5
00001431_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(O)cc3)[C]N21,63.32661057,43.77384186,-0.28684,0.03034,-7.805317976,0.825593876,-3.48986205,8.630911852,0.705553326,1.417327313,13.88562568,3.4966649,1.571777388,1.732605345,13.2857035,14.25168259,-1242.798913,-1242.514955,-1242.77379,7.726894721,-0.683632002,4.205263362,3.521631359,1.47456727,0.678165059,36.4
00001432_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,66.79318237,46.92570496,-0.33024,-0.02943,-8.986292736,-0.800831502,-4.893562119,8.185461234,1.462773418,0.683632877,11.48010536,2.31569014,1.619494023,1.697748302,13.33342014,14.21682555,-1372.089674,-1371.76645,-1372.118508,8.795377554,0.784613508,4.005382023,4.789995531,2.864153413,0.349143309,36.5
00001433_LB-C,CC(C)[C@@H]1C[C@@H](Cl)C2=NN(c3ccccc3)[C]N21,62.94645309,43.18505859,-0.30515,0.02551,-8.30355871,0.694162814,-3.804697948,8.997721524,0.804410674,1.243146109,13.31454812,2.998424166,1.564919895,1.735453775,13.27884601,14.25453102,-1167.566155,-1167.265737,-1167.54529,8.174794365,-0.567765861,4.371280113,3.803514252,1.654746469,0.604322184,36.4
00001434_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(C(C)C)[C]N21,-68.26324463,128.7241364,-0.31214,0.06398,-8.493766396,1.740985372,-3.376390512,10.23475177,0.556926692,1.795568455,15.12574241,2.80821648,1.539632095,2.76543677,13.25355821,15.28451402,-694.11105,-693.802204,-694.051643,8.404132044,-1.61654764,5.010339842,3.393792202,1.149405617,0.870014889,30.9
00001435_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(C)[C]N21,-99.00683594,127.0205383,-0.31479,0.05635,-8.565876606,1.53336239,-3.516257108,10.099239,0.612128501,1.633643914,14.59485005,2.73610627,1.4609895,1.65825093,13.17491561,14.17732818,-615.474791,-615.127371,-615.420857,9.453784588,-1.467619648,5.460702118,3.99308247,1.45995032,0.684954814,34.8
00001436_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(C3CCCCC3)[C]N21,-48.85928726,162.4734802,-0.31036,0.06584,-8.445330104,1.791598576,-3.326865764,10.23692868,0.540593578,1.849818496,15.30360879,2.856652772,1.619039041,2.780210536,13.33296516,15.29928778,-810.855671,-810.551084,-810.795457,8.288238692,-1.63850724,4.963372966,3.324865726,1.11363101,0.897963501,36.9
00001437_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(Cc3ccccc3)[C]N21,24.48160934,81.28020477,-0.31578,0.04823,-8.592815892,1.312405822,-3.640205035,9.905221714,0.6688943,1.495004516,14.1403013,2.709166984,1.596718995,1.754912812,13.31064511,14.27399006,-846.522396,-846.19799,-846.476289,8.827541428,-1.25463602,5.041088724,3.786452704,1.422036475,0.703216842,33.5
00001438_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(Cc3ccccn3)[C]N21,62.8645401,61.66562271,-0.31903,0.03189,-8.681252942,0.867771546,-3.906740698,9.549024488,0.799171837,1.251295346,13.34126654,2.620729934,1.588184804,1.74725467,13.30211092,14.26633192,-862.561855,-862.22566,-862.530042,9.148336623,-0.865676268,5.007006446,4.141330177,1.71266163,0.583886497,32.1
00001439_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN([C@H](C)C3CCCCC3)[C]N21,54.96700287,99.20114136,-0.31065,0.05878,-8.45322141,1.599486092,-3.426867659,10.0527075,0.584092492,1.712057617,14.85194039,2.848761466,1.679395924,2.78433708,13.39332204,15.30341433,-889.493412,-889.189528,-889.441393,8.269109078,-1.415509817,4.842309447,3.42679963,1.212536687,0.824717314,35.5
00001440_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-0.127610803,46.70143127,-0.28725,0.01591,-7.81647465,0.432933374,-3.691770638,8.249408024,0.826069604,1.210551744,13.20768291,3.485508226,1.690999212,1.8712818,13.40492533,14.39035905,-1039.48036,-1039.196981,-1039.468449,7.711139321,-0.324114985,4.017627153,3.693512168,1.697772294,0.589007138,41.3
00001441_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN([C@H](C)c3ccccc3)[C]N21,-24.79141235,104.7722855,-0.3139,0.05436,-8.54165846,1.479211704,-3.531223378,10.02087016,0.622178431,1.607255975,14.50833348,2.760324416,1.625378149,2.671354635,13.33930426,15.19043188,-885.840914,-885.534233,-885.789395,8.345219363,-1.401904117,4.87356174,3.471657623,1.236509077,0.808728394,39.3
00001442_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,66.68097687,28.36013603,-0.32418,0.01591,-8.821391652,0.432933374,-4.194229139,9.254325026,0.950450628,1.052132505,12.68828318,2.480591224,1.571557274,2.457823089,13.28548339,14.97690033,-2186.025924,-2185.709365,-2186.018292,8.614013573,-0.207677405,4.410845489,4.203168084,2.002634414,0.499342263,34.7
00001443_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,66.55644989,9.642544746,-0.33164,0.01767,-9.024388696,0.480825438,-4.271781629,9.505214134,0.959900431,1.041774717,12.65432372,2.27759418,1.57283558,1.666539977,13.28676169,14.18561722,-1303.43915,-1303.089455,-1303.423575,9.515690523,-0.423817555,4.969754039,4.545936484,2.079130914,0.480970194,37.6
00001444_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3c(F)cccc3F)[C]N21,62.04780197,27.153759,-0.32041,0.03136,-8.718804674,0.853349504,-3.932727585,9.572154178,0.807882216,1.2378042,13.29703392,2.583178202,1.565470621,2.534742453,13.27939674,15.0538197,-1005.704564,-1005.389853,-1005.675098,8.563726905,-0.801811112,4.682769009,3.880957897,1.608218787,0.621805943,33.9
00001445_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,98.14871979,93.13844299,-0.30012,0.03381,-8.166685368,0.920017434,-3.623333967,9.086702802,0.722404448,1.384266118,13.7772299,3.135297508,1.782129978,1.931903266,13.49605609,14.45098051,-1121.747715,-1121.458468,-1121.722538,7.870815816,-0.685101418,4.277958617,3.592857199,1.508736293,0.662806353,37.5
00001446_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,49.39416122,66.33582306,-0.33548,0.00185,-9.128880472,0.05034109,-4.539269691,9.179221562,1.122370192,0.890971631,12.1598946,2.173102404,1.649762618,1.711287291,13.36368873,14.23036454,-1481.415816,-1481.087429,-1481.419348,8.935870012,0.096110665,4.419879674,4.515990338,2.307095469,0.433445435,38.7
00001447_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,64.89234161,28.91422272,-0.32087,0.01341,-8.731321918,0.364904874,-4.183208522,9.096226792,0.961895187,1.039614309,12.64724051,2.570660958,1.576312167,1.716088241,13.29023828,14.23516549,-1726.427665,-1726.101587,-1726.420868,8.873038889,-0.184955886,4.528997387,4.344041502,2.083319436,0.480003202,36.4
00001448_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,62.18857956,26.55409431,-0.31832,0.01598,-8.661932848,0.434838172,-4.113547338,9.09677102,0.930070223,1.075187631,12.76387265,2.640050028,1.575592113,1.686573492,13.28951823,14.20565074,-1104.958109,-1104.642487,-1104.946742,8.588516491,-0.309311984,4.448914237,4.139602254,1.925897635,0.519238397,35.8
00001449_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3cc(F)cc(F)c3)[C]N21,57.86086273,32.65908051,-0.32127,0.01521,-8.742206478,0.413885394,-4.164160542,9.156091872,0.946923276,1.056051768,12.70113303,2.559776398,1.574252501,1.708442137,13.28817862,14.22751938,-1005.719367,-1005.401918,-1005.708733,8.638231719,-0.289366028,4.463798873,4.174432846,1.951912494,0.512318049,36.7
00001450_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,69.67544556,49.95717239,-0.34478,-0.04939,-9.381946492,-1.343971046,-5.362958769,8.037975446,1.789090235,0.5589433,11.07129306,1.920036384,1.666231992,2.042601867,13.38015811,14.56167911,-1216.247934,-1215.913136,-1216.297557,9.110322297,1.350311302,3.880005497,5.2303168,3.525280292,0.283665387,41.4
00001451_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(Br)cc3)[C]N21,61.95431519,31.77458954,-0.30445,0.02095,-8.28451073,0.57007883,-3.85721595,8.85458956,0.840135773,1.1902838,13.14123161,3.017472146,1.568888086,1.694076769,13.2828142,14.21315401,-3380.821347,-3380.520953,-3380.806729,8.174141292,-0.397776245,4.285958768,3.888182523,1.763661779,0.567002138,35.6
00001452_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(C#N)cc3)[C]N21,60.47740936,36.6008873,-0.32127,-0.00464,-8.742206478,-0.126260896,-4.434233687,8.615945582,1.14104878,0.876386722,12.11207593,2.559776398,1.595051774,1.70654305,13.30897789,14.2256203,-899.447986,-899.131416,-899.456367,8.614312898,0.228058743,4.193127077,4.421185821,2.330824192,0.429032787,35.6
00001454_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,41.85364532,61.52721786,-0.32332,0.00965,-8.797989848,0.26259001,-4.267699919,9.060579858,1.005082615,0.994943087,12.50077963,2.503993028,1.608624055,1.714824487,13.32255017,14.23390173,-1144.313978,-1143.996543,-1144.309032,8.637850759,-0.134587584,4.386219172,4.251631587,2.060586857,0.48529864,36.5
00001455_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(Cl)cc3)[C]N21,62.31608963,31.75099754,-0.30449,0.02232,-8.285599186,0.607358448,-3.839120369,8.892957634,0.828680728,1.206737368,13.19517695,3.01638369,1.568857473,1.696889437,13.28278359,14.21596668,-1266.817905,-1266.517155,-1266.801091,8.18382855,-0.45753248,4.320680515,3.863148035,1.727032662,0.579027845,35.6
00001456_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(F)cc3)[C]N21,60.11817169,31.24171257,-0.30629,0.02642,-8.334579706,0.718925188,-3.807827259,9.053504894,0.800769901,1.248798186,13.33307925,2.96740317,1.56828017,1.701678301,13.28220629,14.22075555,-906.464448,-906.161155,-906.442625,8.25302714,-0.593834382,4.423430761,3.829596379,1.65774138,0.603230403,40
00001457_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc(O)cc3)[C]N21,70.03018951,35.98844147,-0.28788,0.0355,-7.833617832,0.9660047,-3.433806566,8.799622532,0.669973484,1.492596384,14.1324059,3.468365044,1.572347198,1.733472031,13.28627331,14.25254928,-882.442055,-882.156467,-882.411613,7.771249303,-0.828369439,4.299809371,3.471439932,1.401329008,0.713608292,38.9
00001458_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,66.78757477,46.9201622,-0.33111,-0.02933,-9.009966654,-0.798110362,-4.904038508,8.211856292,1.464321393,0.68291019,11.47773593,2.292016222,1.620007411,1.696762539,13.33393353,14.21583978,-1011.732808,-1011.408065,-1011.761218,8.83671167,0.773075874,4.031817898,4.804893772,2.863101056,0.34927164,31.4
00001459_LB-C,CC(C)[C@@H]1C[C@@H](F)C2=NN(c3ccccc3)[C]N21,61.69073868,33.13967133,-0.30524,0.03092,-8.306007736,0.841376488,-3.732315624,9.147384224,0.761429693,1.313318892,13.54461945,2.99597514,1.565988438,1.737051813,13.27991455,14.25612906,-807.206561,-806.905402,-807.180046,8.194958013,-0.721510271,4.458234142,3.736723871,1.565990574,0.638573448,35.6
00001460_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(C(C)C)[C]N21,0.715726554,185.5982666,-0.30347,0.04727,-8.257843558,1.286282878,-3.48578034,9.544126436,0.63655195,1.570963691,14.38934413,3.044139318,1.658392857,2.957310625,13.37231897,15.47638787,-825.91381,-825.617246,-825.869672,8.06992163,-1.201056773,4.635489201,3.434432428,1.27228493,0.78598746,37
00001461_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(C)[C]N21,16.65420532,83.86969757,-0.30659,0.04722,-8.342743126,1.284922308,-3.528910409,9.627665434,0.64674083,1.546214423,14.30820018,2.95923975,1.597494626,2.908896008,13.31142074,15.42797325,-747.27612,-746.97246,-747.231584,8.263013724,-1.21188691,4.737450317,3.525563407,1.311844611,0.762285405,26.1
00001462_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(C3CCCCC3)[C]N21,66.14835358,132.9067993,-0.30369,0.04772,-8.263830066,1.298528008,-3.482651029,9.562358074,0.634198076,1.576794439,14.40846106,3.03815281,1.716582138,2.970264786,13.43050825,15.48934203,-942.659759,-942.364951,-942.615654,8.022138411,-1.200158797,4.611148604,3.410989807,1.261600142,0.792644172,34.1
00001463_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccc3)[C]N21,-0.334657162,50.37639618,-0.31049,0.0474,-8.448867586,1.28982036,-3.579523613,9.738687946,0.657839607,1.520127383,14.22267015,2.85311529,1.696578315,2.804839226,13.41050443,15.32391647,-978.326264,-978.024116,-978.282166,8.221870087,-1.199968317,4.710919202,3.510950885,1.308319628,0.764339217,31.7
00001464_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccn3)[C]N21,2.431434155,44.77061844,-0.31227,0.03583,-8.497303878,0.974984462,-3.761159708,9.47228834,0.746721481,1.339187402,13.629433,2.804678998,1.685931006,2.759386624,13.39985712,15.27846387,-994.366683,-994.061516,-994.331876,8.304021304,-0.9471472,4.625584252,3.678437052,1.462615143,0.683706855,27.6
00001465_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN([C@H](C)C3CCCCC3)[C]N21,88.48136139,102.4076843,-0.30407,0.04772,-8.274170398,1.298528008,-3.487821195,9.572698406,0.63539538,1.573823215,14.39871948,3.027812478,1.767012425,2.959090033,13.48093854,15.47816728,-1021.283776,-1020.988554,-1021.239715,8.033403931,-1.198961495,4.616182713,3.417221218,1.264833042,0.790618182,33
00001466_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-66.51586914,-29.80278778,-0.28616,0.01655,-7.786814224,0.45034867,-3.668232777,8.237162894,0.816781936,1.224316989,13.2528142,3.515168652,1.771286772,1.927955146,13.48521289,14.44703239,-1171.282272,-1171.000825,-1171.270531,7.658566896,-0.319489047,3.989027972,3.669538924,1.68781919,0.592480525,38.3
00001467_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN([C@H](C)c3ccccc3)[C]N21,-24.05930138,47.72847748,-0.307,0.049,-8.3538998,1.3333586,-3.5102706,9.6872584,0.635990038,1.572351671,14.39389482,2.948083076,1.720197837,2.851963253,13.43412395,15.3710405,-1017.645549,-1017.348506,-1017.600161,8.08295589,-1.235071023,4.659013457,3.423942433,1.258139936,0.794824146,39.5
00001468_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,29.17300224,24.12048149,-0.31663,0.01896,-8.615945582,0.515928144,-4.050008719,9.131873726,0.898094472,1.113468606,12.8893822,2.686037294,1.672800168,2.64238411,13.38672628,15.16146136,-2317.83102,-2317.524547,-2317.821343,8.339559392,-0.263324718,4.301442055,4.038117337,1.895456387,0.527577425,35.3
00001469_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,5.721614361,13.52792358,-0.32632,0.02256,-8.879624048,0.613889184,-4.132867432,9.493513232,0.899592848,1.111613995,12.8833016,2.422358828,1.673234199,1.801381222,13.38716031,14.32045847,-1435.241322,-1434.900253,-1435.222067,9.280964987,-0.523955507,4.902460247,4.37850474,1.95527376,0.511437335,32.9
00001470_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,23.25055885,25.99953842,-0.31404,0.03475,-8.545468056,0.94559615,-3.799935953,9.491064206,0.760689894,1.314596142,13.5488071,2.75651482,1.668343455,2.698374691,13.38226957,15.21745194,-1137.508298,-1137.203755,-1137.476724,8.28704139,-0.859172744,4.573107067,3.713934323,1.508089353,0.663090683,38.7
00001471_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,-80.9334259,72.29831696,-0.29263,0.04272,-7.962871982,1.162471008,-3.400200487,9.12534299,0.633475551,1.578592889,14.41435753,3.339110894,1.847091463,1.988889359,13.56101758,14.50796661,-1253.549149,-1253.268597,-1253.516605,7.634212693,-0.885567802,4.259890247,3.374322446,1.336425507,0.748264677,34.8
00001472_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,19.22639465,49.63253403,-0.32526,0.01016,-8.850779964,0.276467824,-4.28715607,9.127247788,1.00685922,0.993187509,12.49502372,2.451202912,1.733555694,1.805875258,13.44748181,14.3249525,-1613.21725,-1612.900364,-1613.214062,8.6229117,-0.086749943,4.354830822,4.268080879,2.091529514,0.478119,37.7
00001473_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,25.55495262,28.87361336,-0.31348,0.02058,-8.530229672,0.560010612,-3.98510953,9.090240284,0.873524652,1.144787382,12.99206521,2.771753204,1.678101134,1.797894559,13.39202725,14.31697181,-1858.233177,-1857.928169,-1858.196782,8.299694691,-0.990358903,4.645026797,3.654667894,1.437730932,0.695540436,31.9
00001474_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,24.12072372,25.56504822,-0.31098,0.02406,-8.462201172,0.654706284,-3.903747444,9.116907456,0.835768279,1.196503894,13.16162506,2.839781704,1.675971398,1.780664339,13.38989751,14.29974159,-1236.763637,-1236.457306,-1236.727988,8.335695373,-0.970059199,4.652877286,3.682818087,1.457501265,0.686105751,31.4
00001475_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,24.05887413,26.30943871,-0.31306,0.02429,-8.518800884,0.660964906,-3.928917989,9.17976579,0.840783791,1.189366411,13.13822382,2.783181992,1.673481395,1.799151921,13.38740751,14.31822917,-1137.521947,-1137.214677,-1137.50427,8.361246878,-0.481015918,4.421131398,3.94011548,1.755716874,0.569567915,36.6
00001476_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,32.94831848,36.35301971,-0.33449,-0.04505,-9.101941186,-1.22587357,-5.163907378,7.876067616,1.692846018,0.590721181,11.17548131,2.20004169,1.746165308,2.262465706,13.46009142,14.78154295,-1348.050879,-1347.72532,-1348.096812,8.858916173,1.249901236,3.804507468,5.054408704,3.357471048,0.297843224,38.7
00001478_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C#N)cc3)[C]N21,23.81825638,31.72537041,-0.31484,0.00098,-8.567237176,0.026667172,-4.270285002,8.593904348,1.060945832,0.94255519,12.32901855,2.7347457,1.690337474,1.796027899,13.40426359,14.31510514,-1031.251982,-1030.943774,-1031.256141,8.386771171,0.113172213,4.136799479,4.249971692,2.183120003,0.458060024,39
00001479_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-63.95697784,38.36830139,-0.29058,0.04129,-7.907088612,1.123558706,-3.391764953,9.030647318,0.636946007,1.569991788,14.38615761,3.394894264,1.765746849,1.884578296,13.47967296,14.40365554,-1096.278113,-1095.996925,-1096.246142,7.651519143,-0.869975669,4.260747406,3.390771737,1.34921551,0.741171438,38.8
00001480_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,22.27391815,48.6333313,-0.31564,0.01764,-8.589006296,0.480009096,-4.0544986,9.069015392,0.906325449,1.103356417,12.85622797,2.71297658,1.701260017,1.803030384,13.41518613,14.32210763,-1276.11547,-1275.807678,-1276.10437,8.375451229,-0.30204654,4.338748884,4.036702344,1.877841545,0.532526295,39
00001481_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,25.41028786,30.72964287,-0.29832,0.02937,-8.117704848,0.799198818,-3.659253015,8.916903666,0.750828602,1.331861889,13.60541527,3.184278028,1.670000183,1.787794415,13.3839263,14.30687166,-1398.622592,-1398.329873,-1398.600669,7.965293797,-0.596555522,4.280924659,3.684369137,1.585472418,0.630726835,36.3
00001482_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,25.28698921,30.91270828,-0.29838,0.03665,-8.119337532,0.99729781,-3.561019861,9.116635342,0.695479306,1.437857303,13.95293613,3.182645344,1.669571187,1.793113108,13.3834973,14.31219035,-1038.266266,-1037.972897,-1038.236144,7.982981207,-0.819661791,4.401321499,3.581659708,1.45732211,0.686190097,36.4
00001483_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21,26.99788475,32.76122665,-0.28043,0.04402,-7.630892902,1.197845828,-3.216523537,8.82873873,0.585928748,1.706692159,14.83434898,3.671089974,1.673767828,1.81316998,13.38769394,14.33224723,-1014.244142,-1013.967714,-1014.203207,7.521992879,-1.113898659,4.317945769,3.20404711,1.18875021,0.84121962,31.1
00001484_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,30.7101059,35.27155685,-0.32305,-0.02537,-8.79064277,-0.690353218,-4.740497994,8.100289552,1.387130737,0.720912581,11.60233211,2.511340106,1.711029676,1.787178672,13.42495579,14.30625592,-1143.534037,-1143.21929,-1143.559275,8.564706516,0.686761313,3.938972601,4.625733915,2.716116157,0.368172767,40.2
00001485_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccccc3)[C]N21,25.57944298,31.91976929,-0.29906,0.03796,-8.137841284,1.032944744,-3.55244827,9.170786028,0.688048368,1.453386197,14.00384979,3.164141592,1.66819306,1.819358573,13.38211917,14.33843582,-939.009901,-938.717024,-938.97874,7.969593198,-0.847934435,4.408763817,3.560829381,1.437988789,0.695415714,40.1
00001486_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(C(C)C)N=C12,-0.499598831,184.996933,-0.30439,0.04616,-8.282878046,1.256078224,-3.513399911,9.53895627,0.647029852,1.545523744,14.30593569,3.01910483,1.658942771,2.96411835,13.37286889,15.4831956,-825.913602,-825.615659,-825.869992,8.10744615,-1.186689154,4.647067652,3.460378498,1.288362925,0.776178808,32.2
00001487_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(C)N=C12,17.65145111,84.1639328,-0.30438,0.04812,-8.282605932,1.309412568,-3.486596682,9.5920185,0.633670401,1.57810748,14.41276605,3.019376944,1.596417153,2.87744343,13.31034327,15.39652068,-747.273042,-746.972573,-747.227664,8.176182147,-1.234798909,4.705490528,3.470691619,1.279962231,0.781273053,30.4
00001488_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(C3CCCCC3)N=C12,65.95433807,133.2314148,-0.30111,0.04859,-8.193624654,1.322201926,-3.435711364,9.51582658,0.620235798,1.612290042,14.52483838,3.108358222,1.719522313,2.963148416,13.43344843,15.48222566,-942.646502,-942.354316,-942.601455,7.95079012,-1.225791936,4.588291028,3.362499092,1.232092742,0.811627214,36.9
00001489_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-0.321575314,50.66765213,-0.30704,0.04728,-8.354988256,1.286554992,-3.534216632,9.641543248,0.647753522,1.543797085,14.3002746,2.94699462,1.695196321,2.837816174,13.40912244,15.35689342,-978.325135,-978.026465,-978.281421,8.127228838,-1.18951914,4.658373989,3.468854849,1.291540138,0.774269394,32.4
00001490_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,2.429187536,44.77591324,-0.30946,0.03632,-8.420839844,0.988318048,-3.716260898,9.409157892,0.733891131,1.362599924,13.70619424,2.881143032,1.689958078,2.762764853,13.40388419,15.2818421,-994.364858,-994.06326,-994.322652,8.206903817,-1.148484348,4.677694083,3.529209734,1.331352706,0.75111576,31.4
00001491_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,88.36714935,101.972847,-0.30477,0.04618,-8.293218378,1.256622452,-3.518297963,9.54984083,0.648095648,1.542982125,14.29760263,3.008764498,1.768034464,2.972016715,13.48196058,15.49109396,-1021.285534,-1020.98917,-1021.242895,8.06447935,-1.160266885,4.612373117,3.452106233,1.291855314,0.774080494,28.1
00001492_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-66.41930389,-29.92304802,-0.28633,0.01657,-7.791440162,0.450892898,-3.670273632,8.24233306,0.817178124,1.22372341,13.25086807,3.510542714,1.771289,1.927830568,13.48521511,14.44690781,-1171.281462,-1170.999848,-1171.269703,7.6631112,-0.319978853,3.991545026,3.671566174,1.688619078,0.592199871,28
00001493_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,-24.16176605,47.87516022,-0.30535,0.04712,-8.30900099,1.282201168,-3.513399911,9.591202158,0.643505305,1.553988744,14.33368938,2.992981886,1.72062276,2.869830806,13.43454887,15.38890805,-1017.6449,-1017.349485,-1017.601547,8.038655731,-1.179695824,4.609175778,3.429479953,1.275860731,0.783784606,37.9
00001494_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,29.26697922,24.00879288,-0.31785,0.0185,-8.64914349,0.5034109,-4.072866295,9.15255439,0.90620821,1.103499162,12.85669598,2.652839386,1.679282289,1.769222507,13.3932084,14.28829975,-2317.830266,-2317.497553,-2317.791396,9.053586528,-1.057707118,5.055646823,3.997939705,1.580759341,0.632607364,30.5
00001495_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,5.625963211,13.2455225,-0.32201,0.02261,-8.762342914,0.615249754,-4.07354658,9.377592668,0.884757012,1.130253828,12.94441491,2.539639962,1.672813695,2.414218638,13.38673981,14.93329588,-1435.239134,-1434.925364,-1435.219869,8.538120978,-0.524227621,4.531174299,4.006946679,1.771684405,0.564434612,34.5
00001496_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,23.37147141,26.0583992,-0.31142,0.035,-8.474174188,0.952399,-3.760887594,9.426573188,0.750234216,1.332917079,13.60887486,2.827808688,1.668055464,1.755182419,13.38198158,14.27425967,-1137.508493,-1137.182851,-1137.476613,8.861174719,-0.867499432,4.864337075,3.996837643,1.642023456,0.609004699,33.7
00001497_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-80.91655731,72.24941254,-0.29324,0.03926,-7.979470936,1.068319564,-3.455575686,9.0477905,0.659885047,1.515415457,14.20722144,3.32251194,1.847408524,1.987385702,13.56133464,14.50646295,-1253.547651,-1253.266633,-1253.516093,7.646893205,-0.858737361,4.252815283,3.394077922,1.354369303,0.738351052,35
00001498_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,19.2319603,49.6316185,-0.32621,0.01061,-8.876630794,0.288712954,-4.29395892,9.165343748,1.005858793,0.994175332,12.49826244,2.425352082,1.733173624,1.799969279,13.44709974,14.31904652,-1613.216291,-1612.899285,-1613.212694,8.626177068,-0.097879406,4.362028237,4.264148831,2.084232869,0.479792836,38
00001499_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,25.48231316,28.81678772,-0.31392,0.02056,-8.542202688,0.559466384,-3.991368152,9.101669072,0.875170235,1.142634838,12.98500779,2.759780188,1.675220042,1.797761239,13.38914616,14.31683848,-1858.231855,-1857.926669,-1858.219684,8.30453832,-0.331189949,4.317864135,3.986674185,1.840443627,0.543347259,35.8
00001500_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,23.74312592,25.39802933,-0.31213,0.02256,-8.493494282,0.613889184,-3.939802549,9.107383466,0.852168144,1.173477332,13.08612925,2.808488594,1.67510888,1.779347656,13.38903499,14.2984249,-1236.762057,-1236.454723,-1236.745827,8.362988408,-0.441641022,4.402314715,3.960673693,1.78166909,0.561271454,31.7
00001501_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,23.91115761,26.14931297,-0.31399,0.02326,-8.544107486,0.632937164,-3.955585161,9.17704465,0.852488713,1.173036059,13.08468247,2.75787539,1.673675758,1.798933364,13.38760187,14.31801061,-1137.520924,-1137.21289,-1137.503879,8.382036388,-0.463818313,4.42292735,3.959109037,1.771964937,0.564345253,31.6
00001502_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,32.95199203,36.34207153,-0.3347,-0.0449,-9.10765558,-1.22179186,-5.16472372,7.88586372,1.691277712,0.591268952,11.17727726,2.194327296,1.745881826,2.206127692,13.45980794,14.72520494,-1348.05013,-1347.726209,-1348.095909,8.814343899,1.245710681,3.784316609,5.03002729,3.342898752,0.299141576,37.8
00001504_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,24.59705734,31.82386398,-0.31416,0.00145,-8.548733424,0.03945653,-4.254638447,8.588189954,1.053886116,0.948869128,12.34971968,2.753249452,1.690150051,1.797939616,13.40407617,14.31701686,-1031.252265,-1030.944778,-1031.255872,8.367151752,0.09815152,4.134500116,4.232651636,2.166566618,0.461559775,35.4
00001505_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-63.94213104,38.35740662,-0.29082,0.03803,-7.913619348,1.034849542,-3.439384903,8.94846889,0.660971651,1.512924191,14.19905347,3.388363528,1.766171567,1.883114854,13.48009768,14.4021921,-1096.278951,-1095.997531,-1096.247722,7.657832188,-0.849784811,4.253808499,3.404023689,1.362000343,0.734214206,31.3
00001506_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,22.26015091,48.64778137,-0.31592,0.01705,-8.596625488,0.46395437,-4.066335559,9.060579858,0.912473878,1.095921784,12.83185248,2.705357388,1.701398547,1.804157637,13.41532466,14.32323488,-1276.116227,-1275.808216,-1276.105385,8.381410525,-0.295025999,4.338218262,4.043192263,1.88411494,0.530753182,31.3
00001507_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,22.78923416,29.84676361,-0.29797,0.02992,-8.108180858,0.814165088,-3.647007885,8.922345946,0.745357028,1.341638923,13.63747065,3.193802018,1.669695395,1.78856846,13.38362151,14.30764571,-1398.620067,-1398.327753,-1398.597285,7.95427318,-0.619930115,4.287101647,3.667171532,1.568442756,0.63757507,35.7
00001508_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,22.74153709,29.82820511,-0.298,0.0367,-8.1089972,0.99865838,-3.55516941,9.10765558,0.69387942,1.44117259,13.96380577,3.192985676,1.669203988,1.79408068,13.3831301,14.31315793,-1038.263725,-1037.970773,-1038.232764,7.971634053,-0.842492155,4.407063104,3.564570949,1.441568426,0.693688889,35.6
00001509_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,27.14205742,32.86090851,-0.28054,0.04243,-7.633886156,1.154579702,-3.239653227,8.788465858,0.597109507,1.674734682,14.7295719,3.66809672,1.674039243,1.812859669,13.38796536,14.33193691,-1014.24285,-1013.966377,-1014.205232,7.523217392,-1.023638445,4.273427919,3.249789474,1.235674478,0.809274625,35.1
00001510_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,30.73831749,35.30456543,-0.32344,-0.02528,-8.801255216,-0.687904192,-4.744579704,8.113351024,1.387283534,0.720833179,11.60207178,2.50072766,1.711234329,1.789255912,13.42516044,14.30833316,-1143.534203,-1143.21922,-1143.559309,8.571128406,0.683169408,3.943979499,4.627148907,2.714327878,0.36841533,31.5
00001511_LB-C,CC(C)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccccc3)N=C12,25.76560593,32.06535721,-0.29847,0.03599,-8.121786558,0.979338286,-3.571224136,9.101124844,0.700662943,1.427219764,13.91805947,3.180196318,1.668005319,1.821888758,13.38193143,14.340966,-939.01005,-938.717707,-938.979004,7.95506231,-0.844805124,4.399933717,3.555128593,1.43626474,0.69625047,31.4
00001512_LB-C,CC(C)[C@H]1CCC2=CS[C]N21,-105.7533569,138.2714386,-0.30167,0.05231,-8.208863038,1.423428334,-3.392717352,9.632291372,0.597497033,1.673648478,14.72601063,3.093119838,1.420991423,2.991125045,13.13491754,15.51020229,-803.711947,-803.41597,-803.661024,8.053948538,-1.385686122,4.71981733,3.334131208,1.177633596,0.849160557,37.2
00001513_LB-C,CC(C)[C@H]1CCN2[C]SC=C12,-104.952034,138.3114166,-0.30369,0.05324,-8.263830066,1.448734936,-3.407547565,9.712565002,0.597750461,1.672938903,14.72368419,3.03815281,1.419893842,1.678467886,13.13381996,14.19754513,-803.709787,-803.390549,-803.657124,8.686912913,-1.433033958,5.059973436,3.626939477,1.299877375,0.769303335,23.7
00001514_LB-C,CC(C)[C@H]1COC2=NN(C(C)C)[C]N21,-86.37150574,128.7964325,-0.31038,0.08947,-8.445874332,2.434603958,-3.005635187,10.88047829,0.415139971,2.408826108,17.1363938,2.856108544,1.513546358,1.661934535,13.22747247,14.18101178,-630.759361,-630.442433,-630.675058,8.624054579,-2.294002654,5.459028617,3.165025962,0.917506579,1.089910441,26.3
00001515_LB-C,CC(C)[C@H]1COC2=NN(C)[C]N21,-113.5117722,120.8335724,-0.31211,0.08751,-8.492950054,2.381269614,-3.05584022,10.87421967,0.429371474,2.328985648,16.87462564,2.809032822,1.427395575,2.787155143,13.14132169,15.30623239,-552.120275,-551.806756,-552.035413,8.531290917,-2.309213827,5.420252372,3.111038545,0.892814593,1.120053377,26
00001516_LB-C,CC(C)[C@H]1COC2=NN(C3CCCCC3)[C]N21,-56.61984634,151.4392242,-0.30701,0.0867,-8.354171914,2.35922838,-2.997471767,10.71340029,0.419327046,2.384773436,17.05753374,2.947810962,1.627246208,2.853041883,13.34117232,15.37211913,-747.492822,-747.191353,-747.387182,8.203393547,-2.874612296,5.539002921,2.664390625,0.640817265,1.560507269,38.7
00001517_LB-C,CC(C)[C@H]1COC2=NN(Cc3ccccc3)[C]N21,73.87421417,43.05141449,-0.31376,0.05284,-8.537848864,1.437850376,-3.549999244,9.97569924,0.631659713,1.583130885,14.42923598,2.764134012,1.572547349,1.671800704,13.28647346,14.19087795,-783.169014,-782.85393,-783.117793,8.573876758,-1.393795119,4.983835938,3.590040819,1.293019397,0.773383603,33.2
00001518_LB-C,CC(C)[C@H]1COC2=NN(Cc3ccccn3)[C]N21,104.1057663,29.95566368,-0.31743,0.03617,-8.637714702,0.984236338,-3.826739182,9.62195104,0.760964835,1.314121171,13.54724984,2.664268174,1.563318863,2.631020204,13.27724498,15.15009745,-799.210392,-798.896204,-799.174277,8.549495343,-0.982739711,4.766117527,3.783377816,1.50163604,0.66594033,27.4
00001519_LB-C,CC(C)[C@H]1COC2=NN([C@H](C)C3CCCCC3)[C]N21,-30.89182663,165.7315369,-0.30713,0.08408,-8.357437282,2.287934512,-3.034751385,10.64537179,0.432569014,2.311769837,16.81818118,2.944545594,1.660343988,2.669689314,13.3742701,15.18876656,-826.131929,-825.832007,-826.056049,8.161297511,-2.064801032,5.113049271,3.048248239,0.90863757,1.100548814,45.5
00001520_LB-C,CC(C)[C@H]1COC2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-5.367297649,19.49561882,-0.28485,0.01822,-7.75116729,0.495791708,-3.627687791,8.246958998,0.797877055,1.253325928,13.34792409,3.550815586,1.671050431,1.852373592,13.38497655,14.37145084,-976.126509,-975.845636,-976.112719,7.642947552,-0.375245206,4.009096379,3.633851173,1.646864168,0.60721462,35.9
00001521_LB-C,CC(C)[C@H]1COC2=NN([C@H](C)c3ccccc3)[C]N21,16.14440536,86.28321075,-0.31181,0.05503,-8.484786634,1.497443342,-3.493671646,9.982229976,0.611373491,1.635661368,14.60146455,2.817196242,1.605336966,2.702010743,13.31926308,15.22108799,-822.489656,-822.183011,-822.437408,8.344239753,-1.421741227,4.88299049,3.461249263,1.22673252,0.815173629,34.5
00001522_LB-C,CC(C)[C@H]1COC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,107.54879,3.646994591,-0.32326,0.01808,-8.796357164,0.491982112,-4.152187526,9.288339276,0.928080938,1.077492231,12.7714286,2.505625712,1.556142792,1.644718774,13.27006891,14.16379602,-2122.674668,-2122.346706,-2122.660187,8.924305167,-0.394048283,4.659176725,4.265128442,1.952203329,0.512241725,30.2
00001523_LB-C,CC(C)[C@H]1COC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,95.08409882,-10.94463634,-0.33187,0.02147,-9.030647318,0.584228758,-4.22320928,9.614876076,0.927494878,1.07817307,12.77366083,2.271335558,1.546733859,2.318500094,13.26065997,14.83757734,-1240.085511,-1239.758011,-1240.065703,8.9117335,-0.539003411,4.725368456,4.186365044,1.854421772,0.53925165,29.6
00001524_LB-C,CC(C)[C@H]1COC2=NN(c3c(F)cccc3F)[C]N21,104.6195297,2.879150152,-0.31955,0.03458,-8.69540287,0.940970212,-3.877216329,9.636373082,0.780003344,1.282045785,13.44208618,2.606580006,1.54021945,1.633003224,13.25414557,14.15208047,-942.353213,-942.03072,-942.320229,8.77548602,-0.897540818,4.836513419,3.938972601,1.60399691,0.623442598,29.3
00001525_LB-C,CC(C)[C@H]1COC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,93.20169067,107.8921585,-0.28972,0.04551,-7.883686808,1.238390814,-3.322647997,9.122077622,0.605124741,1.652551834,14.65684232,3.418296068,1.764942502,1.926448025,13.47886862,14.44552527,-1058.392826,-1058.112842,-1058.340261,7.618756618,-1.430367241,4.524561929,3.094194688,1.058007484,0.945172898,34.6
00001526_LB-C,CC(C)[C@H]1COC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,70.0226059,-2.025589705,-0.32137,0.01028,-8.744927618,0.279733192,-4.232597213,9.02466081,0.992551385,1.007504513,12.54196404,2.557055258,1.626629702,1.712112344,13.34055582,14.23118959,-1418.063081,-1417.747464,-1418.058248,8.588380434,-0.131512696,4.359946565,4.228433869,2.05044405,0.487699238,33.5
00001527_LB-C,CC(C)[C@H]1COC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,107.1894531,3.785225391,-0.31014,0.02131,-8.439343596,0.579874934,-3.929734331,9.01921853,0.856105873,1.168079827,13.06843276,2.86263928,1.54910435,1.700753932,13.26303047,14.21983118,-1663.077016,-1662.772962,-1663.062679,8.273735016,-0.390129842,4.331932429,3.941802587,1.79340374,0.557598927,31.9
00001528_LB-C,CC(C)[C@H]1COC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,104.5758972,2.685014963,-0.3081,0.02503,-8.38383234,0.681101342,-3.851365499,9.064933682,0.818153598,1.22226438,13.24608444,2.918150536,1.547750976,1.679639962,13.26167709,14.19871721,-1041.607421,-1041.301718,-1041.587332,8.318606614,-0.546649815,4.432628214,3.8859784,1.703371836,0.587070878,31.4
00001529_LB-C,CC(C)[C@H]1COC2=NN(c3cc(F)cc(F)c3)[C]N21,104.6599579,2.902410746,-0.30919,0.02577,-8.413492766,0.701237778,-3.856127494,9.114730544,0.815697139,1.22594521,13.25815256,2.88849011,1.546434381,1.701911747,13.2603605,14.22098899,-942.366315,-942.060354,-942.345376,8.325627155,-0.569779505,4.44770333,3.877923825,1.690568377,0.591517039,31.4
00001530_LB-C,CC(C)[C@H]1COC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,102.4819412,13.19407272,-0.33304,-0.04563,-9.062484656,-1.241656182,-5.152070419,7.820828474,1.696996021,0.589276573,11.17074496,2.23949822,1.641028293,1.673561871,13.35495441,14.19263912,-1152.895466,-1152.568789,-1152.94116,8.889338518,1.243397712,3.822970403,5.066368115,3.357086659,0.297877327,38.4
00001531_LB-C,CC(C)[C@H]1COC2=NN(c3ccc(Br)cc3)[C]N21,110.1662216,11.350317,-0.29617,0.02908,-8.059200338,0.791307512,-3.633946413,8.85050785,0.746034395,1.340420773,13.63347678,3.242782538,1.544796502,1.685596055,13.25872262,14.2046733,-3317.469783,-3317.177582,-3317.428554,7.951198291,-1.121898811,4.536548551,3.41464974,1.285099533,0.778149843,37.6
00001532_LB-C,CC(C)[C@H]1COC2=NN(c3ccc(C#N)cc3)[C]N21,109.3311768,11.31733608,-0.31086,0.00179,-8.458935804,0.048708406,-4.205113699,8.50764421,1.039240757,0.962240937,12.39356104,2.843047072,1.568310521,1.702023849,13.28223664,14.22110109,-836.096012,-835.789452,-836.09789,8.341926784,0.051103009,4.145411887,4.196514897,2.124123942,0.470782321,35.9
00001533_LB-C,CC(C)[C@H]1COC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,0.805140078,176.9444885,-0.28753,0.04322,-7.824093842,1.176076708,-3.324008567,9.00017055,0.613823532,1.629132719,14.58005946,3.477889034,1.666853595,1.805926732,13.38077971,14.32500398,-901.122922,-900.842429,-901.067527,7.63260722,-1.507375503,4.569991362,3.062615859,1.026218121,0.974451707,37.6
00001534_LB-C,CC(C)[C@H]1COC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,56.72021484,25.0220089,-0.31065,0.01874,-8.45322141,0.509941636,-3.971639887,8.963163046,0.879930629,1.136453224,12.9647405,2.848761466,1.589015514,1.712072279,13.30294163,14.23114953,-1080.960933,-1080.655233,-1080.920723,8.31852498,-1.094170394,4.706347687,3.612177293,1.386194313,0.721399584,31.3
00001535_LB-C,CC(C)[C@H]1COC2=NN(c3ccc(Cl)cc3)[C]N21,110.1470718,11.33525085,-0.29583,0.03058,-8.049948462,0.832124612,-3.608911925,8.882073074,0.733175981,1.363929023,13.71055188,3.252034414,1.541741424,1.688180898,13.25566754,14.20725814,-1203.466302,-1203.17401,-1203.441605,7.953674529,-0.672039946,4.312857237,3.640817292,1.536748126,0.650724724,37.7
00001536_LB-C,CC(C)[C@H]1COC2=NN(c3ccc(F)cc3)[C]N21,110.0453033,11.34755993,-0.29557,0.0383,-8.042873498,1.04219662,-3.500338439,9.085070118,0.674313408,1.482989939,14.10090982,3.259109378,1.539744087,1.693745813,13.2536702,14.21282306,-843.109946,-842.817024,-843.076551,7.970817711,-0.908724703,4.439771207,3.531046504,1.404159002,0.71217006,37.6
00001537_LB-C,CC(C)[C@H]1COC2=NN(c3ccc(O)cc3)[C]N21,111.3141174,12.58824635,-0.27903,0.04741,-7.592796942,1.290092474,-3.151352234,8.882889416,0.558997216,1.788917676,15.1039369,3.709185934,1.545968561,1.715507944,13.25989468,14.23458519,-819.087347,-818.810424,-819.045599,7.535462522,-1.136021527,4.335742025,3.199720498,1.180675788,0.846972565,37.6
00001538_LB-C,CC(C)[C@H]1COC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,106.3910294,12.53262138,-0.31835,-0.02497,-8.66274919,-0.679468658,-4.671108924,7.983280532,1.36655968,0.731764602,11.63791199,2.639233686,1.595372934,1.692003449,13.30929905,14.21108069,-948.379029,-948.066083,-948.402799,8.515698784,0.646814978,3.934441903,4.581256881,2.667203523,0.37492452,37.7
00001539_LB-C,CC(C)[C@H]1COC2=NN(c3ccccc3)[C]N21,110.1138153,12.5443697,-0.29453,0.04025,-8.014573642,1.09525885,-3.459657396,9.109832492,0.656940142,1.522208701,14.22949404,3.287409234,1.53792228,1.729567793,13.25184839,14.24864504,-743.855383,-743.564381,-743.819913,7.918571823,-0.965188358,4.44188009,3.476691732,1.360615905,0.734961275,31.1
00001540_LB-C,CC(C)[C@H]1COCC2=NN(C(C)C)[C]N21,-70.11701202,129.1956329,-0.3063,0.08121,-8.33485182,2.209837794,-3.062507013,10.54468961,0.444723816,2.248586571,16.61102596,2.967131056,1.551248048,2.880843379,13.26517416,15.39992062,-670.078319,-669.77683,-670.00243,8.203937775,-2.065045935,5.134491855,3.06944592,0.917471341,1.089952302,37.1
00001541_LB-C,CC(C)[C@H]1COCC2=NN(C)[C]N21,-99.08525085,130.5495911,-0.30967,0.07877,-8.426554238,2.143441978,-3.14155613,10.56999622,0.466858016,2.14197886,16.2614976,2.875428638,1.472629676,1.656801925,13.18655579,14.17587917,-591.442488,-591.105382,-591.366544,9.173126208,-2.066542562,5.619834385,3.553291823,1.123332283,0.890208547,31.2
00001542_LB-C,CC(C)[C@H]1COCC2=NN(C3CCCCC3)[C]N21,-43.52189255,161.0774841,-0.30721,0.08062,-8.359614194,2.193783068,-3.082915563,10.55339726,0.450298995,2.220746683,16.51974898,2.942368682,1.628907016,2.836244518,13.34283313,15.35532176,-786.817104,-786.516389,-786.74288,8.182876151,-2.019738954,5.101307552,3.081568599,0.93074814,1.074404511,38.2
00001543_LB-C,CC(C)[C@H]1COCC2=NN(Cc3ccccc3)[C]N21,32.4516449,80.36706543,-0.31032,0.04977,-8.444241648,1.354311378,-3.544965135,9.798553026,0.641256815,1.559437618,14.35155428,2.857741228,1.607094257,2.763853998,13.32102037,15.28293124,-822.489616,-822.186263,-822.441643,8.254659824,-1.305412492,4.780036158,3.474623666,1.262857562,0.791854941,39.5
00001544_LB-C,CC(C)[C@H]1COCC2=NN(Cc3ccccn3)[C]N21,63.10542297,63.39873886,-0.3132,0.03399,-8.52261048,0.924915486,-3.798847497,9.447525966,0.763757748,1.309315687,13.53149438,2.779372396,1.597957979,2.691529857,13.31188409,15.2106071,-838.5294,-838.22264,-838.495391,8.347369064,-0.925432503,4.636400783,3.710968281,1.485126742,0.673343205,38.3
00001545_LB-C,CC(C)[C@H]1COCC2=NN([C@H](C)C3CCCCC3)[C]N21,55.22860336,97.39622498,-0.30749,0.0794,-8.367233386,2.16058516,-3.103324113,10.52781855,0.457389178,2.186321949,16.40688265,2.93474949,1.687116544,2.863724042,13.40104266,15.38280129,-865.448195,-865.146809,-865.37634,8.201135,-1.955275147,5.078205074,3.122929927,0.960249851,1.041395632,32.2
00001546_LB-C,CC(C)[C@H]1COCC2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-3.910207272,45.93844604,-0.28574,0.01674,-7.775385436,0.455518836,-3.6599333,8.230904272,0.813708392,1.228941485,13.26797627,3.52659744,1.698784528,1.85769711,13.41271064,14.37677436,-1015.448998,-1015.167743,-1015.436774,7.653342307,-0.332632154,3.99298723,3.660355077,1.67771627,0.596048341,40.1
00001547_LB-C,CC(C)[C@H]1COCC2=NN([C@H](C)c3ccccc3)[C]N21,-36.34481812,105.9433136,-0.31009,0.05219,-8.437983026,1.420162966,-3.50891003,9.858145992,0.624480993,1.601329762,14.48890356,2.86399985,1.63647388,2.810469361,13.35039999,15.32954661,-861.811007,-861.507627,-861.761529,8.255394532,-1.346365649,4.800880091,3.454514441,1.242862746,0.804594074,34.5
00001548_LB-C,CC(C)[C@H]1COCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,69.7324295,31.38774872,-0.32045,0.01677,-8.71989313,0.456335178,-4.131778976,9.176228308,0.930207757,1.075028661,12.76335144,2.582089746,1.590988912,2.543476333,13.30491503,15.06255358,-2161.995734,-2161.683208,-2161.984112,8.504269996,-0.316250891,4.410260444,4.094009553,1.900218188,0.526255356,35.4
00001549_LB-C,CC(C)[C@H]1COCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,67.38806915,10.99943352,-0.32678,0.01996,-8.892141292,0.543139544,-4.174500874,9.435280836,0.923473177,1.082868484,12.78905541,2.409841584,1.582528632,2.377231827,13.29645475,14.89630907,-1279.404105,-1279.084578,-1279.3861,8.694777008,-0.489941257,4.592359132,4.102417875,1.83237329,0.545740328,40.6
00001550_LB-C,CC(C)[C@H]1COCC2=NN(c3c(F)cccc3F)[C]N21,56.18073654,25.48969078,-0.3166,0.03362,-8.61512924,0.914847268,-3.850140986,9.529976508,0.777734636,1.285785606,13.4543477,2.686853636,1.576235721,2.622497639,13.29016184,15.14157488,-981.674235,-981.363601,-981.642436,8.452786028,-0.865295309,4.659040668,3.793745359,1.544578045,0.64742601,34.5
00001551_LB-C,CC(C)[C@H]1COCC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,99.47545624,92.98405457,-0.2948,0.04093,-8.02192072,1.113762602,-3.454079059,9.135683322,0.652970431,1.531462916,14.25983529,3.280062156,1.788029927,1.944897824,13.50195604,14.46397507,-1097.714009,-1097.430028,-1097.682912,7.727520583,-0.846192906,4.286856745,3.440663839,1.380751487,0.72424329,40
00001552_LB-C,CC(C)[C@H]1COCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,48.84128189,64.54380035,-0.33123,0.00698,-9.013232022,0.189935572,-4.411648225,9.203167594,1.057388115,0.945726537,12.33941626,2.288750854,1.656790543,1.721983898,13.37071666,14.24106114,-1457.383534,-1457.059589,-1457.382116,8.814996973,-0.038585765,4.426791369,4.388205604,2.174978084,0.459774748,38.8
00001553_LB-C,CC(C)[C@H]1COCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,70.26548004,32.65278625,-0.31844,0.01809,-8.665198216,0.492254226,-4.086471995,9.157452442,0.911784881,1.096749925,12.83456766,2.63678466,1.585659815,1.716289397,13.29958593,14.23536664,-1702.3976,-1702.086118,-1702.386506,8.475861295,-0.301883272,4.388872283,4.086989012,1.902935208,0.525503967,37.2
00001554_LB-C,CC(C)[C@H]1COCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,55.95532227,25.55604553,-0.3163,0.02161,-8.60696582,0.588038354,-4.009463733,9.195004174,0.874159441,1.143956071,12.98933964,2.695017056,1.585263847,1.698565174,13.29918996,14.21764242,-1080.929176,-1080.615677,-1080.912444,8.530746689,-0.455301145,4.493023917,4.037722772,1.814279813,0.551182895,36.8
00001555_LB-C,CC(C)[C@H]1COCC2=NN(c3cc(F)cc(F)c3)[C]N21,55.80883789,25.66487503,-0.31884,0.02161,-8.676082776,0.588038354,-4.044022211,9.26412113,0.882658776,1.132940641,12.95322401,2.6259001,1.583696926,1.716400415,13.29762304,14.23547766,-981.686901,-981.372045,-981.67019,8.567672558,-0.454729705,4.511201132,4.056471427,1.82378927,0.548308961,43.3
00001556_LB-C,CC(C)[C@H]1COCC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,69.03314972,51.2207489,-0.34211,-0.04837,-9.309292054,-1.316215418,-5.312753736,7.993076636,1.765612513,0.566375687,11.09566119,1.992690822,1.674002592,1.695322636,13.38792871,14.21439988,-1192.216686,-1191.879869,-1192.265216,9.165262114,1.320569242,3.922346436,5.242915678,3.504046016,0.28538438,38.9
00001557_LB-C,CC(C)[C@H]1COCC2=NN(c3ccc(Br)cc3)[C]N21,71.55783081,42.81698227,-0.30331,0.02545,-8.253489734,0.69253013,-3.780479802,8.946019864,0.798792522,1.251889537,13.34321468,3.048493142,1.583342947,1.703744338,13.29726906,14.22282158,-3356.791102,-3356.492027,-3356.754805,8.138249455,-0.987692186,4.56297082,3.575278635,1.400690232,0.713933729,43
00001558_LB-C,CC(C)[C@H]1COCC2=NN(c3ccc(C#N)cc3)[C]N21,71.48236084,44.16283798,-0.31888,-0.00174,-8.677171232,-0.047347836,-4.362259534,8.629823396,1.10253173,0.907003375,12.21245693,2.624811644,1.604190458,1.717611315,13.31811657,14.23668856,-875.417859,-875.10388,-875.423353,8.543808161,0.149499432,4.197154365,4.346653796,2.250739142,0.444298489,36.4
00001559_LB-C,CC(C)[C@H]1COCC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,48.57092285,173.3522339,-0.29415,0.04015,-8.00423331,1.09253771,-3.4558478,9.09677102,0.656435343,1.523379279,14.23333195,3.297749566,1.693765538,1.822029508,13.40769165,14.34110675,-940.444479,-940.158181,-940.412002,7.790569397,-0.883744638,4.337157017,3.45341238,1.374870337,0.727341316,36.3
00001560_LB-C,CC(C)[C@H]1COCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,40.28260803,65.02339935,-0.32028,0.01522,-8.715267192,0.414157508,-4.150554842,9.1294247,0.943493487,1.059890729,12.7137196,2.586715684,1.624019064,1.727087848,13.33794518,14.24616509,-1120.279294,-1119.964871,-1120.243891,8.555890022,-0.963365194,4.759627608,3.796262414,1.513942844,0.660526917,42
00001561_LB-C,CC(C)[C@H]1COCC2=NN(c3ccc(Cl)cc3)[C]N21,71.54651642,42.83712006,-0.3027,0.02758,-8.23689078,0.750490412,-3.743200184,8.987381192,0.779512258,1.282853463,13.44473426,3.065092096,1.582330908,1.708152143,13.29625702,14.22722939,-1242.789302,-1242.490475,-1242.750093,8.131501028,-1.066931783,4.599216405,3.532284623,1.356430482,0.737229082,33.1
00001562_LB-C,CC(C)[C@H]1COCC2=NN(c3ccc(F)cc3)[C]N21,71.54425049,42.89468384,-0.30296,0.03563,-8.243965744,0.969542182,-3.637211781,9.213507926,0.717930111,1.392893242,13.80551514,3.058017132,1.578677653,1.714649132,13.29260377,14.23372638,-882.433043,-882.133201,-882.390917,8.159120599,-1.146307436,4.652714018,3.506406581,1.321259706,0.756853475,33.1
00001563_LB-C,CC(C)[C@H]1COCC2=NN(c3ccc(O)cc3)[C]N21,73.05766296,41.89217758,-0.28472,0.04468,-7.747629808,1.215805352,-3.265912228,8.96343516,0.594982978,1.680720353,14.74919677,3.554353068,1.583365525,1.742587151,13.29729164,14.2616644,-858.410096,-858.127775,-858.361001,7.682349659,-1.335943683,4.509146671,3.173202988,1.116532455,0.895630034,36.5
00001564_LB-C,CC(C)[C@H]1COCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,71.26071167,46.5699501,-0.32746,-0.02783,-8.910645044,-0.757293262,-4.833969153,8.153351782,1.432984765,0.697844125,11.52669894,2.391337832,1.629698304,1.703615574,13.34362442,14.22269282,-987.700016,-987.379176,-987.726801,8.730505576,0.728857349,4.000824113,4.729681462,2.795659857,0.357697306,36.4
00001565_LB-C,CC(C)[C@H]1COCC2=NN(c3ccccc3)[C]N21,73.16413879,42.90526581,-0.30256,0.03701,-8.233081184,1.007093914,-3.612993635,9.240175098,0.706356907,1.415714903,13.88033916,3.068901692,1.577604806,1.744720138,13.29153092,14.26379738,-783.176286,-782.877996,-783.123011,8.116888506,-1.449687335,4.78328792,3.333600585,1.16163746,0.860853781,36.3
00001566_LB-C,CC(C)[C@H]1COCC2=NS[C]N21,-108.1212692,138.5154877,-0.32007,0.03445,-8.709552798,0.93743273,-3.886060034,9.646985528,0.782703703,1.277622677,13.42758439,2.592430078,1.432972092,1.716050897,13.14689821,14.23512814,-894.970372,-894.613829,-894.935922,9.70203419,-0.93743273,5.31973346,4.38230073,1.805030255,0.554007334,37.2
00001568_LB-C,CC(C)[C@H]1C[C@H](C(C)(C)C)N2[C]SC=C12,-55.02577209,157.4762878,-0.30032,0.05284,-8.172127648,1.437850376,-3.367138636,9.609978024,0.58988806,1.695236888,14.79679127,3.129855228,1.582121871,3.048671944,13.29604799,15.56774919,-960.98115,-960.688727,-960.932086,7.957239222,-1.33510013,4.646169676,3.311069546,1.179808563,0.847595136,31.6
00001569_LB-C,CC(C)[C@H]1C[C@H](C(C)C)N2[C]SC=C12,-69.067276,149.2550049,-0.30122,0.05491,-8.196617908,1.494177974,-3.351219967,9.690795882,0.579450615,1.72577261,14.89690692,3.105364968,1.546575197,3.03723914,13.26050131,15.55631639,-921.663415,-921.36903,-921.611603,8.010627989,-1.409877057,4.710252523,3.300375466,1.156252044,0.864863336,30
00001570_LB-C,CC(C)[C@H]1C[C@H](C(F)(F)F)C2=CS[C]N21,-105.6007004,142.2029724,-0.31082,0.04169,-8.457847348,1.134443266,-3.661702041,9.592290614,0.698897812,1.43082434,13.92987757,2.844135528,1.47311732,2.768039059,13.18704343,15.28711631,-1140.817929,-1140.513597,-1140.777458,8.281299785,-1.101272569,4.691286177,3.590013608,1.373631582,0.72799724,35.4
00001571_LB-C,CC(C)[C@H]1C[C@H](C(F)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-36.34132385,20.34532738,-0.29716,0.03537,-8.086139624,0.962467218,-3.561836203,9.048606842,0.701029305,1.42647389,13.91561401,3.215843252,1.695251542,3.011461082,13.40917766,15.53053833,-1404.37415,-1404.088276,-1404.336808,7.779031764,-1.016128099,4.397579931,3.381451832,1.300057836,0.769196548,38.6
00001572_LB-C,CC(C)[C@H]1C[C@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]SC=C12,-120.1651001,-70.00330353,-0.33958,-0.00931,-9.240447212,-0.253338134,-4.746892673,8.987109078,1.253628383,0.797684556,11.85403982,2.061535664,1.812288811,2.131495203,13.52621493,14.65057245,-2728.779964,-2728.453348,-2728.795809,8.887678622,0.431164633,4.228256995,4.659421628,2.567276532,0.389517836,32.8
00001573_LB-C,CC(C)[C@H]1C[C@H](C(O)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-36.76305771,19.97207642,-0.2966,0.04432,-8.07090124,1.206009248,-3.432445996,9.276910488,0.635000496,1.57480192,14.4019283,3.231081636,1.699937099,2.806288444,13.41386321,15.32536569,-1380.353709,-1380.069737,-1380.315028,7.727275681,-1.052564163,4.389919922,3.337355759,1.268581621,0.788281955,53.9
00001574_LB-C,CC(C)[C@H]1C[C@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-162.5288239,38.3450737,-0.2866,0.03881,-7.79878724,1.056074434,-3.371356403,8.854861674,0.641796813,1.558125532,14.34725242,3.503195636,1.793489697,2.672816908,13.50741581,15.19189415,-1789.085932,-1788.811942,-1789.054237,7.455651486,-0.862465323,4.159058404,3.296593082,1.30648874,0.765410347,56.9
00001575_LB-C,CC(C)[C@H]1C[C@H](C(c2ccccc2)c2ccccc2)N2[C]SC=C12,-36.37464142,20.32445908,-0.29393,0.04444,-7.998246802,1.209274616,-3.394486093,9.207521418,0.625713225,1.598176226,14.47856425,3.303736074,1.690418063,2.686609996,13.40434418,15.20568724,-1305.123673,-1304.841224,-1305.084243,7.685832719,-1.072945502,4.37938911,3.306443608,1.248184285,0.801163748,55.3
00001576_LB-C,CC(C)[C@H]1C[C@H](C)C2=CS[C]N21,-86.73594666,137.3876953,-0.3005,0.05429,-8.1770257,1.477306906,-3.349859397,9.654332606,0.581166945,1.720675974,14.88019689,3.124957176,1.466521928,3.035219732,13.18044804,15.55429698,-843.029547,-842.735797,-842.977441,7.99334875,-1.417877208,4.705612979,3.287735771,1.148543935,0.870667607,35.4
00001577_LB-C,CC(C)[C@H]1C[C@H](C)N2[C]SC=C12,-86.67893219,137.5378265,-0.30302,0.05471,-8.245598428,1.488735694,-3.378431367,9.734334122,0.586264985,1.705713329,14.83113975,3.056384448,1.466206564,1.70140692,13.18013268,14.22048417,-843.031575,-842.715654,-842.97866,8.596652699,-1.439891231,5.018271965,3.578380734,1.275818526,0.783810534,28.2
00001578_LB-C,CC(C)[C@H]1C[C@H](C2CCCCC2)N2[C]SC=C12,-29.77959061,172.9433441,-0.29997,0.05608,-8.162603658,1.526015312,-3.318294173,9.68861897,0.568247975,1.759795097,15.00845443,3.139379218,1.624925834,3.047153459,13.33885195,15.56623071,-1038.399925,-1038.108044,-1038.347839,7.942490643,-1.41733298,4.679911812,3.262578831,1.137245856,0.879317339,29.8
00001579_LB-C,CC(C)[C@H]1C[C@H](CCO)C2=CS[C]N21,-80.96292877,142.6334381,-0.3006,0.05414,-8.17974684,1.473225196,-3.353260822,9.652972036,0.582429852,1.716944963,14.86796424,3.122236036,1.520958423,3.053157761,13.23488454,15.57223501,-957.570614,-957.276793,-957.519426,7.995280759,-1.392897143,4.694088951,3.301191808,1.160807504,0.861469276,31.8
00001580_LB-C,CC(C)[C@H]1C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2[C]SC=C12,154.4666748,28.18487167,-0.30054,0.05446,-8.178114156,1.481932844,-3.348090656,9.660047,0.580209964,1.723514008,14.88950178,3.12386872,1.779696223,2.958448997,13.49362234,15.47752624,-1562.868194,-1562.57908,-1562.819624,7.8671967,-1.321657698,4.594427199,3.272769501,1.165653491,0.857887878,53.2
00001581_LB-C,CC(C)[C@H]1C[C@H](COc2ccccc2)N2[C]SC=C12,28.1450367,116.1670227,-0.2963,0.05276,-8.06273782,1.435673464,-3.313532178,9.498411284,0.577964839,1.730209059,14.91145245,3.239245056,1.603363277,1.841975425,13.31728939,14.36105267,-1149.292469,-1148.999368,-1149.243223,7.975688551,-1.340052604,4.657870578,3.317817973,1.181646841,0.84627654,41
00001582_LB-C,CC(C)[C@H]1C[C@H](Cc2ccccc2)C2=CS[C]N21,28.41734314,117.8691177,-0.30149,0.04565,-8.203964986,1.24220041,-3.480882288,9.446165396,0.641347097,1.559218098,14.35083455,3.09801789,1.590413159,1.779451491,13.30433927,14.29852874,-1074.081059,-1073.76885,-1074.037323,8.495643983,-1.19011779,4.842880887,3.652763096,1.377555896,0.725923357,31.9
00001583_LB-C,CC(C)[C@H]1C[C@H](Cc2ccccc2)N2[C]SC=C12,28.12776947,116.1927032,-0.30718,0.04694,-8.358797852,1.277303116,-3.540747368,9.636100968,0.650516841,1.537239218,14.27877371,2.943185024,1.595830289,1.769852471,13.3097564,14.28892972,-1074.076347,-1073.758103,-1074.033229,8.659864782,-1.173301145,4.916582963,3.743281818,1.424989558,0.701759528,37.8
00001584_LB-C,CC(C)[C@H]1C[C@H](Cl)C2=CS[C]N21,-106.1486816,138.9290009,-0.31352,0.0264,-8.531318128,0.71838096,-3.906468584,9.249699088,0.824918554,1.212240887,13.21322101,2.770664748,1.426402412,2.743611166,13.14032853,15.26268841,-1263.322872,-1263.015476,-1263.297664,8.364675514,-0.685944971,4.525310243,3.839365272,1.628697802,0.613987444,30.3
00001585_LB-C,CC(C)[C@H]1C[C@H](F)C2=CS[C]N21,-106.1868896,139.1074982,-0.30984,0.03919,-8.431180176,1.066414766,-3.682382705,9.497594942,0.713861902,1.400831165,13.83154073,2.8708027,1.425133071,2.779376657,13.13905919,15.2984539,-902.963529,-902.659288,-902.924266,8.278823547,-1.068401198,4.673612373,3.605211175,1.390524778,0.719152953,35.3
00001586_LB-C,CC(C)[C@H]1C[C@H](c2ccccc2)C2=CS[C]N21,33.92201614,102.2388535,-0.30539,0.04385,-8.310089446,1.19321989,-3.558434778,9.503309336,0.666213085,1.501021253,14.16002802,2.99189343,1.563704735,1.722046112,13.27763085,14.24112336,-1034.764513,-1034.449799,-1034.722918,8.56380854,-1.131858183,4.847833361,3.715975178,1.424189993,0.702153508,30.3
00001588_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(C(C)C)[C]N1C(C)C,64.51268005,85.71604919,-0.27305,0.09442,-7.43007277,2.569300388,-2.430386191,9.999373158,0.295357366,3.385729001,20.33930722,3.871910106,1.700388493,1.916287098,13.41431461,14.43536434,-699.196477,-698.932028,-699.108232,7.196027519,-2.401269993,4.798648756,2.397378763,0.598858681,1.669843038,41.1
00001589_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(C)[C]N1C,-49.28102493,150.8055725,-0.28074,0.09182,-7.639328436,2.498550748,-2.570388844,10.13787918,0.325852118,3.068876784,19.3004627,3.66265444,1.587085403,1.850657369,13.30101152,14.36973461,-541.923044,-541.645197,-541.835417,7.560605856,-2.384453348,4.972529602,2.588076254,0.67351421,1.484749668,27
00001590_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(C2CCCCC2)[C]N1C1CCCCC1,130.2932281,45.59130859,-0.27399,0.09351,-7.455651486,2.544538014,-2.455556736,10.0001895,0.301482231,3.31694507,20.11378943,3.84633139,1.807639224,2.019148031,13.52156534,14.53822528,-932.682297,-932.420274,-932.596349,7.130012662,-2.338765407,4.734389035,2.395623628,0.60609854,1.649896731,36.1
00001591_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(Cc2ccccc2)[C]N1Cc1ccccc1,-52.9237709,28.15805244,-0.27925,0.05074,-7.59878345,1.380706436,-3.109038507,8.979489886,0.538233272,1.857930479,15.33020507,3.703199426,1.755694739,1.966464016,13.46962085,14.48554126,-1004.024789,-1003.756545,-1003.977842,7.299294782,-1.277493596,4.288394189,3.010900593,1.056983335,0.94608871,42.3
00001592_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(Cc2ccccn2)[C]N1Cc1ccccn1,-51.49964523,27.87276459,-0.28171,0.03111,-7.665723494,0.846546654,-3.40958842,8.512270148,0.682855043,1.46443965,14.04009009,3.636259382,1.743447515,1.949141727,13.45737363,14.46821897,-1036.110159,-1035.840209,-1036.082336,7.34571743,-0.757102782,4.051410106,3.294307324,1.339343643,0.746634372,36.9
00001593_LB-C,CC(C)[C@H]1[C@H](C(C)C)N([C@H](C)C2CCCCC2)[C]N1[C@H](C)C1CCCCC1,128.7516479,48.80445862,-0.27489,0.09345,-7.480141746,2.54290533,-2.468618208,10.02304708,0.304003154,3.289439551,20.02360873,3.82184113,1.883100116,2.024335754,13.59702623,14.543413,-1089.950994,-1089.688807,-1089.864774,7.134475332,-2.346166908,4.74032112,2.394154212,0.604597689,1.653992428,41.1
00001594_LB-C,CC(C)[C@H]1[C@H](C(C)C)N([C@H](C)c2cccc3ccccc23)[C]N1[C@H](C)c1cccc2ccccc12,-143.8999939,63.64945984,-0.2823,0.01315,-7.68177822,0.35782991,-3.661974155,8.03960813,0.833999276,1.199041809,13.16994598,3.620204656,1.881475332,3.040633521,13.59540145,15.55971077,-1389.945389,-1389.677633,-1389.938613,7.286015618,-0.184384446,3.735200032,3.550815586,1.687766547,0.592499005,43.5
00001595_LB-C,CC(C)[C@H]1[C@H](C(C)C)N([C@H](C)c2ccccc2)[C]N1[C@H](C)c1ccccc1,-156.90065,44.69018936,-0.27511,0.05107,-7.486128254,1.389686198,-3.048221028,8.875814452,0.523425286,1.910492341,15.50253652,3.815854622,1.799018324,2.01110922,13.51294444,14.53018647,-1082.66491,-1082.403142,-1082.61753,7.123073755,-1.289276132,4.206174944,2.916898812,1.011405706,0.988722917,44.8
00001596_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,-17.54696083,19.73342705,-0.30334,0.01723,-8.254306076,0.468852422,-3.892726827,8.723158498,0.868568544,1.151319613,13.01348205,3.0476768,1.718117227,1.933710077,13.43204334,14.45278732,-3683.04278,-3682.74691,-3683.030492,8.051036918,-0.334373683,4.192705301,3.858331617,1.775312334,0.563281165,42.2
00001597_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,15.45804501,126.722374,-0.31567,0.01785,-8.589822638,0.48572349,-4.052049574,9.075546128,0.904579489,1.105486044,12.86321025,2.712160238,1.718511717,1.79817354,13.43243783,14.31725079,-1917.86853,-1917.563373,-1917.854883,8.30374919,-0.371353976,4.337551583,3.966197607,1.813318315,0.551475156,39.6
00001598_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,-19.269207,64.6027832,-0.29234,0.03708,-7.954980676,1.008998712,-3.472990982,8.963979388,0.672785257,1.486358372,14.1119537,3.3470022,1.710143011,1.848202181,13.42406913,14.36727943,-1322.401973,-1322.120529,-1322.367193,7.658485262,-0.946412492,4.302448877,3.356036385,1.308903434,0.763998301,39.8
00001599_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C]N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1,-121.1774063,82.41643524,-0.26501,0.04011,-7.211293114,1.091449254,-3.05992193,8.302742368,0.563857205,1.773498663,15.0533835,4.090689762,1.996716233,2.161339667,13.71064235,14.68041691,-1554.477373,-1554.226877,-1554.450708,6.816346854,-0.725591981,3.770969418,3.045377437,1.229700205,0.813206338,47
00001600_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-46.55777359,33.25180435,-0.30893,-0.00753,-8.406417802,-0.204901842,-4.305659822,8.20151596,1.130199989,0.884799159,12.13965729,2.895565074,1.821976205,1.942122881,13.53590232,14.46120013,-2273.82066,-2273.5238,-2273.83666,8.077976204,0.4353824,3.821296902,4.256679302,2.370833665,0.42179256,44.5
00001601_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,-44.85463715,29.33106232,-0.29532,0.00943,-8.036070648,0.256603502,-3.889733573,8.29267415,0.91225261,1.096187601,12.832724,3.265912228,1.723733497,1.899046744,13.43765961,14.41812399,-2763.845608,-2763.562558,-2763.846084,7.70218677,0.012952626,3.844617072,3.857569698,1.935282981,0.516720299,40.2
00001602_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,-45.23252869,30.88412666,-0.29476,0.00941,-8.020832264,0.256059274,-3.882386495,8.276891538,0.910542613,1.098246239,12.83947353,3.281150612,1.725457934,1.90300106,13.43938405,14.42207831,-1520.908272,-1520.621734,-1520.907818,7.797100133,-0.012353976,3.904727054,3.892373079,1.940029095,0.515456187,39.4
00001603_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,-45.21473312,30.765131,-0.29278,0.01313,-7.966953692,0.357285682,-3.804834005,8.324239374,0.869554632,1.150014,13.00920141,3.335029184,1.722753872,1.903328175,13.43667999,14.42240542,-1322.423035,-1322.139686,-1322.418538,7.710322979,-0.122369666,3.916346322,3.793976656,1.837715269,0.544153938,39
00001604_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,-42.46628952,25.37103653,-0.32511,-0.05815,-8.846698254,-1.58234291,-5.214520582,7.264355344,1.87155113,0.534316153,10.9905495,2.455284622,1.816077433,1.873716375,13.53000355,14.39279362,-1743.481208,-1743.169444,-1743.541585,8.48353491,1.642942698,3.420296106,5.063238804,3.747685345,0.266831366,44.2
00001605_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,-44.30090332,28.629179,-0.27979,0.02022,-7.613477606,0.550214508,-3.531631549,8.163692114,0.763895871,1.309078944,13.53071818,3.68850527,1.717044902,1.925061906,13.43097102,14.44413915,-6072.631183,-6072.361571,-6072.620656,7.336519977,-0.286454408,3.811487192,3.525032784,1.630053507,0.613476794,38.4
00001606_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2ccc(C#N)cc2)[C]N1c1ccc(C#N)cc1,-43.60496902,27.97346115,-0.29848,-0.01451,-8.122058672,-0.394837414,-4.258448043,7.727221258,1.173408857,0.852217872,12.03283496,3.179924204,1.749047153,1.906429861,13.46297327,14.42550711,-1109.88423,-1109.596137,-1109.905082,7.83941386,0.567412113,3.636000874,4.203412986,2.429685986,0.411575819,38.5
00001607_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2ccc(C(C)(C)C)cc2)[C]N1c1ccc(C(C)(C)C)cc1,-103.9243546,79.74485016,-0.26422,0.04149,-7.189796108,1.129000986,-3.030397561,8.318797094,0.551961376,1.811720972,15.17870071,4.112186768,1.876015768,2.05973579,13.58994188,14.57881304,-1239.933526,-1239.681603,-1239.902622,6.855177522,-0.840941106,3.848059314,3.007118208,1.174976681,0.851080721,37.9
00001608_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,-46.31669617,32.79393768,-0.29407,0.00522,-8.002056398,0.142043508,-3.930006445,8.144099906,0.948229444,1.054597077,12.69636362,3.299926478,1.771008196,1.931752584,13.48493431,14.45082983,-1599.611585,-1599.328615,-1599.614283,7.700009858,0.073416357,3.81329675,3.886713108,1.980771465,0.5048538,38.4
00001609_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,-44.51832581,28.52171707,-0.27762,0.0211,-7.554428868,0.57416054,-3.490134164,8.128589408,0.749271237,1.334630172,13.61449148,3.747554008,1.717197034,1.930942086,13.43112315,14.45001933,-1844.622939,-1844.354884,-1844.610937,7.294151827,-0.326591223,3.810371525,3.483780302,1.59259079,0.627907687,38.3
00001610_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,-44.33581161,28.40202141,-0.27536,0.02905,-7.492931104,0.79049117,-3.351219967,8.283422274,0.677900685,1.475142336,14.07518035,3.809051772,1.714398108,1.958313263,13.42832422,14.47739051,-1123.913827,-1123.646967,-1123.893027,7.261634204,-0.56599712,3.913815662,3.347818542,1.431836596,0.698403716,38.5
00001611_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,-44.06369019,26.74658394,-0.25751,0.04224,-7.007207614,1.149409536,-2.928899039,8.15661715,0.525858295,1.901652991,15.47355547,4.294775262,1.725024624,1.985164164,13.43895074,14.50424141,-1075.867808,-1075.617783,-1075.834471,6.803530285,-0.907146442,3.855338363,2.948191922,1.127246792,0.887117184,38.3
00001612_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2ccc([N+](=O)[O-])cc2)[C]N1c1ccc([N+](=O)[O-])cc1,-42.93897247,26.01732635,-0.30509,-0.03768,-8.301926026,-1.025325552,-4.663625789,7.276600474,1.494475722,0.669130977,11.43255885,3.00005685,1.767465279,1.881573631,13.48139139,14.40065088,-1334.445579,-1334.152496,-1334.483148,7.975198746,1.022305087,3.47644683,4.498751916,2.910841125,0.343543312,38.7
00001613_LB-C,CC(C)[C@H]1[C@H](C(C)C)N(c2ccccc2)[C]N1c1ccccc1,-44.30791855,27.54813194,-0.27178,0.0326,-7.395514292,0.88709164,-3.254211326,8.282605932,0.639284993,1.564247574,14.3673244,3.906468584,1.712874564,1.988604584,13.42680068,14.50768183,-925.404513,-925.14209,-925.380074,7.140897222,-0.665019405,3.902958313,3.237938909,1.343115598,0.744537553,38.4
00001614_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(C)[C]N21)(C(C)C)C(C)C,152.4441681,12.89544964,-0.30171,0.08256,-8.209951494,2.246573184,-2.981689155,10.45652468,0.42511592,2.35229958,16.95106364,3.092031382,1.734921977,2.962735687,13.44884809,15.48181293,-1157.429184,-1157.131905,-1157.351061,8.089377781,-2.125836202,5.107606991,2.981770789,0.870364248,1.148944252,47
00001615_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(C3CCCCC3)[C]N21)(C(C)C)C(C)C,154.3646088,32.89921188,-0.30483,0.07946,-8.294851062,2.162217844,-3.066316609,10.45706891,0.449566587,2.224364599,16.53161083,3.007131814,1.835047292,1.938648891,13.54897341,14.45772614,-1352.803295,-1352.482939,-1352.731036,8.717335258,-1.966268553,5.341801905,3.375533353,1.066515159,0.93763318,32.1
00001616_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(Cc3ccccc3)[C]N21)(C(C)C)C(C)C,189.4993439,33.45973969,-0.31287,0.05207,-8.513630718,1.416897598,-3.54836656,9.930528316,0.633949416,1.577412922,14.41048884,2.788352158,1.808964861,2.735144527,13.52289098,15.25422177,-1388.479485,-1388.173885,-1388.429791,8.31580384,-1.352243312,4.834023576,3.481780264,1.25390305,0.797509824,36.8
00001617_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(Cc3ccccn3)[C]N21)(C(C)C)C(C)C,170.0293274,34.61074448,-0.31057,0.03173,-8.451044498,0.863417722,-3.793813388,9.31446222,0.772616802,1.294302684,13.48227214,2.850938378,1.80504666,2.622257017,13.51897277,15.14133426,-1404.531488,-1404.230365,-1404.504228,8.193978402,-0.741782764,4.467880583,3.726097819,1.553735009,0.643610393,44.4
00001618_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN([C@H](C)C3CCCCC3)[C]N21)(C(C)C)C(C)C,138.6345825,45.19569778,-0.30506,0.08297,-8.301109684,2.257729858,-3.021689913,10.55883954,0.43236806,2.312844295,16.82170394,3.000873192,1.860461143,2.959550152,13.57438726,15.4786274,-1431.43782,-1431.140411,-1431.362506,8.092915263,-2.04939938,5.071157321,3.021757941,0.900289666,1.110753614,35.6
00001619_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN([C@H](C)c3cccc4ccccc34)[C]N21)(C(C)C)C(C)C,143.7096405,64.85110474,-0.2861,0.01497,-7.78518154,0.407354658,-3.688913441,8.192536198,0.830517073,1.204069166,13.18642887,3.516801336,1.869296618,1.972374032,13.58322273,14.49145128,-1581.435914,-1581.156623,-1581.427826,7.599899117,-0.220085803,3.90999246,3.689906657,1.741104526,0.574348056,41.7
00001620_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN([C@H](C)c3ccccc3)[C]N21)(C(C)C)C(C)C,178.0814972,41.99243927,-0.30966,0.05459,-8.426282124,1.485470326,-3.470405899,9.91175245,0.607547311,1.645962349,14.63523777,2.875700752,1.827516658,2.878794649,13.54144277,15.39787189,-1427.802275,-1427.500224,-1427.750898,8.219230581,-1.398040098,4.80863534,3.410595242,1.209507384,0.826782881,33.3
00001621_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21)(C(C)C)C(C)C,199.7609863,-3.552190781,-0.31912,0.01928,-8.683701968,0.524635792,-4.079533088,9.20833776,0.903669623,1.10659911,12.8668596,2.618280908,1.798297455,1.882436023,13.51222357,14.40151327,-2727.986746,-2727.653135,-2727.972724,9.078022365,-0.381558251,4.729790308,4.348232057,1.9987273,0.500318378,33
00001622_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21)(C(C)C)C(C)C,197.7032166,2.160993338,-0.32765,0.02264,-8.91581521,0.616066096,-4.149874557,9.531881306,0.903360957,1.106977219,12.86809928,2.386167666,1.791222757,2.446180977,13.50514887,14.96525822,-1845.396586,-1845.075567,-1845.341425,8.735376417,-1.501008035,5.118192226,3.617184191,1.278187775,0.782357662,31.5
00001623_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3c(F)cccc3F)[C]N21)(C(C)C)C(C)C,192.3809967,0.845962644,-0.31496,0.03571,-8.570502544,0.971719094,-3.799391725,9.542221638,0.756395,1.322060563,13.57328025,2.731480332,1.789528797,1.853548823,13.50345491,14.37262607,-1547.666304,-1547.336869,-1547.633026,8.964387559,-0.905540969,4.934964264,4.029423295,1.645022256,0.607894511,29.2
00001624_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21)(C(C)C)C(C)C,135.9289093,55.12521744,-0.29046,0.04066,-7.903823244,1.106415524,-3.39870386,9.010238768,0.641003431,1.560054052,14.35357535,3.398159632,1.931209139,2.065349892,13.64513525,14.58442714,-1663.703569,-1663.42457,-1663.673184,7.591953389,-0.826818389,4.209385889,3.3825675,1.359077451,0.735793239,41.4
00001625_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21)(C(C)C)C(C)C,189.0734558,15.79311848,-0.32737,0.00966,-8.908196018,0.262862124,-4.322666947,9.171058142,1.018718301,0.981625636,12.4571165,2.393786858,1.839804389,1.895160119,13.5537305,14.41423737,-2023.372154,-2023.052502,-2023.368676,8.698178433,-0.094641249,4.396409841,4.301768592,2.10458234,0.475153659,35.1
00001626_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21)(C(C)C)C(C)C,193.879715,-1.012225747,-0.31448,0.02082,-8.557441072,0.566541348,-3.995449862,9.12398242,0.874816438,1.143096948,12.98652289,2.744541804,1.795129351,1.891621369,13.50905547,14.41069862,-2268.388329,-2268.081459,-2268.37501,8.350362318,-0.362428637,4.356395477,3.993966841,1.830845157,0.546195835,31.6
00001627_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21)(C(C)C)C(C)C,191.9069061,2.24502492,-0.31164,0.02472,-8.480160696,0.672665808,-3.903747444,9.152826504,0.832488418,1.201217913,13.17708064,2.82182218,1.794599544,1.877287365,13.50852566,14.39636461,-1646.919077,-1646.611075,-1646.899933,8.381165623,-0.520935042,4.451050332,3.930115291,1.735074313,0.57634419,31
00001628_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3cc(F)cc(F)c3)[C]N21)(C(C)C)C(C)C,192.3797913,0.533358753,-0.31365,0.02515,-8.53485561,0.68436671,-3.92524445,9.21922232,0.83562059,1.196715365,13.1623184,2.767127266,1.793560734,1.893906857,13.50748685,14.4129841,-1547.677593,-1547.368573,-1547.657815,8.408866828,-0.538187069,4.473526949,3.935339879,1.730949667,0.577717549,31.1
00001629_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21)(C(C)C)C(C)C,192.5323486,-9.388532639,-0.33902,-0.04586,-9.225208828,-1.247914804,-5.236561816,7.977294024,1.7187269,0.581826002,11.14631722,2.076774048,1.850672197,1.870984207,13.56459831,14.39006145,-1758.20754,-1757.876407,-1758.253982,9.010592516,1.263751839,3.873420339,5.137172177,3.406619431,0.293546145,35.6
00001630_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3ccc(Br)cc3)[C]N21)(C(C)C)C(C)C,188.6111298,-3.42149806,-0.29868,0.02881,-8.127500952,0.783960434,-3.671770259,8.911461386,0.756435799,1.321989256,13.57304646,3.174481924,1.793261828,1.880689786,13.50718794,14.39976703,-3922.780015,-3922.486369,-3922.740173,7.990518764,-1.084156599,4.537337682,3.453181083,1.314037044,0.761013553,31
00001631_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3ccc(C#N)cc3)[C]N21)(C(C)C)C(C)C,188.3199768,-2.137917042,-0.31513,0.00075,-8.575128482,0.02040855,-4.277359966,8.595537032,1.064262082,0.939618179,12.31938915,2.726854394,1.80662565,1.89012638,13.52055177,14.40920363,-1441.409334,-1441.099905,-1441.413069,8.419996291,0.101634579,4.159180856,4.260815435,2.182466788,0.458197121,38
00001632_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21)(C(C)C)C(C)C,157.9151306,40.98880005,-0.28903,0.04336,-7.864910942,1.179886304,-3.342512319,9.044797246,0.617614099,1.619134022,14.54727733,3.437071934,1.864993712,1.963491699,13.57891983,14.48256894,-1506.439797,-1506.160335,-1506.405963,7.604552267,-0.920670508,4.262611387,3.34194088,1.310061818,0.763322758,37
00001633_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21)(C(C)C)C(C)C,194.3486328,13.02059269,-0.31594,0.01758,-8.597169716,0.478376412,-4.059396652,9.075546128,0.907862786,1.10148804,12.85010223,2.70481316,1.818977792,1.896343101,13.53290391,14.41542035,-1686.273017,-1685.963652,-1686.234648,8.418254761,-1.044074207,4.731164484,3.687090277,1.436711275,0.696034073,34.1
00001634_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3ccc(Cl)cc3)[C]N21)(C(C)C)C(C)C,190.9782104,-2.021516323,-0.29893,0.02975,-8.134303802,0.80953915,-3.662382326,8.943842952,0.749847933,1.333603729,13.61112614,3.167679074,1.793099895,1.882103951,13.50702601,14.4011812,-1808.778103,-1808.483917,-1808.73659,8.00521292,-1.129626848,4.567419884,3.437793036,1.293774303,0.77293234,38.2
00001635_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3ccc(F)cc3)[C]N21)(C(C)C)C(C)C,191.1699219,-1.769477844,-0.29918,0.03719,-8.141106652,1.011991966,-3.564557343,9.153098618,0.694085663,1.440744353,13.96240173,3.160876224,1.791068513,1.886392938,13.50499463,14.40547018,-1448.4203,-1448.125037,-1448.37597,8.034519598,-1.206281362,4.62040048,3.414119118,1.261385177,0.792779254,33.8
00001636_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3ccc(O)cc3)[C]N21)(C(C)C)C(C)C,188.7050323,-4.336180687,-0.28089,0.04718,-7.643410146,1.283833852,-3.179788147,8.927243998,0.566303142,1.765838691,15.0282692,3.65857273,1.793723136,1.903783149,13.50764925,14.42286039,-1424.400858,-1424.123097,-1424.349025,7.558265675,-1.410448496,4.484357086,3.07390859,1.05354166,0.949179361,30.9
00001637_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21)(C(C)C)C(C)C,192.1710815,-5.268923759,-0.32005,-0.02302,-8.70900857,-0.626406428,-4.667707499,8.082602142,1.347801915,0.74194879,11.67130228,2.592974306,1.821403901,1.881068837,13.53533002,14.40014608,-1553.688157,-1553.376177,-1553.710919,8.489412572,0.619385887,3.935013343,4.554399229,2.635639391,0.379414575,53.3
00001638_LB-C,CC(C)[Si](OC[C@@H]1CCC2=NN(c3ccccc3)[C]N21)(C(C)C)C(C)C,188.3907928,-3.632370234,-0.29825,0.03965,-8.11580005,1.07893201,-3.51843402,9.19473206,0.673177743,1.485491774,14.10911244,3.186182826,1.790262844,1.912270924,13.50418896,14.43134817,-1349.168334,-1348.875054,-1349.111795,7.980559392,-1.538505345,4.759532368,3.221027024,1.089919585,0.917498881,31
00001639_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(C)[C]N21)(C(C)C)C(C)C,152.1631165,12.71273708,-0.32309,0.05458,-8.791731226,1.485198212,-3.653266507,10.27692944,0.649335789,1.540035244,14.28794087,2.51025165,1.740457306,2.517608904,13.45438342,15.03668615,-1249.66237,-1249.341591,-1249.611937,8.728845681,-1.372352536,5.050599108,3.678246572,1.339395343,0.746605553,28.1
00001640_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(C3CCCCC3)[C]N21)(C(C)C)C(C)C,154.2892609,32.06351471,-0.31873,0.06031,-8.673089522,1.641119534,-3.515984994,10.31420906,0.599277677,1.668675539,14.70970615,2.628893354,1.835982083,2.605532614,13.5499082,15.12460986,-1445.038711,-1444.728094,-1444.986633,8.452323434,-1.417115289,4.934719361,3.517604072,1.253722603,0.797624608,36
00001641_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccc3)[C]N21)(C(C)C)C(C)C,188.8800659,30.96037865,-0.32453,0.04447,-8.830915642,1.210090958,-3.810412342,10.0410066,0.722997345,1.383130945,13.77350807,2.471067234,1.817165055,2.504655669,13.53109117,15.02373291,-1480.7149,-1480.397257,-1480.673371,8.64351073,-1.130062231,4.88678648,3.75672425,1.443993629,0.692523831,28.6
00001642_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccn3)[C]N21)(C(C)C)C(C)C,170.1155853,34.49248505,-0.32286,0.02724,-8.785472604,0.741238536,-4.022117034,9.52671114,0.849056154,1.177778402,13.10023091,2.516510272,1.813701094,2.511349989,13.52762721,15.03042723,-1496.763583,-1496.449269,-1496.740872,8.55292398,-0.617998105,4.585461042,3.967462937,1.716377264,0.582622493,35
00001643_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN([C@H](C)C3CCCCC3)[C]N21)(C(C)C)C(C)C,138.9441071,44.79077148,-0.31803,0.06139,-8.654041542,1.670507846,-3.491766848,10.32454939,0.590458492,1.69359915,14.79142172,2.647941334,1.870708038,2.655652548,13.58463415,15.17472979,-1523.671242,-1523.361381,-1523.618899,8.431751615,-1.42432631,4.928038963,3.503712653,1.245526105,0.802873577,33.5
00001644_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21)(C(C)C)C(C)C,143.2939453,65.80044556,-0.29489,0.00742,-8.024369746,0.201908588,-3.911230579,8.226278334,0.929808354,1.075490444,12.76486546,3.27761313,1.877533791,1.976813275,13.59145991,14.49589052,-1673.685048,-1673.397672,-1673.685366,7.819903286,0.008653225,3.905625031,3.914278256,1.961475326,0.509820331,34
00001645_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN([C@H](C)c3ccccc3)[C]N21)(C(C)C)C(C)C,169.5437775,35.83690643,-0.32313,0.05016,-8.792819682,1.364923824,-3.713947929,10.15774351,0.678960303,1.472840158,14.06763234,2.509163194,1.835045615,2.477633154,13.54897173,14.9967104,-1520.039894,-1519.728634,-1519.988007,8.469820364,-1.411917912,4.940869138,3.528951226,1.260253653,0.793491055,44.8
00001646_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21)(C(C)C)C(C)C,199.8490295,-3.20912528,-0.33271,0.01224,-9.053504894,0.333067536,-4.360218679,9.38657243,1.012696971,0.987462221,12.47625256,2.248477982,1.809197302,2.329225848,13.52312342,14.84830309,-2820.21657,-2819.893264,-2820.208889,8.797608888,-0.209010763,4.503309826,4.294299063,2.047494526,0.488401794,33.7
00001647_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21)(C(C)C)C(C)C,200.6332397,4.501513481,-0.33891,0.01602,-9.222215574,0.435926628,-4.393144473,9.658142202,0.999142379,1.000858357,12.52017368,2.079767302,1.801395451,1.82959245,13.51532157,14.3486697,-1937.633325,-1937.296554,-1937.585762,9.164010389,-1.294255818,5.229133104,3.934877286,1.480480507,0.675456378,34.4
00001648_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)cccc3F)[C]N21)(C(C)C)C(C)C,195.5113068,2.387007952,-0.32852,0.02721,-8.939489128,0.740422194,-4.099533467,9.679911322,0.868095486,1.151947011,13.01553906,2.362493748,1.799487928,1.838130314,13.51341404,14.35720756,-1639.895816,-1639.561282,-1639.871351,9.103138488,-0.665726901,4.884432694,4.218705793,1.821857285,0.548890414,31.4
00001649_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21)(C(C)C)C(C)C,135.7865143,54.77812195,-0.3044,0.03227,-8.28315016,0.878111878,-3.702519141,9.161262038,0.748185563,1.336566822,13.62084106,3.018832716,1.938468333,2.038346812,13.65239445,14.55742406,-1755.929236,-1755.636712,-1755.907655,7.959987574,-0.587249223,4.273618398,3.686369175,1.589907711,0.628967325,34.4
00001650_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21)(C(C)C)C(C)C,189.2824554,15.37682533,-0.33863,0.00055,-9.214596382,0.01496627,-4.599815056,9.229562652,1.146224331,0.87242957,12.09910185,2.087386494,1.850309446,1.886510896,13.56423556,14.40558814,-2115.603919,-2115.2734,-2115.610131,8.993884717,0.169037217,4.41242375,4.581460967,2.378486947,0.420435353,33.1
00001652_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21)(C(C)C)C(C)C,195.6597137,2.229315281,-0.32284,0.0115,-8.784928376,0.3129311,-4.235998638,9.097859476,0.986148693,1.014045861,12.56341076,2.5170545,1.805652397,1.865764005,13.51957851,14.38484125,-1739.148193,-1738.828932,-1739.142825,8.687538775,-0.146070795,4.416804785,4.27073399,2.064746995,0.484320841,33.7
00001653_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3cc(F)cc(F)c3)[C]N21)(C(C)C)C(C)C,182.6596527,13.33800411,-0.32653,0.01136,-8.885338442,0.309121504,-4.288108469,9.194459946,0.999943137,1.000056866,12.51754588,2.416644434,1.805052988,1.874997031,13.5189791,14.39407428,-1639.912478,-1639.592786,-1639.909092,8.699266889,-0.0921378,4.395702345,4.303564544,2.106679017,0.474680762,54.6
00001654_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21)(C(C)C)C(C)C,180.0425262,14.21322536,-0.33629,-0.05283,-9.150921706,-1.437578262,-5.294249984,7.713343444,1.816921747,0.550381436,11.04322179,2.15106117,1.859110152,1.859532573,13.57303627,14.37860982,-1850.437594,-1850.111043,-1850.492928,8.885909881,1.505715608,3.690097137,5.195812744,3.657961982,0.273376269,56.4
00001655_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Br)cc3)[C]N21)(C(C)C)C(C)C,186.0967865,0.773761749,-0.30917,0.01677,-8.412948538,0.456335178,-3.97830668,8.869283716,0.892232369,1.120784265,12.91336762,2.889034338,1.803864233,1.870618701,13.51779035,14.38969595,-4015.005955,-4014.701585,-4014.974765,8.282333818,-0.848723566,4.565528692,3.716805126,1.512928872,0.660969606,31
00001656_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C#N)cc3)[C]N21)(C(C)C)C(C)C,187.549881,-1.0700773,-0.32631,-0.00876,-8.879351934,-0.238371864,-4.558861899,8.64098007,1.202596329,0.83153422,11.9650207,2.422630942,1.817608176,1.877489712,13.53153429,14.39656696,-1533.636244,-1533.315706,-1533.65019,8.722287733,0.379490184,4.171398774,4.550888959,2.482451503,0.402827608,40.8
00001658_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21)(C(C)C)C(C)C,193.3397217,13.01638794,-0.32678,0.00829,-8.892141292,0.225582506,-4.333279393,9.117723798,1.029714801,0.971142688,12.42274668,2.409841584,1.824855129,1.88558936,13.53878124,14.40466661,-1778.503482,-1778.183672,-1778.501348,8.702477834,-0.058069128,4.380273481,4.322204353,2.132452523,0.468943617,30.8
00001659_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Cl)cc3)[C]N21)(C(C)C)C(C)C,186.4732819,0.89062196,-0.30805,0.01993,-8.38247177,0.542323202,-3.920074284,8.924794972,0.860915149,1.161554656,13.04703908,2.919511106,1.802915595,1.873856132,13.51684171,14.39293338,-1901.008759,-1900.705328,-1900.974444,8.256782313,-0.933759191,4.595270752,3.661511561,1.458746137,0.685520239,30.7
00001660_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(F)cc3)[C]N21)(C(C)C)C(C)C,190.2024078,-0.405223668,-0.30978,0.02617,-8.429547492,0.712122338,-3.858712577,9.14166983,0.81438419,1.227921677,13.26463268,2.872435384,1.801217834,1.876074349,13.51514395,14.39515159,-1540.652073,-1540.3464,-1540.615691,8.317790272,-0.990005155,4.653897714,3.663892559,1.442243632,0.693364129,37.1
00001661_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(O)cc3)[C]N21)(C(C)C)C(C)C,185.3863525,0.817997813,-0.29096,0.03457,-7.917428944,0.940698098,-3.488365423,8.858127042,0.686866042,1.455887959,14.01205217,3.384553932,1.803600773,1.898771863,13.51752689,14.41784911,-1516.628028,-1516.340313,-1516.600495,7.829127951,-0.749211476,4.289169714,3.539958237,1.460807704,0.684552797,30.6
00001662_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21)(C(C)C)C(C)C,181.0364075,13.64283657,-0.33295,-0.03065,-9.06003563,-0.83402941,-4.94703252,8.22600622,1.487546332,0.672247969,11.44277834,2.241947246,1.831028528,1.875267674,13.54495464,14.39434492,-1645.925436,-1645.601338,-1645.956545,8.819160317,0.846519443,3.986320437,4.83283988,2.929561443,0.341348021,37.8
00001663_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C#N)C2=NN(c3ccccc3)[C]N21)(C(C)C)C(C)C,187.6533813,-1.314150572,-0.30909,0.03085,-8.410771626,0.83947169,-3.785649968,9.250243316,0.774636147,1.290928656,13.47120992,2.89121125,1.798902721,1.896486802,13.51282884,14.41556405,-1441.395701,-1441.092655,-1441.347464,8.246305924,-1.312596302,4.779451113,3.466854811,1.257370564,0.795310491,59.8
00001664_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C)[C]N21)(C(C)C)C(C)C,151.4574738,12.76004887,-0.31924,0.06453,-8.686967336,1.755951642,-3.465507847,10.44291898,0.575018568,1.739074276,14.9405183,2.61501554,1.754610383,2.629973236,13.4685365,15.14905048,-1494.535539,-1494.218698,-1494.475879,8.621687187,-1.623432124,5.122559656,3.499127532,1.195095256,0.836753384,29.8
00001665_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C3CCCCC3)[C]N21)(C(C)C)C(C)C,153.2991333,31.43836403,-0.31536,0.06742,-8.581387104,1.834592588,-3.373397258,10.41597969,0.546266861,1.830607111,15.24062157,2.720595772,1.843550253,1.931822703,13.55747637,14.45089995,-1689.911132,-1689.578137,-1689.852128,9.061260143,-1.605581446,5.333420794,3.727839349,1.302802343,0.767576145,28.4
00001666_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccc3)[C]N21)(C(C)C)C(C)C,179.890274,31.65920258,-0.3145,0.04923,-8.5579853,1.339617222,-3.609184039,9.897602522,0.658048724,1.519644311,14.22108633,2.743997576,1.827734016,2.398732259,13.54166013,14.91780951,-1725.586101,-1725.281369,-1725.533111,8.292184345,-1.441932086,4.867058215,3.425126129,1.205193002,0.829742621,39.9
00001667_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccn3)[C]N21)(C(C)C)C(C)C,181.5279541,31.52234459,-0.32486,0.03244,-8.839895404,0.882737816,-3.978578794,9.72263322,0.814033033,1.228451376,13.26636937,2.462087472,1.824964157,2.507133198,13.53889027,15.02621044,-1741.620567,-1741.302106,-1741.588762,8.665769655,-0.865458577,4.765614116,3.900155539,1.595934213,0.626592244,27
00001668_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN([C@H](C)C3CCCCC3)[C]N21)(C(C)C)C(C)C,139.3462982,44.27956772,-0.3157,0.06733,-8.59063898,1.832143562,-3.379247709,10.42278254,0.547805494,1.825465445,15.22376389,2.711343896,1.881819221,1.962103877,13.59574534,14.48118112,-1768.554906,-1768.221934,-1768.497008,9.060634281,-1.575485637,5.318059959,3.742574322,1.316914689,0.759350631,27.5
00001669_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21)(C(C)C)C(C)C,143.2370911,65.9240799,-0.29201,0.01012,-7.946000914,0.275379368,-3.835310773,8.221380282,0.894594838,1.117824469,12.90366351,3.355981962,1.888357865,1.993521196,13.60228398,14.51259844,-1918.555128,-1918.270277,-1918.552288,7.751194501,-0.077280376,3.914237439,3.836957063,1.880601232,0.531744839,38.8
00001670_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN([C@H](C)c3ccccc3)[C]N21)(C(C)C)C(C)C,167.9464111,35.44730759,-0.31395,0.04485,-8.54301903,1.22043129,-3.66129387,9.76345032,0.686492601,1.45667994,14.01464879,2.758963846,1.848263451,2.530083491,13.56218957,15.04916074,-1764.913254,-1764.610129,-1764.874608,8.248455625,-1.051611764,4.650033695,3.59842193,1.392316835,0.718227328,50.6
00001671_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21)(C(C)C)C(C)C,191.838913,10.46363926,-0.33027,0.01408,-8.987109078,0.383136512,-4.301986283,9.37024559,0.987545406,1.012611667,12.55870856,2.314873798,1.81600428,1.87493755,13.52993039,14.3940148,-3065.089098,-3064.750717,-3065.084043,9.207820743,-0.137553627,4.672687185,4.535133558,2.200814604,0.45437721,37.6
00001672_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21)(C(C)C)C(C)C,188.5080872,12.63560677,-0.33595,0.01728,-9.14166983,0.470212992,-4.335728419,9.611882822,0.977880259,1.022620092,12.59152258,2.160313046,1.813482798,2.267585584,13.52740891,14.78666283,-2182.50065,-2182.171481,-2182.449624,8.957149327,-1.388488896,5.172819112,3.784330215,1.38426986,0.722402494,29.6
00001673_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)cccc3F)[C]N21)(C(C)C)C(C)C,187.1050873,12.99015427,-0.31897,0.02971,-8.679620258,0.808450694,-3.935584782,9.488070952,0.816226378,1.22515031,13.25554636,2.622362618,1.812056721,2.470264544,13.52598284,14.98934179,-1884.770218,-1884.46167,-1884.744657,8.396023047,-0.695550595,4.545786821,3.850236226,1.630555895,0.613287777,46.2
00001674_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21)(C(C)C)C(C)C,135.6296539,54.38576126,-0.29732,0.03396,-8.090493448,0.924099144,-3.583197152,9.014592592,0.712139883,1.404218502,13.8426466,3.211489428,1.947532239,2.065349732,13.66145835,14.58442698,-2000.8052,-2000.519689,-2000.781598,7.769154025,-0.642243463,4.205698744,3.563455281,1.509643738,0.662407941,34.6
00001675_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21)(C(C)C)C(C)C,189.7789917,16.30289841,-0.33614,0.00195,-9.146839996,0.05306223,-4.546888883,9.199902226,1.123609687,0.889988767,12.15667215,2.15514288,1.861615082,1.900489923,13.5755412,14.41956717,-2360.477697,-2360.149533,-2360.482414,8.92980187,0.128356174,4.400722848,4.529079022,2.330589484,0.429075994,38.6
00001676_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21)(C(C)C)C(C)C,191.9838409,10.8549757,-0.32265,0.01234,-8.77975821,0.335788676,-4.221984767,9.115546886,0.977733733,1.022773344,12.59202504,2.522224666,1.81858623,1.899771978,13.53251234,14.41884922,-2605.490859,-2605.163983,-2605.486781,8.894753586,-0.110968089,4.502860838,4.391892749,2.141829673,0.466890534,39
00001677_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21)(C(C)C)C(C)C,187.7770538,13.01187611,-0.31765,0.01893,-8.64370121,0.515111802,-4.064294704,9.158813012,0.901781236,1.108916398,12.87445715,2.658281666,1.816619819,1.884674712,13.53054593,14.40375196,-1984.020535,-1983.707435,-1984.008611,8.51988934,-0.324468734,4.422179037,4.097710303,1.898524414,0.526724857,60.7
00001678_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)cc(F)c3)[C]N21)(C(C)C)C(C)C,184.981369,13.27017021,-0.31917,0.019,-8.685062538,0.5170166,-4.084022969,9.202079138,0.906275819,1.10341684,12.85642608,2.616920338,1.816199103,1.900474046,13.53012522,14.41955129,-1884.788264,-1884.475269,-1884.776531,8.517032143,-0.319271356,4.41815175,4.098880393,1.90134036,0.52594476,35
00001679_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21)(C(C)C)C(C)C,195.7414856,11.6706152,-0.34462,-0.04972,-9.377592668,-1.352950808,-5.365271738,8.02464186,1.793609068,0.557535094,11.06667606,1.924390208,1.871604764,1.878028117,13.58553088,14.39710536,-2095.308575,-2094.968964,-2095.359078,9.241290765,1.374257334,3.933516716,5.30777405,3.581078638,0.279245474,40.6
00001680_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Br)cc3)[C]N21)(C(C)C)C(C)C,192.3575134,11.58577633,-0.30611,0.02009,-8.329681654,0.546677026,-3.891502314,8.87635868,0.85304069,1.172277023,13.08219386,2.972301222,1.81620694,1.886314673,13.53013305,14.40539192,-4259.883528,-4259.582276,-4259.84976,8.197488673,-0.918874555,4.558181614,3.639307059,1.452833278,0.688310225,32.6
00001681_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C#N)cc3)[C]N21)(C(C)C)C(C)C,192.9328766,12.89379978,-0.32287,-0.00577,-8.785744718,-0.157009778,-4.471377248,8.62873494,1.158525243,0.863166345,12.06873107,2.516238158,1.829261758,1.894329265,13.54318787,14.41340651,-1778.511305,-1778.194152,-1778.521967,8.630177144,0.290127947,4.170024599,4.460152545,2.385233019,0.419246251,37.9
00001682_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21)(C(C)C)C(C)C,158.2211456,46.47187805,-0.29748,0.03437,-8.094847272,0.935255818,-3.579795727,9.03010309,0.709567616,1.409308961,13.85933638,3.207135604,1.884571808,1.967090657,13.59849792,14.4861679,-1843.53857,-1843.249757,-1843.512732,7.859006068,-0.703088153,4.281047111,3.577958957,1.495170454,0.668820065,30.7
00001683_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21)(C(C)C)C(C)C,189.010376,15.72529507,-0.32331,0.01123,-8.797717734,0.305584022,-4.246066856,9.103301756,0.990249704,1.0098463,12.54964191,2.504265142,1.84046578,1.901947125,13.55439189,14.42102437,-2023.377088,-2023.060699,-2023.343694,8.609387635,-0.908697492,4.759042563,3.850345071,1.557577703,0.642022544,30.9
00001684_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Cl)cc3)[C]N21)(C(C)C)C(C)C,193.42659,12.64040184,-0.30605,0.02176,-8.32804897,0.592120064,-3.867964453,8.920169034,0.838613537,1.192444381,13.14831538,2.973933906,1.815981829,1.888231033,13.52990794,14.40730828,-2145.883267,-2145.581919,-2145.847312,8.200100967,-0.978385887,4.589243427,3.61085754,1.420527412,0.703963888,36.5
00001685_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(F)cc3)[C]N21)(C(C)C)C(C)C,184.6068726,13.30402184,-0.3063,0.02876,-8.33485182,0.782599864,-3.776125978,9.117451684,0.781968904,1.278823231,13.43152058,2.967131056,1.814160885,1.891930553,13.528087,14.4110078,-1785.534271,-1785.233566,-1785.497883,8.182604037,-0.990168423,4.58638623,3.596217807,1.40990988,0.709265191,34.6
00001686_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(O)cc3)[C]N21)(C(C)C)C(C)C,192.9839325,11.94378281,-0.28774,0.03824,-7.829808236,1.040563936,-3.39462215,8.870372172,0.649547692,1.539532836,14.28629365,3.47217464,1.815774241,1.913399113,13.52970036,14.43247636,-1761.498735,-1761.214614,-1761.467828,7.731330179,-0.84102274,4.28617646,3.44515372,1.384577171,0.722242155,47.6
00001687_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21)(C(C)C)C(C)C,195.4137268,11.91881657,-0.33188,-0.02979,-9.030919432,-0.810627606,-4.920773519,8.220291826,1.47281949,0.678969831,11.46481691,2.271063444,1.843487978,1.888966932,13.55741409,14.40804418,-1890.793951,-1890.469435,-1890.823339,8.830534682,0.799688623,4.01542303,4.815111653,2.887030838,0.346376626,33
00001688_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccccc3)[C]N21)(C(C)C)C(C)C,193.5619202,12.72727489,-0.30683,0.03065,-8.349273862,0.83402941,-3.757622226,9.183303272,0.768771562,1.300776525,13.50349754,2.952709014,1.813043519,1.912990413,13.52696963,14.43206766,-1686.2708,-1685.969128,-1686.220786,8.208917461,-1.36095096,4.78493421,3.423983251,1.225059822,0.816286668,33.2
00001689_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(C)[C]N21)(C(C)C)C(C)C,153.9214478,18.36629486,-0.30411,0.07961,-8.275258854,2.166299554,-3.05447965,10.44155841,0.446765012,2.238313148,16.5773431,3.026724022,1.752242502,2.680968546,13.46616862,15.20004579,-1196.74882,-1196.452558,-1196.675423,8.061703787,-1.997235126,5.029469456,3.03223433,0.91405715,1.094023497,61.8
00001690_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(C3CCCCC3)[C]N21)(C(C)C)C(C)C,154.018219,34.59410858,-0.30384,0.07937,-8.267911776,2.159768818,-3.054071479,10.42768059,0.447240041,2.235935756,16.56954849,3.0340711,1.846183166,2.94691406,13.56010928,15.46599131,-1392.124898,-1391.829152,-1392.052804,8.047662704,-1.961778672,5.004720688,3.042942016,0.925076212,1.080992016,36.1
00001691_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(Cc3ccccc3)[C]N21)(C(C)C)C(C)C,177.9411621,41.7325325,-0.31014,0.05378,-8.439343596,1.463429092,-3.487957252,9.902772688,0.614264619,1.627962882,14.57622399,2.86263928,1.828368846,2.839999168,13.54229496,15.35907641,-1427.80076,-1427.4976,-1427.749312,8.249408024,-1.399972107,4.824690066,3.424717958,1.215486688,0.822715716,28.3
00001692_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(Cc3ccccn3)[C]N21)(C(C)C)C(C)C,169.5895996,35.5111084,-0.31025,0.03276,-8.44233685,0.891445464,-3.775445693,9.333782314,0.763569885,1.30963782,13.53255054,2.859646026,1.824205175,1.896446274,13.53813129,14.41552352,-1443.845602,-1443.52685,-1443.817457,8.673688173,-0.765864853,4.719776513,3.95391166,1.656160771,0.603806115,46.9
00001693_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN([C@H](C)C3CCCCC3)[C]N21)(C(C)C)C(C)C,137.9483643,46.56148148,-0.30512,0.08201,-8.302742368,2.231606914,-3.035567727,10.53434928,0.437363105,2.286429715,16.73510003,2.999240508,1.877750042,2.9053328,13.59167616,15.42441005,-1470.757897,-1470.461817,-1470.684231,8.056751312,-2.004554992,5.030653152,3.02609816,0.910147231,1.098723334,39.5
00001694_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21)(C(C)C)C(C)C,151.4232941,65.52548218,-0.28657,0.01638,-7.797970898,0.445722732,-3.676124083,8.24369363,0.819650079,1.220032823,13.23876796,3.504011978,1.886873317,2.011133176,13.60079943,14.53021042,-1620.753402,-1620.47127,-1620.741537,7.677206705,-0.322863261,4.000034983,3.677171722,1.690184202,0.591651489,41.2
00001695_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN([C@H](C)c3ccccc3)[C]N21)(C(C)C)C(C)C,164.9163666,42.31800461,-0.30933,0.0542,-8.417302362,1.47485788,-3.471222241,9.892160242,0.609037033,1.64193628,14.62203773,2.884680514,1.846616988,1.941196565,13.5605431,14.46027381,-1467.114368,-1466.797004,-1467.063575,8.63591875,-1.38214864,5.009033695,3.626885055,1.313057168,0.761581464,27.4
00001696_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21)(C(C)C)C(C)C,189.8638763,-2.167348385,-0.31171,0.0214,-8.482065494,0.58232396,-3.949870767,9.064389454,0.860591833,1.161991041,13.04846982,2.819917382,1.816940533,1.872014401,13.53086665,14.39109165,-2767.302279,-2766.975467,-2767.286768,8.893012057,-0.422076025,4.657544041,4.235468016,1.925820685,0.519259144,51.3
00001697_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21)(C(C)C)C(C)C,192.6146393,13.88109493,-0.32744,0.02261,-8.910100816,0.615249754,-4.147425531,9.52535057,0.902913673,1.107525592,12.8698972,2.39188206,1.811796628,2.445278542,13.52572274,14.96435579,-1884.716674,-1884.396923,-1884.661767,8.700872361,-1.49409634,5.097484351,3.603388011,1.273609124,0.785170255,31
00001698_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3c(F)cccc3F)[C]N21)(C(C)C)C(C)C,191.1373291,26.36053276,-0.31532,0.03539,-8.580298648,0.963011446,-3.808643601,9.543310094,0.759996581,1.315795394,13.55273901,2.721684228,1.810276367,1.871435377,13.52420248,14.39051262,-1586.98307,-1586.655478,-1586.950417,8.914236949,-0.888533844,4.901385397,4.012851552,1.642696532,0.608755166,33.4
00001699_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21)(C(C)C)C(C)C,136.3061523,54.9887352,-0.29277,0.04481,-7.966681578,1.219342834,-3.373669372,9.186024412,0.619508752,1.614182201,14.53104209,3.335301298,1.945979113,2.063656451,13.65990523,14.5827337,-1703.019769,-1702.738715,-1702.969174,7.647872816,-1.376760783,4.512316799,3.135556016,1.089430549,0.917910739,37.3
00001700_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21)(C(C)C)C(C)C,181.4151611,33.7518692,-0.32694,0.00987,-8.896495116,0.268576518,-4.313959299,9.165071634,1.015280926,0.984949066,12.46801283,2.40548776,1.85808032,1.912886699,13.57200644,14.43196395,-2062.693671,-2062.375066,-2062.690469,8.669688097,-0.087130903,4.3784095,4.291278597,2.102940805,0.475524559,34.3
00001701_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21)(C(C)C)C(C)C,189.9020233,28.24923515,-0.31465,0.02026,-8.56206701,0.551302964,-4.005382023,9.113369974,0.880194988,1.1361119,12.96362142,2.739915866,1.81573551,1.915528541,13.52966162,14.43460579,-2307.707848,-2307.385482,-2307.69584,8.772030172,-0.326754491,4.549392332,4.222637841,1.959676044,0.510288424,39
00001702_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21)(C(C)C)C(C)C,190.9804077,26.51867294,-0.31176,0.02435,-8.483426064,0.66259759,-3.910414237,9.146023654,0.835955607,1.196235771,13.16074599,2.818556812,1.815183725,1.893837683,13.52910984,14.41291493,-1686.238352,-1685.930772,-1686.220215,8.369682412,-0.493533162,4.431607787,3.938074625,1.749752291,0.571509468,32.1
00001703_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3cc(F)cc(F)c3)[C]N21)(C(C)C)C(C)C,190.9134979,26.86421394,-0.31373,0.02477,-8.537032522,0.674026378,-3.931503072,9.2110589,0.839030375,1.191851964,13.14637306,2.764950354,1.8141592,1.90923131,13.52808531,14.42830856,-1586.998159,-1586.689804,-1586.97959,8.390771247,-0.505288487,4.448029867,3.94274138,1.747426395,0.57227017,36.7
00001704_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21)(C(C)C)C(C)C,178.3305359,28.76116562,-0.33659,-0.04474,-9.159085126,-1.217438036,-5.188261581,7.94164709,1.694740268,0.590060919,11.17331655,2.14289775,1.867044463,1.886614803,13.58097058,14.40569205,-1797.531519,-1797.205622,-1797.577715,8.868113626,1.257057834,3.805527896,5.06258573,3.367440074,0.296961484,38.3
00001705_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3ccc(Br)cc3)[C]N21)(C(C)C)C(C)C,190.336441,29.20362473,-0.29884,0.02849,-8.131854776,0.775252786,-3.678300995,8.907107562,0.759500102,1.316655517,13.55555904,3.1701281,1.813817649,1.897413905,13.52774376,14.41649115,-3962.102177,-3961.808864,-3962.062979,7.981457368,-1.066632457,4.524044913,3.457412455,1.321129776,0.75692791,36.8
00001706_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3ccc(C#N)cc3)[C]N21)(C(C)C)C(C)C,189.5815125,30.09878922,-0.314,0.00174,-8.5443796,0.047347836,-4.248515882,8.591727436,1.050422475,0.951997909,12.35997783,2.757603276,1.826070014,1.908537522,13.53999613,14.42761477,-1480.725727,-1480.417758,-1480.728575,8.380267647,0.077498067,4.15138479,4.228882857,2.153913829,0.464271127,30.8
00001707_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21)(C(C)C)C(C)C,147.0914612,48.87562943,-0.29014,0.04209,-7.895115596,1.145327826,-3.374893885,9.040443422,0.629941929,1.587447912,14.44338997,3.40686728,1.882720344,1.977379848,13.59664646,14.49645709,-1545.753906,-1545.472667,-1545.720725,7.652906925,-0.902901463,4.277904194,3.375002731,1.331334564,0.751125996,31.9
00001708_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21)(C(C)C)C(C)C,182.1327667,33.00595474,-0.31564,0.01765,-8.589006296,0.48028121,-4.054362543,9.069287506,0.906237432,1.103463579,12.85657932,2.71297658,1.834352338,1.912639278,13.54827845,14.43171652,-1725.590593,-1725.282324,-1725.579092,8.388431067,-0.312958311,4.350694689,4.037736378,1.873645041,0.533719023,39.5
00001709_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3ccc(Cl)cc3)[C]N21)(C(C)C)C(C)C,190.3318176,29.42577553,-0.29916,0.02932,-8.140562424,0.797838248,-3.671362088,8.938400672,0.753988329,1.326280475,13.58711582,3.161420452,1.813679272,1.898446105,13.52760539,14.41752335,-1848.094897,-1847.800913,-1848.054048,7.999716218,-1.111558479,4.555637348,3.444078869,1.301868252,0.768126881,34.4
00001710_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3ccc(F)cc3)[C]N21)(C(C)C)C(C)C,179.5121307,30.09534454,-0.2993,0.03748,-8.14437202,1.019883272,-3.562244374,9.164255292,0.692341307,1.444374313,13.97430306,3.157610856,1.811316042,1.900520371,13.52524216,14.41959762,-1487.744067,-1487.451095,-1487.714309,7.972178281,-0.809756841,4.390967561,3.58121072,1.460392276,0.684747527,50.8
00001711_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3ccc(O)cc3)[C]N21)(C(C)C)C(C)C,191.1277771,30.53680229,-0.2808,0.047,-7.64096112,1.2789358,-3.18101266,8.91989692,0.567206193,1.763027296,15.01905165,3.661021756,1.814088248,1.918989271,13.52801436,14.43806652,-1463.71714,-1463.439846,-1463.676992,7.545557952,-1.092483287,4.319020619,3.226537332,1.205197205,0.829739727,33.9
00001712_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21)(C(C)C)C(C)C,178.5693665,29.39598274,-0.32277,-0.02647,-8.783023578,-0.720285758,-4.751654668,8.06273782,1.400158519,0.714204847,11.58033986,2.518959298,1.841641846,1.894987697,13.55556796,14.41406494,-1593.013676,-1592.70031,-1593.040778,8.527127572,0.737483363,3.894822105,4.632305468,2.754715539,0.363013889,37.6
00001713_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](C)C2=NN(c3ccccc3)[C]N21)(C(C)C)C(C)C,190.5254059,29.92008781,-0.29803,0.03963,-8.109813542,1.078387782,-3.51571288,9.188201324,0.672614618,1.486735454,14.11319002,3.192169334,1.810819563,1.927941573,13.52474568,14.44701882,-1388.485672,-1388.19314,-1388.429441,7.960205265,-1.530124233,4.745164749,3.215040516,1.089159815,0.918138905,34.8
00001714_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(C)[C]N21)(C(C)C)C(C)C,153.6745758,21.50707626,-0.31537,0.07233,-8.581659218,1.968200562,-3.306729328,10.54985978,0.518227686,1.929653754,15.5653599,2.720323658,1.783385656,2.720318172,13.49731177,15.23939542,-1311.292409,-1310.980512,-1311.225798,8.487154026,-1.812578565,5.149866296,3.33728773,1.081337724,0.924780462,28.5
00001715_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(C3CCCCC3)[C]N21)(C(C)C)C(C)C,137.3528442,47.34111786,-0.30764,0.0766,-8.371315096,2.08439324,-3.143460928,10.45570834,0.472533581,2.116251712,16.17714753,2.93066778,1.867346115,2.758747066,13.58127223,15.27782431,-1506.674149,-1506.379845,-1506.607738,8.008423866,-1.807136285,4.907780076,3.10064379,0.979464418,1.020966133,63.6
00001716_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccc3)[C]N21)(C(C)C)C(C)C,165.9978943,44.43309402,-0.30823,0.05296,-8.387369822,1.441115744,-3.473127039,9.828485566,0.613655652,1.629578408,14.58152072,2.914613054,1.852980547,2.785379297,13.56690666,15.30445654,-1542.338111,-1542.041242,-1542.288301,8.078221107,-1.355399834,4.71681047,3.361410636,1.19774597,0.834901578,53.2
00001717_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccn3)[C]N21)(C(C)C)C(C)C,171.5266113,42.52011871,-0.31103,0.03486,-8.463561742,0.948589404,-3.757486169,9.412151146,0.750025265,1.33328842,13.61009235,2.838421134,1.84848957,2.690925397,13.56241568,15.21000264,-1558.375923,-1558.076266,-1558.342158,8.15408649,-0.918792921,4.536439705,3.617646784,1.442471311,0.693254689,57.2
00001718_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN([C@H](C)C3CCCCC3)[C]N21)(C(C)C)C(C)C,136.1962128,49.82846832,-0.30803,0.07619,-8.381927542,2.073236566,-3.154345488,10.45516411,0.475836407,2.101562605,16.12898723,2.920055334,1.905095229,2.899172034,13.61902134,15.41824928,-1585.299038,-1584.999114,-1585.231284,8.161351934,-1.843681196,5.002516565,3.158835369,0.997322124,1.002685067,28.5
00001719_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21)(C(C)C)C(C)C,148.9467926,63.72851944,-0.28573,0.01732,-7.775113322,0.471301448,-3.651905937,8.24641477,0.8086191,1.236676206,13.29333563,3.526869554,1.908574397,2.029657505,13.62250051,14.54873475,-1735.292894,-1735.011787,-1735.28023,7.64931502,-0.34460517,3.996960095,3.652354925,1.668730258,0.599258026,27.3
00001720_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN([C@H](C)c3ccccc3)[C]N21)(C(C)C)C(C)C,157.0987396,41.37123871,-0.31589,0.05464,-8.595809146,1.486830896,-3.554489125,10.08264004,0.626541902,1.596062445,14.47163392,2.70617373,1.870662462,2.650589562,13.58458858,15.16966681,-1581.661113,-1581.355117,-1581.605723,8.326579554,-1.507239446,4.9169095,3.409670054,1.182231428,0.845858075,42.3
00001721_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21)(C(C)C)C(C)C,182.6664276,37.82855606,-0.32114,0.01849,-8.738668996,0.503138786,-4.117765105,9.241807782,0.91735242,1.090093598,12.81274396,2.56331388,1.839893049,1.902792903,13.55381916,14.42187015,-2881.843129,-2881.51047,-2881.833812,9.052117113,-0.253528614,4.652822863,4.399294249,2.079790104,0.480817751,33.1
00001722_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21)(C(C)C)C(C)C,179.4427032,32.01408768,-0.31946,0.01986,-8.692953844,0.540418404,-4.07626772,9.233372248,0.899777355,1.111386049,12.88255425,2.609029032,1.83876077,1.961042337,13.55268688,14.48011958,-1999.255661,-1998.945155,-1999.205667,8.449302968,-1.360406732,4.90485485,3.544448118,1.280681371,0.780834346,47.7
00001723_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3c(F)cccc3F)[C]N21)(C(C)C)C(C)C,181.63237,37.17457962,-0.31743,0.03304,-8.637714702,0.899064656,-3.869325023,9.536779358,0.784944035,1.273976176,13.41562883,2.664268174,1.837177034,1.892480014,13.55110315,14.41155726,-1701.522833,-1701.194912,-1701.492936,8.923189499,-0.813539226,4.868364363,4.054825137,1.688617127,0.592200555,33.5
00001724_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21)(C(C)C)C(C)C,130.6245575,60.36724091,-0.2932,0.04385,-7.97838248,1.19321989,-3.392581295,9.17160237,0.627458942,1.593729777,14.46398594,3.323600396,1.965388636,2.076011032,13.67931475,14.59508828,-1817.56008,-1817.278983,-1817.527298,7.649042906,-0.892044115,4.27054351,3.378499396,1.336394084,0.748282271,34.2
00001725_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21)(C(C)C)C(C)C,179.7800598,34.99824524,-0.32861,0.00812,-8.941938154,0.220956568,-4.360490793,9.162894722,1.03754766,0.963811147,12.39870919,2.360044722,1.882303199,1.930084392,13.59622931,14.44916164,-2177.230891,-2176.910846,-2177.229639,8.708872513,-0.034068673,4.371470593,4.33740192,2.151799379,0.464727339,35.3
00001726_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21)(C(C)C)C(C)C,181.5905609,38.13658524,-0.31957,0.01512,-8.695947098,0.411436368,-4.142255365,9.107383466,0.941998301,1.06157304,12.7192353,2.606035778,1.843297105,1.926379537,13.55722322,14.44545678,-2422.248407,-2421.922424,-2422.24195,8.870453806,-0.17570401,4.523078908,4.347374898,2.089248153,0.478641084,38.9
00001727_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21)(C(C)C)C(C)C,180.3144073,36.82809448,-0.31175,0.02472,-8.48315395,0.672665808,-3.905244071,9.155819758,0.832854493,1.200689926,13.17534956,2.818828926,1.840601758,1.91421598,13.55452787,14.43329323,-1800.774131,-1800.467936,-1800.757099,8.331994623,-0.463464565,4.397729594,3.934265029,1.759821857,0.568239334,62.6
00001728_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)cc(F)c3)[C]N21)(C(C)C)C(C)C,180.6500397,37.28160095,-0.31372,0.02451,-8.536760408,0.666951414,-3.934904497,9.203711822,0.841153749,1.188843302,13.13650874,2.765222468,1.840098816,2.492352534,13.55402493,15.01142978,-1701.53627,-1701.231828,-1701.51932,8.284293039,-0.46123323,4.372763134,3.911529904,1.749473471,0.571600551,65.9
00001729_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21)(C(C)C)C(C)C,181.5991669,39.09926987,-0.32895,-0.04598,-8.95119003,-1.251180172,-5.101185101,7.700009858,1.689743904,0.591805656,11.17903692,2.350792846,1.890042626,1.922495381,13.60396874,14.44157263,-1912.063842,-1911.736107,-1912.111262,8.918128179,1.290364588,3.813881796,5.104246383,3.415592373,0.292774983,59.4
00001730_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Br)cc3)[C]N21)(C(C)C)C(C)C,180.6521606,38.46588898,-0.29004,0.03857,-7.892394456,1.049543698,-3.421425379,8.941938154,0.65456456,1.527733185,14.24760684,3.40958842,1.836438893,1.933267776,13.55036501,14.45234502,-4076.63346,-4076.350041,-4076.587355,7.712227777,-1.254581597,4.483404687,3.22882309,1.162654196,0.860100968,47.9
00001731_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C#N)cc3)[C]N21)(C(C)C)C(C)C,172.3119965,41.64664078,-0.31736,-0.00139,-8.635809904,-0.037823846,-4.336816875,8.597986058,1.093743377,0.914291251,12.23635126,2.666172972,1.852464366,1.923892654,13.56639048,14.4429699,-1595.265931,-1594.954995,-1595.272353,8.46100387,0.174751611,4.14312613,4.317877741,2.250000072,0.44444443,30.8
00001732_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21)(C(C)C)C(C)C,145.354126,49.98142242,-0.29221,0.03989,-7.951443194,1.085462746,-3.432990224,9.03690594,0.652071735,1.533573602,14.26675547,3.350539682,1.905353807,1.992107621,13.61927992,14.51118487,-1660.292761,-1660.00973,-1660.262172,7.701669753,-0.832369515,4.267019634,3.434650119,1.382325658,0.723418533,33
00001733_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21)(C(C)C)C(C)C,179.390625,36.35313034,-0.3147,0.01793,-8.56342758,0.487900402,-4.037763589,9.051327982,0.900615624,1.110351601,12.87916266,2.738555296,1.859065659,1.935020153,13.57299177,14.4540974,-1840.131836,-1839.824962,-1840.120337,8.350471164,-0.312903889,4.331687526,4.018783638,1.864241341,0.536411235,36.8
00001734_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Cl)cc3)[C]N21)(C(C)C)C(C)C,179.9189301,38.55667877,-0.30059,0.02761,-8.179474726,0.751306754,-3.714083986,8.93078148,0.772296349,1.294839736,13.48403294,3.12250815,1.839898306,1.916854462,13.55382442,14.43593171,-1962.631362,-1962.336816,-1962.593321,8.015009024,-1.035148867,4.525078946,3.489930079,1.345789996,0.743057983,57.2
00001735_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(F)cc3)[C]N21)(C(C)C)C(C)C,180.0740662,38.44158173,-0.3001,0.03612,-8.16614114,0.982875768,-3.591632686,9.149016908,0.704984234,1.418471438,13.88937685,3.135841736,1.837774819,1.922472481,13.55170093,14.44154973,-1602.278279,-1601.982937,-1602.24868,8.036669299,-0.805430229,4.421049764,3.615619535,1.478461601,0.676378744,30.8
00001736_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(O)cc3)[C]N21)(C(C)C)C(C)C,172.2061615,41.92634583,-0.28756,0.04213,-7.824910184,1.146416282,-3.339246951,8.971326466,0.621456049,1.609124252,14.51445889,3.477072692,1.84153885,1.931004768,13.55546496,14.45008201,-1578.25991,-1577.976368,-1578.213545,7.715574779,-1.261656561,4.48861567,3.226959109,1.159963991,0.862095727,38.9
00001737_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21)(C(C)C)C(C)C,172.2259827,40.76129913,-0.32325,-0.02576,-8.79608505,-0.700965664,-4.748525357,8.095119386,1.392721465,0.71801866,11.59284398,2.505897826,1.86580507,1.912701016,13.57973119,14.43177826,-1707.545598,-1707.231277,-1707.572028,8.553114459,0.719197302,3.916958579,4.636155881,2.743702916,0.364470947,64.2
00001738_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](CCO)C2=NN(c3ccccc3)[C]N21)(C(C)C)C(C)C,172.3515015,39.88858032,-0.30137,0.03624,-8.200699618,0.986141136,-3.607279241,9.186840754,0.708212098,1.41200638,13.86818025,3.101283258,1.837730447,1.937302799,13.55165656,14.45638004,-1503.027274,-1502.733619,-1502.97742,7.990763667,-1.356597136,4.673680401,3.317083266,1.177128135,0.849525188,51.5
00001739_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C)[C]N21)(C(C)C)C(C)C,175.9756012,40.95983124,-0.30134,0.05242,-8.199883276,1.426421588,-3.386730844,9.626304864,0.595760573,1.678526651,14.74200441,3.1020996,1.828229891,2.964353464,13.54215601,15.48343071,-1427.794695,-1427.501265,-1427.745328,7.984641102,-1.343345184,4.663993143,3.320647959,1.182109678,0.845945193,52.4
00001740_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C3CCCCC3)[C]N21)(C(C)C)C(C)C,141.1950073,52.75179672,-0.3009,0.04113,-8.18791026,1.119204882,-3.534352689,9.307115142,0.671080606,1.49013396,14.1243325,3.114072616,1.906902488,2.958753733,13.6208286,15.47783098,-1623.178382,-1622.890293,-1623.140936,7.839305015,-1.018958084,4.42913155,3.410173465,1.312817528,0.761720482,56.2
00001741_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccc3)[C]N21)(C(C)C)C(C)C,150.8944702,65.42261505,-0.31059,0.04873,-8.451588726,1.326011522,-3.562788602,9.777600248,0.649109306,1.540572583,14.28970261,2.85039415,1.889677269,2.795756426,13.60360338,15.31483367,-1658.852581,-1658.550663,-1658.808792,8.215611465,-1.191559995,4.70358573,3.512025735,1.311161896,0.762682323,29.9
00001742_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccn3)[C]N21)(C(C)C)C(C)C,154.8314362,68.66474152,-0.31326,0.03495,-8.524243164,0.95103843,-3.786602367,9.475281594,0.756619069,1.321669041,13.57199659,2.777739712,1.884081068,1.938572634,13.59800718,14.45764988,-1674.890967,-1674.566075,-1674.857365,8.840766169,-0.914357463,4.877561816,3.963204353,1.610127082,0.62106899,29.6
00001743_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN([C@H](C)C3CCCCC3)[C]N21)(C(C)C)C(C)C,131.117218,57.10985184,-0.3008,0.05087,-8.18518912,1.384243918,-3.400472601,9.569433038,0.604174451,1.655151087,14.66536434,3.116793756,1.935727774,2.874677014,13.64965389,15.39375426,-1701.808108,-1701.521406,-1701.761403,7.801562803,-1.270908437,4.53623562,3.265327183,1.175243363,0.850887596,60.4
00001744_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21)(C(C)C)C(C)C,141.4833527,60.95632172,-0.28482,0.01747,-7.750350948,0.475383158,-3.637483895,8.225734106,0.8042619,1.243376069,13.31530208,3.551631928,1.939226648,2.036004313,13.65315276,14.55508156,-1851.805214,-1851.526811,-1851.794162,7.575735394,-0.300740393,3.938237894,3.637497501,1.679861454,0.595287187,35.7
00001745_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN([C@H](C)c3ccccc3)[C]N21)(C(C)C)C(C)C,142.8396759,62.51723862,-0.30703,0.04754,-8.354716142,1.293629956,-3.530543093,9.648346098,0.645951876,1.548102942,14.31439195,2.947266734,1.905199324,2.841351728,13.61912544,15.36042897,-1698.17689,-1697.881963,-1698.133227,8.025376568,-1.188131358,4.606753963,3.418622605,1.268461547,0.788356575,38.1
00001746_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21)(C(C)C)C(C)C,160.3635712,71.44716644,-0.31427,0.01859,-8.551726678,0.505859926,-4.022933376,9.057586604,0.893394325,1.119326563,12.90858834,2.750256198,1.877618261,2.501866669,13.59154438,15.02094392,-2998.353109,-2998.051766,-2998.306718,8.19996491,-1.262364057,4.731164484,3.468800426,1.271629473,0.786392594,58.3
00001747_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21)(C(C)C)C(C)C,155.9357452,75.45346832,-0.32549,0.0209,-8.857038586,0.56871826,-4.144160163,9.425756846,0.911017743,1.097673462,12.8375956,2.44494429,1.876635715,2.446542669,13.59056183,14.96561991,-2115.773738,-2115.459225,-2115.758268,8.558339048,-0.420960358,4.489649703,4.068689345,1.843599622,0.542417122,38.6
00001748_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21)(C(C)C)C(C)C,155.4463501,75.40557098,-0.31686,0.03121,-8.622204204,0.849267794,-3.886468205,9.471471998,0.797375271,1.254114638,13.35050999,2.679778672,1.873911619,1.953925348,13.58783773,14.47300259,-1818.039012,-1817.725155,-1818.013029,8.54048837,-0.707033806,4.623761088,3.916727282,1.658904116,0.602807595,43
00001749_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21)(C(C)C)C(C)C,129.4115753,61.88440704,-0.29126,0.0437,-7.925592364,1.18913818,-3.368227092,9.114730544,0.622341697,1.606834325,14.50695104,3.376390512,1.992244084,2.102133365,13.7061702,14.62121061,-1934.072971,-1933.795136,-1934.041204,7.560279319,-0.864424544,4.212351931,3.347927388,1.330446503,0.751627366,66.8
00001750_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21)(C(C)C)C(C)C,154.8440857,72.60908508,-0.32482,0.01105,-8.838806948,0.30068597,-4.269060489,9.139492918,0.997039859,1.00296893,12.52709349,2.463175928,1.913985439,1.960446719,13.62791155,14.47952396,-2293.743809,-2293.427294,-2293.74035,8.612816271,-0.094124233,4.353470252,4.259346019,2.0836284,0.479932026,34.4
00001751_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21)(C(C)C)C(C)C,143.764679,64.88580322,-0.31506,0.01924,-8.573223684,0.523547336,-4.024838174,9.09677102,0.890388595,1.123105132,12.92097691,2.728759192,1.877655894,2.674628982,13.59158201,15.19370623,-2538.76232,-2538.452174,-2538.753419,8.439506864,-0.242208671,4.340857768,4.098649097,1.934977522,0.516801869,40.2
00001752_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21)(C(C)C)C(C)C,155.4067078,75.37553406,-0.31151,0.02289,-8.476623214,0.622868946,-3.926877134,9.09949216,0.847320035,1.180191615,13.10814296,2.825359662,1.876976778,1.938958927,13.59090289,14.45803617,-1917.29145,-1916.987212,-1917.276801,8.278741913,-0.398619799,4.338680856,3.940061057,1.789032387,0.558961373,49.5
00001753_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21)(C(C)C)C(C)C,158.5010376,70.28713226,-0.31147,0.02566,-8.475534758,0.698244524,-3.888645117,9.173779282,0.824172916,1.213337614,13.21681678,2.826448118,1.875314812,1.956990721,13.58924093,14.47606797,-1818.045877,-1817.74155,-1818.027357,8.281163728,-0.503955128,4.392559428,3.8886043,1.721233787,0.580978602,54.1
00001754_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21)(C(C)C)C(C)C,154.1811981,69.56720734,-0.33542,-0.04569,-9.127247788,-1.243288866,-5.185268327,7.883958922,1.705171722,0.586451198,11.16148157,2.174735088,1.923315612,2.287082799,13.63724173,14.80616004,-2028.579101,-2028.254418,-2028.626161,8.835078986,1.280568484,3.777255251,5.057823735,3.386265851,0.295310541,35.9
00001755_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21)(C(C)C)C(C)C,157.3988647,69.70136261,-0.29882,0.02888,-8.131310548,0.785865232,-3.672722658,8.91717578,0.756343267,1.322150991,13.57357673,3.170672328,1.873570831,1.948954097,13.58749695,14.46803134,-4193.148418,-4192.856145,-4193.128524,7.953157512,-0.541343592,4.247250552,3.70590696,1.616780813,0.61851303,33.4
00001756_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C#N)cc3)[C]N21)(C(C)C)C(C)C,155.374939,69.50863647,-0.31351,0.00185,-8.531046014,0.05034109,-4.240352462,8.581387104,1.047650501,0.954516796,12.36823636,2.770936862,1.886329294,1.959177077,13.60025541,14.47825432,-1711.776953,-1711.470536,-1711.780598,8.338035554,0.099185553,4.119425,4.218610553,2.160092124,0.462943218,30.8
00001757_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21)(C(C)C)C(C)C,141.9753723,55.21160507,-0.29052,0.04105,-7.905455928,1.11702797,-3.394213979,9.022483898,0.638443286,1.566309838,14.37408582,3.396526948,1.936187831,2.019842281,13.65011395,14.53891953,-1776.803518,-1776.522859,-1776.772024,7.637124313,-0.856995832,4.247060072,3.390064241,1.35299894,0.739098879,32
00001758_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21)(C(C)C)C(C)C,155.2377014,70.79612732,-0.3161,0.01628,-8.60152354,0.443001592,-4.079260974,9.044525132,0.919913973,1.08705817,12.80279188,2.700459336,1.894003035,1.961635971,13.60792915,14.48071322,-1956.640111,-1956.332442,-1956.630917,8.372104227,-0.250181612,4.311142919,4.060961308,1.912649041,0.522835072,40.3
00001759_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21)(C(C)C)C(C)C,158.5245361,69.86859131,-0.29626,0.03092,-8.061649364,0.841376488,-3.610136438,8.903025852,0.731946942,1.366219246,13.7180607,3.240333512,1.873051041,1.954349178,13.58697716,14.47342642,-2079.146364,-2078.856725,-2079.122742,7.881482685,-0.642787691,4.262135188,3.619347497,1.536750446,0.650723741,51
00001760_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21)(C(C)C)C(C)C,156.8218536,69.90097809,-0.29906,0.03674,-8.137841284,0.999746836,-3.569047224,9.13758812,0.697016429,1.434686412,13.94253992,3.164141592,1.873638965,1.95375149,13.58756508,14.47282874,-1718.791901,-1718.498639,-1718.762508,7.980069587,-0.79982468,4.389947134,3.590122453,1.468010757,0.681193919,30.7
00001761_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21)(C(C)C)C(C)C,155.2019348,69.31725311,-0.28188,0.0398,-7.670349432,1.08301372,-3.293667856,8.753363152,0.619661709,1.613783755,14.52973573,3.631633444,1.876275615,1.965305246,13.59020173,14.48438249,-1694.767138,-1694.490723,-1694.729988,7.521639131,-1.01090351,4.26627132,3.255367811,1.24200019,0.805152856,62.9
00001762_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21)(C(C)C)C(C)C,159.3238373,69.43012238,-0.31974,-0.02313,-8.700573036,-0.629399682,-4.664986359,8.071173354,1.348137178,0.741764278,11.67069733,2.60140984,1.899121875,1.950910189,13.61304799,14.46998743,-1824.057537,-1823.747281,-1824.08098,8.442500118,0.63791685,3.902291634,4.540208484,2.641203556,0.378615271,46.2
00001763_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccccc3)[C]N21)(C(C)C)C(C)C,158.4314423,69.26118469,-0.29857,0.03953,-8.124507698,1.075666642,-3.524420528,9.20017434,0.675070906,1.481325874,14.09545395,3.177475178,1.872280725,1.972641426,13.58620684,14.49171867,-1619.53436,-1619.242514,-1619.501818,7.941538244,-0.885513379,4.413525812,3.528012433,1.41008258,0.709178323,33.8
00001764_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(C)[C]N21)(C(C)C)C(C)C,152.3417664,12.40446091,-0.31834,0.037,-8.662477076,1.0068218,-3.827827638,9.669298876,0.757669435,1.319836797,13.56598932,2.6395058,1.735330331,2.647165375,13.44925645,15.16624262,-1617.038714,-1616.723271,-1617.004973,8.58364565,-0.918139847,4.750892749,3.832752901,1.546024672,0.646820208,29.3
00001765_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(C3CCCCC3)[C]N21)(C(C)C)C(C)C,154.4948578,32.05242538,-0.31281,0.03648,-8.511998034,0.992671872,-3.759663081,9.504669906,0.743585344,1.344835543,13.64795122,2.789984842,1.828091933,2.708091089,13.54201805,15.22716833,-1812.418258,-1812.113973,-1812.388062,8.280020849,-0.821675434,4.550848142,3.729172707,1.527927174,0.654481455,39.2
00001766_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccc3)[C]N21)(C(C)C)C(C)C,192.1517334,29.24621582,-0.32029,0.03571,-8.715539306,0.971719094,-3.871910106,9.6872584,0.773783833,1.292350599,13.47587196,2.58644357,1.808988886,1.899572775,13.522915,14.41865002,-1848.087728,-1847.763292,-1848.058235,8.82835777,-0.80254582,4.815451795,4.012905975,1.672056439,0.598065936,31.2
00001767_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccn3)[C]N21)(C(C)C)C(C)C,184.6480255,0.816714406,-0.32222,0.0312,-8.768057308,0.84899568,-3.959530814,9.617052988,0.815108552,1.226830461,13.26105497,2.533925568,1.804420243,2.542847261,13.51834636,15.06192451,-1864.125163,-1863.809572,-1864.094777,8.587672937,-0.8268456,4.707259269,3.880413669,1.599403111,0.625233247,27.3
00001768_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN([C@H](C)C3CCCCC3)[C]N21)(C(C)C)C(C)C,138.7690735,44.90608978,-0.3135,0.03583,-8.5307739,0.974984462,-3.777894719,9.505758362,0.750728557,1.332039379,13.6059972,2.771208976,1.865352217,2.732041042,13.57927833,15.25111829,-1891.041992,-1890.73717,-1891.013018,8.294633371,-0.788423104,4.541528237,3.753105134,1.550777338,0.644837899,35.5
00001769_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21)(C(C)C)C(C)C,157.2953491,67.91862488,-0.28998,0.01307,-7.890761772,0.355652998,-3.767554387,8.24641477,0.860644683,1.161919686,13.04823588,3.411221104,1.870379034,1.988345524,13.58430515,14.50742277,-2041.044508,-2040.759277,-2041.036686,7.761534833,-0.212847571,3.987191202,3.774343631,1.786429234,0.559775882,31.6
00001770_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN([C@H](C)c3ccccc3)[C]N21)(C(C)C)C(C)C,180.3820038,42.89945984,-0.31801,0.03701,-8.653497314,1.007093914,-3.8232017,9.660591228,0.756520532,1.321841189,13.572561,2.648485562,1.828389124,2.61425427,13.54231524,15.13333152,-1887.40774,-1887.099046,-1887.377301,8.399995912,-0.828287805,4.614141858,3.785854053,1.553126384,0.643862606,39.1
00001771_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21)(C(C)C)C(C)C,200.2220764,-3.930430412,-0.32713,0.0151,-8.901665282,0.41089214,-4.245386571,9.312557422,0.967688376,1.033390526,12.62683497,2.400317594,1.795117318,1.871407091,13.50904343,14.39048434,-3187.59013,-3187.252468,-3187.584075,9.188255747,-0.164765027,4.676510387,4.51174536,2.176392706,0.459475901,33.9
00001772_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21)(C(C)C)C(C)C,198.1419373,2.860755444,-0.33636,0.01411,-9.152826504,0.383952854,-4.384436825,9.536779358,1.007850006,0.992211136,12.49182255,2.149156372,1.793134216,2.243128149,13.50706033,14.7622054,-2304.997749,-2304.669177,-2304.987149,8.940904121,-0.28844084,4.61467248,4.32623164,2.027909921,0.49311855,31.4
00001773_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)cccc3F)[C]N21)(C(C)C)C(C)C,193.2254333,1.851539254,-0.32422,0.02993,-8.822480108,0.814437202,-4.004021453,9.63691731,0.831811008,1.202196161,13.18028796,2.479502768,1.79105114,2.498770734,13.50497725,15.01784798,-2007.26803,-2006.951556,-2007.240867,8.611700604,-0.739143258,4.675421931,3.936278673,1.656993745,0.60350258,31.5
00001774_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21)(C(C)C)C(C)C,132.4696808,55.51968765,-0.29832,0.03299,-8.117704848,0.897704086,-3.610000381,9.015408934,0.722768254,1.383569345,13.77494543,3.184278028,1.931735872,2.039286937,13.64566199,14.55836418,-2123.318657,-2123.033241,-2123.295857,7.766568942,-0.62041992,4.193494431,3.573074511,1.522222298,0.656934274,41.1
00001775_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21)(C(C)C)C(C)C,189.2727051,14.37761402,-0.33434,0.00141,-9.097859476,0.038368074,-4.529745701,9.13622755,1.122924971,0.890531448,12.1584514,2.2041234,1.842316886,1.885934479,13.556243,14.40501172,-2482.978403,-2482.652283,-2482.983284,8.874181768,0.132818843,4.370681462,4.503500306,2.320177663,0.431001477,33.2
00001776_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21)(C(C)C)C(C)C,188.1510925,2.547814131,-0.32108,0.01048,-8.737036312,0.285175472,-4.22593042,9.022211784,0.989695672,1.010411612,12.55149537,2.564946564,1.797232374,1.879599722,13.51115849,14.39867697,-2727.990573,-2727.677462,-2727.987652,8.520188665,-0.079484499,4.299836582,4.220352083,2.071168446,0.482819252,31.5
00001777_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21)(C(C)C)C(C)C,196.0361481,1.410122633,-0.31854,0.01257,-8.667919356,0.342047298,-4.162936029,9.009966654,0.96171479,1.039809318,12.64787988,2.63406352,1.796394847,1.866346037,13.51032096,14.38542328,-2106.52192,-2106.207347,-2106.515212,8.559971732,-0.182534071,4.371252902,4.18871883,2.006903494,0.498280063,35.6
00001778_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)cc(F)c3)[C]N21)(C(C)C)C(C)C,194.4241638,0.531740069,-0.32107,0.00927,-8.736764198,0.252249678,-4.24225726,8.989013876,1.00104121,0.998959873,12.51394923,2.565218678,1.795088692,1.881042982,13.50901481,14.40012023,-2007.28444,-2006.968521,-2007.280763,8.596598277,-0.100056318,4.348327297,4.248270979,2.075258494,0.481867682,35.3
00001779_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21)(C(C)C)C(C)C,180.1845245,14.05333138,-0.33737,-0.05082,-9.180310018,-1.382883348,-5.281596683,7.79742667,1.788748051,0.559050225,11.07164363,2.121672858,1.852074964,1.866324451,13.56600108,14.3854017,-2217.818461,-2217.481548,-2217.871624,9.167874408,1.446639658,3.860617375,5.307257033,3.647988713,0.274123655,43.6
00001780_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Br)cc3)[C]N21)(C(C)C)C(C)C,181.8659515,12.98176479,-0.30679,0.01665,-8.348185406,0.45306981,-3.947557798,8.801255216,0.88528353,1.129581616,12.94221097,2.95379747,1.796402894,1.867489188,13.51032901,14.38656643,-4382.390769,-4382.090533,-4382.360698,8.16984189,-0.818274009,4.49405795,3.675783941,1.503250262,0.665225229,39.7
00001781_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C#N)cc3)[C]N21)(C(C)C)C(C)C,181.9546814,13.02842331,-0.31887,-0.00399,-8.676899118,-0.108573486,-4.392736302,8.568325632,1.126015341,0.888087367,12.15043814,2.625083758,1.807846917,1.883753068,13.52177303,14.40283031,-1901.020481,-1900.708635,-1901.03012,8.485766244,0.262290685,4.11173778,4.374028464,2.326525429,0.429825519,34.9
00001782_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21)(C(C)C)C(C)C,158.2953339,41.37649536,-0.29735,0.02419,-8.09130979,0.658243766,-3.716533012,8.749553556,0.789332709,1.266892893,13.39240529,3.210673086,1.86730215,1.953253045,13.58122826,14.47233029,-1966.047616,-1965.760359,-1966.004512,7.81666513,-1.172920186,4.494792658,3.321872472,1.227513432,0.814655037,48.5
00001783_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21)(C(C)C)C(C)C,183.9633179,13.3406105,-0.32059,0.01059,-8.723702726,0.288168726,-4.217767,9.011871452,0.987006892,1.013164151,12.56051995,2.57828015,1.819825045,1.888564993,13.53375116,14.40764224,-2145.882558,-2145.570427,-2145.849764,8.493521493,-0.892370652,4.692946072,3.800575421,1.538945186,0.649795723,35.7
00001784_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Cl)cc3)[C]N21)(C(C)C)C(C)C,188.0165253,2.353491306,-0.30441,0.01938,-8.283422274,0.527356932,-3.878032671,8.810779206,0.853451043,1.171713373,13.08034586,3.018560602,1.792484924,1.87359422,13.50641104,14.39267147,-2268.383169,-2268.083613,-2268.370299,8.151338138,-0.350210718,4.250774428,3.90056371,1.789602991,0.558783152,30.8
00001785_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(F)cc3)[C]N21)(C(C)C)C(C)C,193.4849396,-0.449425638,-0.30632,0.01835,-8.335396048,0.49932919,-3.918033429,8.834725238,0.868786835,1.151030333,13.01253361,2.966586828,1.791081357,1.875751786,13.50500747,14.39482903,-1908.028369,-1907.726364,-1908.015793,8.217978857,-0.342210566,4.280094712,3.937884145,1.811517336,0.552023423,33.1
00001786_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(O)cc3)[C]N21)(C(C)C)C(C)C,186.8352203,1.729261279,-0.28813,0.02958,-7.840420682,0.804913212,-3.517753735,8.645333894,0.71568036,1.397271822,13.81987093,3.461562194,1.794934421,1.895725976,13.50886054,14.41480322,-1884.004483,-1883.719931,-1883.981282,7.743058293,-0.631331691,4.187194992,3.555863301,1.509860878,0.662312677,38.7
00001787_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21)(C(C)C)C(C)C,186.8596039,1.817882538,-0.32993,-0.02908,-8.977857202,-0.791307512,-4.884582357,8.18654969,1.457216148,0.686239994,11.48865316,2.324125674,1.823624105,1.874284072,13.53755022,14.39336132,-2013.295381,-2012.973078,-2013.324242,8.770315854,0.785348215,3.992483819,4.777832035,2.858831743,0.349793234,30.9
00001788_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](Cl)C2=NN(c3ccccc3)[C]N21)(C(C)C)C(C)C,192.8625946,-1.655378819,-0.30612,0.02097,-8.329953768,0.570623058,-3.879665355,8.900576826,0.845552123,1.182659203,13.1162333,2.972029108,1.790396306,1.897810009,13.50432242,14.41688726,-1808.774088,-1808.473345,-1808.758562,8.18363807,-0.422484196,4.303061133,3.880576937,1.749786593,0.571498264,35.6
00001789_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(C)[C]N21)(C(C)C)C(C)C,154.0948181,15.04559231,-0.31425,0.05445,-8.55118245,1.48166073,-3.53476086,10.03284318,0.622681632,1.605957118,14.504075,2.750800426,1.731535111,2.256265925,13.44546123,14.77534317,-1256.678202,-1256.369767,-1256.629445,8.392948159,-1.32674623,4.859847194,3.533100965,1.284279312,0.778646818,48.7
00001790_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(C3CCCCC3)[C]N21)(C(C)C)C(C)C,154.0828857,31.1012516,-0.31364,0.05834,-8.534583496,1.587513076,-3.47353521,10.12209657,0.595995443,1.677865179,14.73983568,2.76739938,1.825038264,2.705749813,13.53896438,15.22482706,-1452.055423,-1451.749203,-1452.004061,8.332674908,-1.397631927,4.865153417,3.467521491,1.235696417,0.809260257,38.5
00001791_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(Cc3ccccc3)[C]N21)(C(C)C)C(C)C,180.8253784,29.89771461,-0.31617,0.05168,-8.603428338,1.406285152,-3.598571593,10.00971349,0.646857551,1.54593542,14.30728543,2.698554538,1.806126678,2.648004094,13.52005279,15.16708134,-1487.736121,-1487.428132,-1487.681594,8.380811875,-1.483756008,4.932283941,3.448527933,1.205561668,0.829488882,32.4
00001792_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(Cc3ccccn3)[C]N21)(C(C)C)C(C)C,187.4602203,-3.350438356,-0.32281,0.03121,-8.784112034,0.849267794,-3.96742212,9.633379828,0.816973822,1.224029428,13.25187139,2.517870842,1.805029671,2.545366396,13.51895579,15.06444364,-1503.768717,-1503.451703,-1503.73807,8.62639476,-0.833947776,4.730171268,3.896223492,1.604651992,0.623188084,29.7
00001793_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN([C@H](C)C3CCCCC3)[C]N21)(C(C)C)C(C)C,139.0046082,44.6631813,-0.31684,0.0582,-8.621659976,1.58370348,-3.518978248,10.20536346,0.606700975,1.648258437,14.64276582,2.6803229,1.862324013,2.680082591,13.57625013,15.19915984,-1530.687716,-1530.37852,-1530.63782,8.413656034,-1.357740014,4.885698024,3.52795801,1.273767603,0.785072566,33.9
00001794_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21)(C(C)C)C(C)C,157.5503235,67.90651703,-0.28935,0.01388,-7.87361859,0.377694232,-3.747962179,8.251312822,0.851211243,1.174796512,13.09045436,3.428364286,1.870399003,1.992549322,13.58432512,14.51162657,-1680.685082,-1680.399966,-1680.675582,7.758405522,-0.2585083,4.008456911,3.749948611,1.75405585,0.570107275,35.1
00001795_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN([C@H](C)c3ccccc3)[C]N21)(C(C)C)C(C)C,168.5663757,35.38466644,-0.31697,0.04369,-8.625197458,1.188866066,-3.718165696,9.814063524,0.704333944,1.419781068,13.89367066,2.676785418,1.828573618,2.613017603,13.54249973,15.13209485,-1527.06017,-1526.753872,-1527.022207,8.334797397,-1.033026378,4.683911888,3.650885509,1.422845404,0.702817043,45.9
00001796_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21)(C(C)C)C(C)C,199.7880402,-3.334191799,-0.32722,0.0152,-8.904114308,0.41361328,-4.245250514,9.317727588,0.967089441,1.034030523,12.62893328,2.397868568,1.800628814,2.440297397,13.51455493,14.95937464,-2827.233397,-2826.914361,-2827.22315,8.68141621,-0.278835216,4.480125713,4.201290497,1.96990475,0.507638758,30.1
00001797_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21)(C(C)C)C(C)C,197.9196472,2.301847458,-0.33438,0.01673,-9.098947932,0.455246722,-4.321850605,9.554194654,0.97749697,1.023021074,12.59283726,2.203034944,1.79540523,2.256945075,13.50933134,14.77602232,-1944.642972,-1944.314713,-1944.628924,8.932386953,-0.382265747,4.65732635,4.275060603,1.962085302,0.509661837,31.1
00001798_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3c(F)cccc3F)[C]N21)(C(C)C)C(C)C,194.0296631,1.933400393,-0.32586,0.02861,-8.867106804,0.778518154,-4.044294325,9.645624958,0.84786194,1.179437303,13.10566985,2.434876072,1.791746617,2.454897668,13.50567273,14.97397491,-1646.910616,-1646.59188,-1646.884662,8.67325279,-0.706244676,4.689748733,3.983504057,1.691807544,0.591083781,35.2
00001799_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21)(C(C)C)C(C)C,132.5013428,55.52737427,-0.2993,0.03561,-8.14437202,0.968997954,-3.587687033,9.113369974,0.706187628,1.416054262,13.8814518,3.157610856,1.932026818,2.044217321,13.64595293,14.56329457,-1762.961152,-1762.674445,-1762.936302,7.80169886,-0.67620329,4.238951075,3.562747785,1.497206686,0.667910456,41.6
00001800_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21)(C(C)C)C(C)C,189.44841,14.33146191,-0.33674,0.00074,-9.163166836,0.020136436,-4.5715152,9.183303272,1.137866768,0.878837513,12.12011119,2.13881604,1.843426058,1.884140224,13.55735217,14.40321747,-2122.622009,-2122.293006,-2122.627388,8.952632234,0.146370121,4.403131057,4.549501177,2.350368487,0.425465201,41.4
00001801_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21)(C(C)C)C(C)C,194.6122131,-0.166399941,-0.32175,0.01213,-8.75526795,0.330074282,-4.212596834,9.085342232,0.976626506,1.023932889,12.59582677,2.546714926,1.797699546,1.884662533,13.51162566,14.40373978,-2367.635131,-2367.308933,-2367.630286,8.876304257,-0.131839233,4.504071745,4.372232512,2.122126181,0.471225514,31.8
00001802_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21)(C(C)C)C(C)C,197.2677765,1.6521734,-0.31994,0.01342,-8.706015316,0.365176988,-4.170419164,9.071192304,0.958660969,1.043121638,12.65873978,2.59596756,1.797251433,1.865243713,13.51117755,14.38432096,-1746.167088,-1745.850328,-1746.159018,8.619483064,-0.219595998,4.419539531,4.199943533,1.995629359,0.501095053,34.6
00001803_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3cc(F)cc(F)c3)[C]N21)(C(C)C)C(C)C,194.4148102,1.682446003,-0.32139,0.01551,-8.745471846,0.422048814,-4.161711516,9.16752066,0.94463069,1.058614769,12.70953619,2.55651103,1.795998174,1.881457024,13.50992429,14.40053427,-1646.925917,-1646.608961,-1646.915842,8.624816498,-0.274154855,4.449485677,4.175330822,1.959034003,0.510455663,31.1
00001804_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21)(C(C)C)C(C)C,180.3680115,13.94207764,-0.34015,-0.05108,-9.25595771,-1.389958312,-5.322958011,7.865999398,1.801035098,0.555236265,11.05913903,2.046025166,1.852456698,1.846149853,13.56638281,14.3652271,-1857.457187,-1857.125399,-1857.51034,9.028415983,1.446367544,3.791024219,5.237391764,3.617791776,0.276411707,53.9
00001805_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3ccc(Br)cc3)[C]N21)(C(C)C)C(C)C,189.9774017,2.290688038,-0.30712,0.01677,-8.357165168,0.456335178,-3.950414995,8.813500346,0.885333751,1.12951754,12.94200089,2.944817708,1.793817111,1.868441013,13.50774323,14.38751826,-4022.02441,-4021.72184,-4022.014823,8.233353298,-0.260875692,4.247114495,3.986238803,1.870693598,0.534561085,32.7
00001806_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3ccc(C#N)cc3)[C]N21)(C(C)C)C(C)C,190.1277161,-0.15062876,-0.32303,-0.0066,-8.790098542,-0.17959524,-4.484846891,8.610503302,1.167983504,0.856176476,12.0458138,2.511884334,1.809433614,1.877625424,13.52335973,14.39670267,-1540.654987,-1540.33732,-1540.666139,8.644163804,0.303461533,4.170351135,4.473812668,2.399678006,0.416722576,38.3
00001807_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21)(C(C)C)C(C)C,157.7035828,45.77229309,-0.29701,0.03225,-8.082057914,0.87756765,-3.602245132,8.959625564,0.724146891,1.380935294,13.76630933,3.219924962,1.867379598,1.95609713,13.58130571,14.47517438,-1605.683736,-1605.395139,-1605.635275,7.853128406,-1.318691655,4.585910031,3.267218375,1.163860154,0.859209757,31
00001808_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21)(C(C)C)C(C)C,184.3689423,13.37723064,-0.32159,0.01172,-8.750914126,0.318917608,-4.215998259,9.069831734,0.979877127,1.020536119,12.58468999,2.55106875,1.820552618,1.887947647,13.53447873,14.40702489,-1785.525025,-1785.211332,-1785.49161,8.5360257,-0.909268931,4.722647316,3.813378385,1.539587199,0.649524756,36.2
00001809_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3ccc(Cl)cc3)[C]N21)(C(C)C)C(C)C,193.580658,-0.710204601,-0.30574,0.02031,-8.319613436,0.552663534,-3.883474951,8.87227697,0.849915853,1.176587066,13.09632495,2.98236944,1.79338695,1.872184151,13.50731306,14.3912614,-1908.025755,-1907.724244,-1908.011701,8.204536425,-0.382429016,4.29348272,3.911053705,1.7813442,0.561373821,33.6
00001810_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3ccc(F)cc3)[C]N21)(C(C)C)C(C)C,192.5071411,0.444236517,-0.30669,0.02653,-8.345464266,0.721918442,-3.811772912,9.067382708,0.801202133,1.248124485,13.33087043,2.95651861,1.792624088,1.875810729,13.5065502,14.39488797,-1547.669693,-1547.366773,-1547.648908,8.242877288,-0.565588949,4.404233119,3.838644169,1.672843905,0.597784406,38.5
00001811_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3ccc(O)cc3)[C]N21)(C(C)C)C(C)C,191.026123,-5.145135403,-0.28577,0.03784,-7.776201778,1.029679376,-3.373261201,8.805881154,0.646096111,1.547757344,14.31325886,3.525781098,1.794246856,1.901175042,13.50817297,14.42025229,-1523.649574,-1523.367096,-1523.618274,7.686621849,-0.85171682,4.269169335,3.417452515,1.36782835,0.731085885,33.5
00001812_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21)(C(C)C)C(C)C,181.3177032,13.51997757,-0.33193,-0.03049,-9.032280002,-0.829675586,-4.930977794,8.202604416,1.482123285,0.674707705,11.45084293,2.269702874,1.824330824,1.871062751,13.53825694,14.39014,-1652.941871,-1652.618633,-1652.972808,8.795758513,0.841839082,3.976959716,4.818798797,2.919418791,0.342533933,38.7
00001813_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](F)C2=NN(c3ccccc3)[C]N21)(C(C)C)C(C)C,191.8470459,-0.547744155,-0.30638,0.02914,-8.337028732,0.792940196,-3.772044268,9.129968928,0.77920955,1.283351828,13.44636822,2.964954144,1.791322074,1.8985132,13.50524819,14.41759045,-1448.415395,-1448.113731,-1448.391604,8.20869977,-0.647386417,4.428043094,3.780656676,1.613959553,0.619594214,31
00001814_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(C)[C]N21)(C(C)C)C(C)C,190.0366058,30.57401276,-0.30969,0.04777,-8.427098466,1.299888578,-3.563604944,9.726987044,0.652785911,1.531895807,14.26125458,2.87488441,1.810098889,2.845067964,13.524025,15.36414521,-1388.482201,-1388.177098,-1388.437807,8.302279774,-1.208022892,4.755151333,3.547128441,1.322998922,0.755858514,29.7
00001815_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(C3CCCCC3)[C]N21)(C(C)C)C(C)C,146.0778503,49.20684433,-0.30675,0.04798,-8.34709695,1.305602972,-3.520746989,9.652699922,0.642082498,1.557432266,14.34497945,2.954885926,1.889399808,1.951655981,13.60332592,14.47073323,-1583.855503,-1583.539575,-1583.811797,8.596843179,-1.189301448,4.893072314,3.703770865,1.401769455,0.713384071,37.1
00001816_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccc3)[C]N21)(C(C)C)C(C)C,157.5458527,69.0993042,-0.31252,0.04643,-8.504106728,1.263425302,-3.620340713,9.76753203,0.670940563,1.490444989,14.12535225,2.797876148,1.872639435,2.753852296,13.58656555,15.27292954,-1619.531604,-1619.228426,-1619.489636,8.249897829,-1.142008035,4.695952932,3.553944897,1.344830806,0.743587963,30.5
00001817_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccn3)[C]N21)(C(C)C)C(C)C,157.639801,71.02411652,-0.31448,0.03497,-8.557441072,0.951582658,-3.802929207,9.50902373,0.760449809,1.31501118,13.55016785,2.744541804,1.866801071,1.921778211,13.58072719,14.44085546,-1635.573462,-1635.251399,-1635.539933,8.763785118,-0.912371031,4.838078074,3.925707044,1.592696062,0.627866185,27
00001818_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN([C@H](C)C3CCCCC3)[C]N21)(C(C)C)C(C)C,141.1308136,52.92939758,-0.30816,0.04732,-8.385465024,1.287643448,-3.548910788,9.673108472,0.651019671,1.536051897,14.27488091,2.916517852,1.921345061,2.865206422,13.63527118,15.38428367,-1662.490291,-1662.192117,-1662.447606,8.113731984,-1.161518609,4.637625296,3.476106687,1.302748382,0.767607939,30.8
00001819_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21)(C(C)C)C(C)C,141.4166412,61.07551193,-0.28498,0.01666,-7.754704772,0.453341924,-3.650681424,8.208046696,0.81185423,1.231748217,13.27717853,3.547278104,1.924225799,2.034886618,13.63815191,14.55396386,-1812.491128,-1812.213324,-1812.481828,7.559435766,-0.25306602,3.906250893,3.653184873,1.708256853,0.585392061,62.9
00001820_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN([C@H](C)c3ccccc3)[C]N21)(C(C)C)C(C)C,151.6171722,66.15248108,-0.30479,0.0447,-8.293762606,1.21634958,-3.538706513,9.510112186,0.658375187,1.518890777,14.21861576,3.00822027,1.889756692,2.872981494,13.60368281,15.39205874,-1658.850631,-1658.55961,-1658.810425,7.919088839,-1.094061548,4.506575194,3.412513645,1.292028745,0.773976588,58.6
00001821_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21)(C(C)C)C(C)C,162.1925201,75.28797913,-0.31254,0.02051,-8.504650956,0.558105814,-3.973272571,9.06275677,0.870976422,1.148136706,13.00304644,2.79733192,1.857187491,2.73195251,13.57111361,15.25102976,-2959.031887,-2958.732737,-2958.993644,8.14029031,-1.04064557,4.59046794,3.54982237,1.372544044,0.72857407,49.4
00001822_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21)(C(C)C)C(C)C,161.8367462,76.15099335,-0.32623,0.02213,-8.877175022,0.602188282,-4.13749337,9.479363304,0.90295365,1.107476558,12.86973643,2.424807854,1.85975893,2.461306566,13.57368504,14.98038381,-2076.44861,-2076.130195,-2076.409293,8.664517931,-1.069870614,4.867194272,3.797323659,1.481312042,0.67507721,29.4
00001823_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21)(C(C)C)C(C)C,157.5691071,75.57159424,-0.31516,0.03338,-8.575944824,0.908316532,-3.833814146,9.484261356,0.774869563,1.290539786,13.46993495,2.726038052,1.855710623,1.905613707,13.56963674,14.42469095,-1778.721326,-1778.401787,-1778.692842,8.695103545,-0.775089518,4.735096531,3.960007013,1.655896078,0.603902632,36.5
00001824_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21)(C(C)C)C(C)C,129.9575806,61.73750305,-0.28986,0.03995,-7.887496404,1.08709543,-3.400200487,8.974591834,0.644116388,1.55251445,14.3288557,3.414486472,1.979206943,2.099523121,13.69313306,14.61860037,-1894.754837,-1894.478538,-1894.726344,7.518482609,-0.77533442,4.146908514,3.371574094,1.370600754,0.72960707,67.5
00001825_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21)(C(C)C)C(C)C,154.8862762,72.80711365,-0.32359,0.0109,-8.805336926,0.29660426,-4.254366333,9.101941186,0.994273228,1.005759756,12.5362436,2.49664595,1.897510442,2.418449223,13.61143656,14.93752647,-2254.421445,-2254.111697,-2254.418838,8.428676727,-0.07094012,4.249808424,4.178868304,2.054556178,0.486723123,56.9
00001826_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21)(C(C)C)C(C)C,162.2481384,75.01944733,-0.31473,0.01964,-8.564243922,0.534431896,-4.014906013,9.098675818,0.88581408,1.128905064,12.9399928,2.737738954,1.860910314,1.941092908,13.57483643,14.46017015,-2499.436799,-2499.131147,-2499.400157,8.317218833,-0.997080119,4.657149476,3.660069357,1.438230378,0.6952989,37.1
00001827_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21)(C(C)C)C(C)C,157.5248871,75.55310822,-0.31282,0.02276,-8.512270148,0.619331464,-3.946469342,9.131601612,0.852786889,1.172625907,13.08333773,2.789712728,1.860008169,1.927787885,13.57393428,14.44686513,-1877.972484,-1877.666714,-1877.939558,8.320429778,-0.895962556,4.608196167,3.712233611,1.49523565,0.668790903,56
00001828_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21)(C(C)C)C(C)C,159.2767334,73.75711823,-0.31375,0.02401,-8.53757675,0.653345714,-3.942115518,9.190922464,0.845414311,1.18285199,13.11686538,2.764406126,1.85847403,1.942959061,13.57240015,14.46203631,-1778.727301,-1778.419952,-1778.710625,8.363396579,-0.453777306,4.408586942,3.954809636,1.773869889,0.563739205,31.1
00001829_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21)(C(C)C)C(C)C,162.0655365,72.352211,-0.33809,-0.04609,-9.199902226,-1.254173426,-5.227037826,7.9457288,1.719283726,0.581637565,11.1456994,2.10208065,1.908001023,1.922174739,13.62192714,14.44125198,-1989.255496,-1988.926291,-1989.302909,8.958128937,1.290174108,3.833977414,5.124151523,3.424241458,0.292035481,39.9
00001830_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21)(C(C)C)C(C)C,161.6588593,73.69550323,-0.2995,0.02721,-8.1498143,0.740422194,-3.704696053,8.890236494,0.771901448,1.295502169,13.48620482,3.152168576,1.858335957,1.933291627,13.57226207,14.45236887,-4153.830413,-4153.537419,-4153.792585,7.972776932,-1.029352839,4.501064885,3.471712046,1.338881447,0.746892118,38.3
00001832_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21)(C(C)C)C(C)C,142.1355896,55.23052216,-0.29069,0.0405,-7.910081866,1.1020617,-3.404010083,9.012143566,0.64287062,1.555522945,14.33871947,3.39190101,1.920948932,2.007342119,13.63487505,14.52641936,-1737.485293,-1737.204409,-1737.454163,7.643246878,-0.847090882,4.24516888,3.398077998,1.360008801,0.735289359,30.6
00001833_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21)(C(C)C)C(C)C,160.7884674,74.13491821,-0.31281,0.02018,-8.511998034,0.549126052,-3.981435991,9.061124086,0.874716669,1.143227328,12.98695036,2.789984842,1.875858035,1.950090946,13.58978415,14.46916819,-1917.319136,-1917.01523,-1917.306342,8.269707728,-0.348142652,4.30892519,3.960782538,1.820384159,0.549334598,49.8
00001834_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21)(C(C)C)C(C)C,161.9293518,74.27288818,-0.29969,0.02867,-8.154984466,0.780150838,-3.687416814,8.935135304,0.760875034,1.314276268,13.54775834,3.14699841,1.855531327,1.934078268,13.56945744,14.45315551,-2039.828945,-2039.53535,-2039.791822,7.989130983,-1.010168802,4.499649893,3.48948109,1.3530473,0.739072462,33.1
00001835_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21)(C(C)C)C(C)C,161.5126038,73.8529892,-0.30027,0.03511,-8.170767078,0.955392254,-3.607687412,9.126159332,0.713082469,1.40236234,13.83656091,3.131215798,1.856321244,1.937238797,13.57024736,14.45631604,-1679.47083,-1679.176215,-1679.443304,8.016886611,-0.749020996,4.382953804,3.633932807,1.506457544,0.66380895,35.4
00001836_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21)(C(C)C)C(C)C,158.1065369,72.44976807,-0.28182,0.04214,-7.668716748,1.146688396,-3.261014176,8.815405144,0.60316079,1.657932706,14.67448427,3.633266128,1.85919476,1.952763039,13.57312088,14.47184028,-1655.448248,-1655.171007,-1655.412478,7.544115747,-0.973351778,4.258733763,3.285381985,1.267246955,0.789112174,30.7
00001837_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21)(C(C)C)C(C)C,161.9307556,72.99015808,-0.32375,-0.0261,-8.80969075,-0.71021754,-4.759954145,8.09947321,1.398681302,0.714959154,11.58281297,2.492292126,1.88348619,1.935415924,13.5974123,14.45449317,-1784.740115,-1784.424997,-1784.766473,8.574801945,0.717238081,3.928781932,4.646020013,2.747098507,0.364020437,35.5
00001838_LB-C,CC(C)[Si](OC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccccc3)[C]N21)(C(C)C)C(C)C,158.1555176,72.42014313,-0.29892,0.03771,-8.134031688,1.026141894,-3.553944897,9.160173582,0.689426036,1.450481919,13.99432771,3.167951188,1.854868795,1.959688776,13.56879491,14.47876602,-1580.217491,-1579.925273,-1580.186724,7.951660885,-0.837213144,4.394437015,3.557223871,1.439756859,0.69456172,30.5
00001839_LB-C,CC(C)[Si](OC[C@H]1CCC2=CS[C]N21)(C(C)C)C(C)C,153.2534943,10.22920132,-0.30203,0.05081,-8.218659142,1.382611234,-3.418023954,9.601270376,0.608403226,1.643646773,14.62764583,3.083323734,1.710823285,2.819456006,13.4247494,15.33853325,-1444.918359,-1444.626214,-1444.871522,7.949674453,-1.274500342,4.612087397,3.337587056,1.207640532,0.828060978,63
00001840_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(C)[C]N21)(C(C)C)C(C)C,152.1318665,11.17876053,-0.31415,0.08695,-8.54846131,2.36603123,-3.09121504,10.91449254,0.437748727,2.284415554,16.72849632,2.753521566,1.737212693,1.806385484,13.45113881,14.32546273,-1193.326952,-1193.004793,-1193.242961,8.766397413,-2.285512697,5.525955055,3.240442358,0.950104242,1.052516088,26.3
00001841_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(C3CCCCC3)[C]N21)(C(C)C)C(C)C,154.3926544,30.15838242,-0.31123,0.08509,-8.469004022,2.315418026,-3.076792998,10.78442205,0.438904149,2.278401795,16.70877937,2.832978854,1.812232985,1.887465188,13.5261591,14.40654243,-1388.696614,-1388.384092,-1388.619188,8.504161151,-2.106869856,5.305515504,3.198645647,0.964216764,1.037111195,38
00001842_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(Cc3ccccc3)[C]N21)(C(C)C)C(C)C,188.3773193,-6.645195007,-0.31586,0.05106,-8.594992804,1.389414084,-3.60278936,9.984406888,0.650018139,1.538418607,14.2826405,2.706990072,1.795330901,2.686018993,13.50925702,15.20509624,-1424.374778,-1424.064048,-1424.32621,8.455398322,-1.321603275,4.888500799,3.566897523,1.301294453,0.768465583,28.2
00001843_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(Cc3ccccn3)[C]N21)(C(C)C)C(C)C,199.4912567,-8.680615425,-0.31954,0.03561,-8.695130756,0.968997954,-3.863066401,9.66412871,0.772096609,1.295174707,13.48513119,2.60685212,1.789888759,2.606269946,13.50381487,15.12534719,-1440.416341,-1440.101568,-1440.381127,8.565414012,-0.95822224,4.761818126,3.803595886,1.519098513,0.658285155,29.2
00001844_LB-C,CC(C)[Si](OC[C@H]1COC2=NN([C@H](C)C3CCCCC3)[C]N21)(C(C)C)C(C)C,154.0125275,34.59687042,-0.31124,0.08847,-8.469276136,2.407392558,-3.030941789,10.87666869,0.422307987,2.367940058,17.00234314,2.83270674,1.862862457,2.806030461,13.57678857,15.32510771,-1467.334314,-1467.028736,-1467.250296,8.315205189,-2.286247405,5.300726297,3.014478892,0.857154518,1.166650795,27.1
00001845_LB-C,CC(C)[Si](OC[C@H]1COC2=NN([C@H](C)c3cccc4ccccc34)[C]N21)(C(C)C)C(C)C,162.6834259,73.49295807,-0.28617,0.01674,-7.787086338,0.455518836,-3.665783751,8.242605174,0.815153112,1.226763397,13.2608351,3.514896538,1.857595576,1.990243833,13.57152169,14.50932108,-1617.33196,-1617.05001,-1617.319561,7.67225423,-0.337394149,4.004824189,3.667430041,1.679230157,0.595510982,32.7
00001846_LB-C,CC(C)[Si](OC[C@H]1COC2=NN([C@H](C)c3ccccc3)[C]N21)(C(C)C)C(C)C,190.1384735,33.78450394,-0.31417,0.05519,-8.549005538,1.501797166,-3.523604186,10.0508027,0.617651486,1.619036013,14.54695599,2.752977338,1.814921806,2.671857961,13.52884792,15.19093521,-1463.694715,-1463.387118,-1463.642685,8.370145006,-1.415809142,4.892977074,3.477167932,1.235515377,0.809378838,37.7
00001847_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21)(C(C)C)C(C)C,200.7920227,-5.198408604,-0.32573,0.01736,-8.863569322,0.472389904,-4.195589709,9.335959226,0.942751172,1.060725279,12.71645579,2.438413554,1.779781724,1.834976398,13.49370784,14.35405364,-2763.88105,-2763.553019,-2763.872128,8.926182753,-0.242780111,4.584481432,4.341701321,2.055889051,0.486407571,33.9
00001848_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21)(C(C)C)C(C)C,201.8594818,-6.10281992,-0.33247,0.02122,-9.046974158,0.577425908,-4.234774125,9.624400066,0.931658689,1.073354451,12.75786231,2.255008718,1.777704352,2.300696234,13.49163047,14.81977348,-1881.290814,-1880.963545,-1881.236046,8.905447667,-1.490313955,5.197880811,3.707566856,1.322274643,0.756272538,29.3
00001850_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21)(C(C)C)C(C)C,132.0480957,55.18476105,-0.29127,0.04145,-7.925864478,1.12791253,-3.398975974,9.053777008,0.638023096,1.567341381,14.37746788,3.376118398,1.921609722,2.03445432,13.63553584,14.55353157,-1699.606471,-1699.327214,-1699.55707,7.59897393,-1.344270371,4.471622151,3.127351779,1.093599685,0.914411383,47.5
00001851_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21)(C(C)C)C(C)C,189.2308807,13.60395908,-0.32272,0.00907,-8.781663008,0.246807398,-4.267427805,9.028470406,1.008528535,0.991543585,12.48963389,2.520319868,1.828410546,1.881898853,13.54233666,14.4009761,-2059.266997,-2058.951007,-2059.264311,8.598530286,-0.07308982,4.335810053,4.262720233,2.095431253,0.477228732,36.7
00001852_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21)(C(C)C)C(C)C,202.4805908,2.08490181,-0.31059,0.01965,-8.451588726,0.53470401,-3.958442358,8.986292736,0.871842614,1.14699601,12.99930651,2.85039415,1.781485956,1.871038953,13.49541207,14.3901162,-2304.288513,-2303.986171,-2304.278107,8.227149099,-0.283161828,4.255155464,3.971993635,1.853837489,0.539421608,37.8
00001853_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3cc(F)c(F)c(F)c3)[C]N21)(C(C)C)C(C)C,201.175827,-6.344813347,-0.30858,0.02513,-8.396893812,0.683822482,-3.856535665,9.080716294,0.818925889,1.221111718,13.24230527,2.905089064,1.780416165,1.86135087,13.49434228,14.38042812,-1682.812013,-1682.506705,-1682.792707,8.307858111,-0.525343288,4.4166007,3.891257411,1.714201178,0.583362101,30.9
00001854_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3cc(F)cc(F)c3)[C]N21)(C(C)C)C(C)C,202.4291077,2.15389204,-0.30955,0.02393,-8.42328887,0.651168802,-3.886060034,9.074457672,0.832086232,1.201798517,13.17898423,2.878694006,1.780048882,1.87179745,13.493975,14.3908747,-1583.577696,-1583.27387,-1583.561224,8.267530816,-0.448226181,4.357878499,3.909652318,1.753764045,0.570202133,37.3
00001855_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21)(C(C)C)C(C)C,197.1932068,-8.565162659,-0.33386,-0.04612,-9.084798004,-1.254989768,-5.169893886,7.829808236,1.706798046,0.585892398,11.15964947,2.217184872,1.837734758,1.857136299,13.55166087,14.37621354,-1794.098697,-1793.772145,-1794.145308,8.885937093,1.268350565,3.808793264,5.077143829,3.383931297,0.295514274,36.3
00001856_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3ccc(Br)cc3)[C]N21)(C(C)C)C(C)C,202.5439758,2.027271509,-0.29517,0.02927,-8.031988938,0.796477678,-3.61775563,8.828466616,0.741247397,1.34907725,13.66185825,3.269993938,1.7781636,1.8676746,13.49208971,14.38675185,-3958.679925,-3958.39072,-3958.640173,7.869672937,-1.081707573,4.475690255,3.393982682,1.286853847,0.777089024,39.2
00001857_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3ccc(C#N)cc3)[C]N21)(C(C)C)C(C)C,199.8376617,-7.405617237,-0.31133,0.0015,-8.471725162,0.0408171,-4.215454031,8.512542262,1.04375709,0.958077324,12.37991005,2.830257714,1.792634719,1.876490269,13.50656083,14.39556752,-1477.302849,-1476.996515,-1477.305527,8.335777008,0.072872129,4.131452439,4.204324568,2.139241022,0.467455509,30.7
00001858_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21)(C(C)C)C(C)C,159.2391968,40.90558243,-0.28896,0.04059,-7.863006144,1.104510726,-3.379247709,8.96751687,0.63670441,1.570587519,14.3881108,3.438976732,1.854390278,1.945749319,13.56831639,14.46482656,-1542.334913,-1542.055056,-1542.284122,7.61530077,-1.382094217,4.498697494,3.116603276,1.079558694,0.926304429,45.3
00001859_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21)(C(C)C)C(C)C,196.1064606,-3.235563278,-0.31144,0.01827,-8.474718416,0.497152278,-3.988783069,8.971870694,0.886681881,1.127800197,12.93637034,2.82726446,1.80518941,1.882600373,13.51911552,14.40167762,-1722.166582,-1721.860919,-1722.127469,8.317518158,-1.064319488,4.690918823,3.626599335,1.401881298,0.713327157,31.3
00001860_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3ccc(Cl)cc3)[C]N21)(C(C)C)C(C)C,199.0153809,-7.246012688,-0.29708,0.02936,-8.083962712,0.798926704,-3.642518004,8.882889416,0.746825542,1.339000802,13.6288212,3.218020164,1.777193817,1.866096093,13.49111993,14.38517334,-1844.672546,-1844.379943,-1844.650285,7.962137274,-0.605752975,4.283945125,3.678192149,1.579046544,0.633293555,38.4
00001861_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3ccc(F)cc3)[C]N21)(C(C)C)C(C)C,199.8529358,-7.246590137,-0.29599,0.03862,-8.054302286,1.050904268,-3.501699009,9.105206554,0.673345293,1.485122136,14.10790053,3.24768059,1.775507193,1.871127005,13.48943331,14.39020425,-1484.316543,-1484.023927,-1484.283553,7.962491022,-0.897704086,4.430097554,3.532393468,1.408298967,0.710076499,30.6
00001862_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3ccc(O)cc3)[C]N21)(C(C)C)C(C)C,199.1934662,-7.810416698,-0.27982,0.0471,-7.614293948,1.28165694,-3.166318504,8.895950888,0.563490795,1.774651884,15.05716449,3.687688928,1.779337836,1.884851001,13.49326395,14.40392825,-1460.294612,-1460.017654,-1460.254299,7.536414921,-1.096973168,4.316694045,3.219720876,1.200757155,0.832807863,34.9
00001863_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21)(C(C)C)C(C)C,197.5351105,-8.338917732,-0.31908,-0.0252,-8.682613512,-0.68572728,-4.684170396,7.996886232,1.371874731,0.728929528,11.6286168,2.619369364,1.808891519,1.869993305,13.52281763,14.38907055,-1589.58302,-1589.270274,-1589.60744,8.510256504,0.664502388,3.922877058,4.587379446,2.682221476,0.37282529,30.8
00001864_LB-C,CC(C)[Si](OC[C@H]1COC2=NN(c3ccccc3)[C]N21)(C(C)C)C(C)C,199.825943,-7.837602615,-0.29551,0.04004,-8.041240814,1.089544456,-3.475848179,9.13078527,0.661581683,1.511529153,14.19447964,3.260742062,1.774747387,1.893537492,13.4886735,14.41261474,-1385.060584,-1384.769357,-1385.026111,7.924694388,-0.938058592,4.43137649,3.493317898,1.376916401,0.726260505,30.6
00001865_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(C)[C]N21)(C(C)C)C(C)C,152.5578613,13.10842323,-0.31358,0.0765,-8.532950812,2.0816721,-3.225639356,10.61462291,0.490113937,2.040341896,15.92826653,2.769032064,1.737436028,2.708379775,13.45136214,15.22745702,-1232.649438,-1232.338688,-1232.577008,8.45594255,-1.970921702,5.213432126,3.242510424,1.008344752,0.991724306,36.1
00001866_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(C3CCCCC3)[C]N21)(C(C)C)C(C)C,154.4389801,30.93647766,-0.31113,0.07824,-8.466282882,2.129019936,-3.168631473,10.59530282,0.473805496,2.110570706,16.15852156,2.835699994,1.829902698,2.823825734,13.54382881,15.34290298,-1428.026102,-1427.721025,-1427.955794,8.301572278,-1.913179111,5.107375695,3.194196583,0.998838976,1.001162374,29.1
00001867_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(Cc3ccccc3)[C]N21)(C(C)C)C(C)C,193.008255,33.02130508,-0.31567,0.04886,-8.589822638,1.329549004,-3.630136817,9.919371642,0.664250407,1.505456359,14.17456914,2.712160238,1.81652937,2.660425559,13.53045549,15.1795028,-1463.69899,-1463.391182,-1463.652554,8.375886611,-1.26358857,4.819737591,3.55614902,1.311917466,0.762243072,40.8
00001868_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(Cc3ccccn3)[C]N21)(C(C)C)C(C)C,187.1526947,-6.255084515,-0.3171,0.03372,-8.62873494,0.917568408,-3.855583266,9.546303348,0.778600982,1.284354918,13.44965699,2.673247936,1.810885255,2.58541772,13.52481137,15.10449497,-1479.739534,-1479.42907,-1479.706162,8.44816009,-0.908098841,4.678129465,3.770030624,1.519104058,0.658282752,33
00001869_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN([C@H](C)C3CCCCC3)[C]N21)(C(C)C)C(C)C,138.4759369,45.41545486,-0.31056,0.0772,-8.450772384,2.10072008,-3.175026152,10.55149246,0.477695032,2.093385806,16.10217845,2.851210492,1.86693431,2.797923338,13.58086042,15.31700058,-1506.652604,-1506.35003,-1506.583989,8.233462144,-1.867110211,5.050286177,3.183175966,1.003171788,0.99683824,36
00001870_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN([C@H](C)c3cccc4ccccc34)[C]N21)(C(C)C)C(C)C,156.4060974,67.48740387,-0.28708,0.01605,-7.811848712,0.43674297,-3.687552871,8.248591682,0.824264717,1.213202481,13.21637373,3.490134164,1.875231688,1.99200311,13.5891578,14.51108036,-1656.64712,-1656.36436,-1656.6357,7.694295464,-0.310754188,4.002524826,3.691770638,1.702571631,0.5873468,33.7
00001871_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN([C@H](C)c3ccccc3)[C]N21)(C(C)C)C(C)C,177.0698395,42.83336639,-0.31158,0.05249,-8.478528012,1.428326386,-3.525100813,9.906854398,0.627158493,1.594493277,14.46648918,2.823454864,1.83423854,2.743155763,13.54816466,15.26223301,-1503.013916,-1502.709975,-1502.96459,8.270660127,-1.342229516,4.806444822,3.464215306,1.248405852,0.801021558,31.1
00001872_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21)(C(C)C)C(C)C,198.4864349,-5.66000843,-0.32404,0.01584,-8.817582056,0.431028576,-4.19327674,9.248610632,0.950606016,1.051960521,12.6877193,2.48440082,1.806897565,2.492752922,13.52082368,15.01183017,-2803.205717,-2802.890212,-2803.195327,8.585332757,-0.282726446,4.434029601,4.151303156,1.943302079,0.514588036,31.8
00001873_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21)(C(C)C)C(C)C,200.8021545,4.364820957,-0.3301,0.02021,-8.98248314,0.549942394,-4.216270373,9.532425534,0.932445567,1.072448662,12.75489255,2.319499736,1.79964559,1.840834811,13.5135717,14.35991206,-1920.616182,-1920.290708,-1920.564997,8.856603204,-1.392815509,5.124709356,3.731893847,1.358811858,0.735937057,37
00001874_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3c(F)cccc3F)[C]N21)(C(C)C)C(C)C,195.7354431,-4.328279018,-0.32037,0.03231,-8.717716218,0.879200334,-3.919257942,9.596916552,0.800287401,1.249551097,13.33554777,2.584266658,1.797901725,2.571616884,13.51182784,15.09069413,-1622.885447,-1622.571736,-1622.855494,8.536515505,-0.815063064,4.675789285,3.860726221,1.593870686,0.627403471,30.8
00001875_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21)(C(C)C)C(C)C,135.4198608,55.35411453,-0.29402,0.04245,-8.000695828,1.15512393,-3.422785949,9.155819758,0.639782344,1.563031567,14.36333755,3.301287048,1.936107821,2.054631466,13.65003394,14.57370871,-1738.921187,-1738.638953,-1738.889763,7.679982268,-0.855091034,4.267536651,3.412445617,1.364345059,0.732952411,36.1
00001876_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21)(C(C)C)C(C)C,187.606369,15.74312305,-0.33003,0.00888,-8.980578342,0.241637232,-4.369470555,9.222215574,1.035123977,0.966067855,12.40610813,2.321404534,1.846613848,1.896024669,13.56053996,14.41510191,-2098.593357,-2098.271647,-2098.591239,8.754179494,-0.057633745,4.40590662,4.348272874,2.145696519,0.466049132,35
00001877_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21)(C(C)C)C(C)C,194.4618225,-6.124842644,-0.32,0.01697,-8.707648,0.461777458,-4.122935271,9.169425458,0.92691714,1.078845084,12.77586412,2.594334876,1.803458276,1.893848015,13.51738439,14.41292526,-2343.60832,-2343.28227,-2343.59901,8.87227697,-0.253338134,4.562807552,4.309469418,2.035098616,0.491376679,33.3
00001878_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21)(C(C)C)C(C)C,195.916275,-3.857642412,-0.3176,0.02047,-8.64234064,0.557017358,-4.042661641,9.199357998,0.888274657,1.125777925,12.92974003,2.659642236,1.803057178,1.872380937,13.51698329,14.39145818,-1722.13814,-1721.823944,-1722.123291,8.549713034,-0.404062079,4.476887556,4.072825478,1.852616038,0.539777255,32.9
00001879_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3cc(F)cc(F)c3)[C]N21)(C(C)C)C(C)C,195.5812073,-4.443722725,-0.31954,0.02109,-8.695130756,0.573888426,-4.060621165,9.269019182,0.889449246,1.124291245,12.92486575,2.60685212,1.801813404,1.886547118,13.51573952,14.40562436,-1622.898058,-1622.583018,-1622.882475,8.572679456,-0.424035246,4.498357351,4.074322105,1.845129157,0.54196748,32.5
00001880_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21)(C(C)C)C(C)C,192.5960999,-9.427594185,-0.34029,-0.0494,-9.259767306,-1.34424316,-5.302005233,7.915524146,1.775704235,0.563156848,11.08510777,2.04221557,1.858996304,1.874494096,13.57292242,14.39357134,-1833.424314,-1833.086896,-1833.474443,9.181616165,1.364080271,3.908767947,5.272848218,3.556482337,0.281176709,49.5
00001881_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3ccc(Br)cc3)[C]N21)(C(C)C)C(C)C,192.2913208,-6.180397511,-0.30442,0.02421,-8.283694388,0.658787994,-3.812453197,8.942482382,0.812682584,1.230492716,13.27306219,3.018288488,1.801940321,1.876804893,13.51586644,14.39588214,-3997.999802,-3997.700203,-3997.964852,8.152508229,-0.95103843,4.551773329,3.600734899,1.42420227,0.702147456,42.9
00001882_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3ccc(C#N)cc3)[C]N21)(C(C)C)C(C)C,188.2212372,-7.208174229,-0.32042,-0.00288,-8.719076788,-0.078368832,-4.39872281,8.640707956,1.119628302,0.893153556,12.16704835,2.582906088,1.814806474,1.885651206,13.52873259,14.40472845,-1516.625944,-1516.310881,-1516.633159,8.573305318,0.196330251,4.188487534,4.384817785,2.295175388,0.435696551,32.3
00001883_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21)(C(C)C)C(C)C,156.9200897,45.42121124,-0.29533,0.03898,-8.036342762,1.060700372,-3.487821195,9.097043134,0.668618171,1.49562193,14.14232558,3.265640114,1.872605751,1.961292048,13.58653187,14.48036929,-1581.653573,-1581.366658,-1581.603532,7.807358831,-1.361685667,4.584522249,3.222836582,1.13279804,0.882769889,32.7
00001884_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21)(C(C)C)C(C)C,194.9574127,12.93284607,-0.32142,0.0142,-8.746288188,0.38640188,-4.179943154,9.132690068,0.956559603,1.045413163,12.66625287,2.555694688,1.822684348,1.891702228,13.53661046,14.41077947,-1761.492166,-1761.177238,-1761.483443,8.569631779,-0.237365042,4.403498411,4.166133369,1.970781595,0.507412898,32.5
00001885_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3ccc(Cl)cc3)[C]N21)(C(C)C)C(C)C,192.3380737,-6.167199135,-0.30447,0.02563,-8.285054958,0.697428182,-3.793813388,8.98248314,0.801171558,1.248172118,13.3310266,3.016927918,1.801551606,1.878457456,13.51547772,14.3975347,-1883.996328,-1883.696389,-1883.959325,8.161760105,-1.006903434,4.584331769,3.577428335,1.395840674,0.716414143,43.2
00001886_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3ccc(F)cc3)[C]N21)(C(C)C)C(C)C,192.9277344,-6.317397118,-0.30458,0.03393,-8.288048212,0.923282802,-3.682382705,9.211331014,0.736046852,1.358609167,13.69310998,3.013934664,1.799217983,1.883022436,13.5131441,14.40209968,-1523.639553,-1523.338723,-1523.599375,8.186005462,-1.093299629,4.639652546,3.546352916,1.355340608,0.737821913,40.5
00001887_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3ccc(O)cc3)[C]N21)(C(C)C)C(C)C,191.4215851,-7.787790298,-0.28595,0.04345,-7.78109983,1.18233533,-3.29938225,8.96343516,0.607240586,1.646793748,14.63796363,3.520883046,1.801953148,1.902880827,13.51587926,14.42195807,-1499.617364,-1499.334326,-1499.580254,7.701860233,-1.009815054,4.355837644,3.34602259,1.28515662,0.778115277,37
00001888_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21)(C(C)C)C(C)C,192.065506,-8.687666893,-0.32915,-0.02859,-8.95663231,-0.777973926,-4.867303118,8.178658384,1.448320649,0.690454838,11.50247212,2.345350566,1.830464231,1.879048109,13.54439035,14.39812535,-1628.910634,-1628.58846,-1628.938546,8.766805584,0.759524597,4.003640493,4.76316509,2.833388976,0.352934245,32.6
00001889_LB-C,CC(C)[Si](OC[C@H]1COCC2=NN(c3ccccc3)[C]N21)(C(C)C)C(C)C,188.4640656,-6.907339096,-0.30425,0.0356,-8.27906845,0.96872584,-3.655171305,9.24779429,0.722349398,1.384371612,13.77757578,3.022914426,1.798187234,1.904801884,13.51211335,14.42387913,-1424.385096,-1424.085685,-1424.333425,8.147392485,-1.406040249,4.776716367,3.370676118,1.189253937,0.840863308,32.2
00001890_LB-C,CC(C)[Si](OC[C@H]1COCC2=NS[C]N21)(C(C)C)C(C)C,152.972702,10.58026123,-0.31819,0.03426,-8.658395366,0.932262564,-3.863066401,9.59065793,0.77801138,1.285328243,13.45284818,2.64358751,1.716830676,2.37119836,13.43075679,14.89027561,-1536.180634,-1535.870048,-1536.14952,8.45147988,-0.8466555,4.64906769,3.80241219,1.554971817,0.643098472,59
00001891_LB-C,CC(C)[Si](OC[C@H]1C[C@H](C#N)C2=CS[C]N21)(C(C)C)C(C)C,154.0019379,10.69493866,-0.3213,0.0325,-8.74302282,0.8843705,-3.92932616,9.62739332,0.801857967,1.247103653,13.32752348,2.558960056,1.725786537,2.539301078,13.43971265,15.05837832,-1537.152966,-1536.83941,-1537.12333,8.532297738,-0.80643705,4.669367394,3.862930344,1.597885707,0.625826988,37.1
00001892_LB-C,CC(C)[Si](OC[C@H]1C[C@H](C(F)(F)F)C2=CS[C]N21)(C(C)C)C(C)C,153.4533386,9.403429985,-0.30976,0.03994,-8.429003264,1.086823316,-3.671089974,9.51582658,0.708130896,1.412168296,13.86871111,2.872979612,1.738821092,2.671142079,13.45274721,15.19021932,-1782.02214,-1781.722591,-1781.986158,8.151147659,-0.979120595,4.565134127,3.586013532,1.408446356,0.710002192,63
00001893_LB-C,CC(C)[Si](OC[C@H]1C[C@H](C)C2=CS[C]N21)(C(C)C)C(C)C,154.5599518,11.52019501,-0.30399,0.05293,-8.271993486,1.440299402,-3.415847042,9.712292888,0.600682617,1.664772664,14.69691003,3.02998939,1.735469463,1.873721476,13.44939558,14.39279872,-1484.240222,-1483.926082,-1484.192436,8.548189196,-1.30032396,4.924256578,3.623932618,1.333489371,0.749912239,40.9
00001894_LB-C,CC(C)[Si](OC[C@H]1C[C@H](CCO)C2=CS[C]N21)(C(C)C)C(C)C,153.7683563,22.38567924,-0.30562,0.05312,-8.316348068,1.445469568,-3.43543925,9.761817636,0.604510516,1.65423094,14.66234751,2.985634808,1.766778911,1.895458396,13.48070503,14.41453564,-1598.773868,-1598.461807,-1598.725603,8.491616695,-1.313358221,4.902487458,3.589129237,1.313807408,0.761146568,34.3
00001895_LB-C,CC(C)[Si](OC[C@H]1C[C@H](Cc2ccccc2)C2=CS[C]N21)(C(C)C)C(C)C,185.6013794,26.16269875,-0.30455,0.04013,-8.28723187,1.091993482,-3.597619194,9.379225352,0.689975098,1.449327668,13.99054334,3.014751006,1.810620002,1.914402283,13.52454612,14.43347953,-1715.290759,-1714.979876,-1715.252784,8.459561666,-1.033352915,4.746457291,3.713104376,1.452361547,0.68853379,40.6
00001896_LB-C,CC(C)[Si](OC[C@H]1C[C@H](Cl)C2=CS[C]N21)(C(C)C)C(C)C,153.7891541,10.47240543,-0.31541,0.03369,-8.582747674,0.916752066,-3.832997804,9.49949974,0.773297151,1.293163953,13.47853865,2.719235202,1.713101046,2.715521224,13.42702716,15.23459847,-1904.527659,-1904.219055,-1904.496408,8.397546886,-0.850383461,4.623965174,3.773581712,1.539795219,0.649437008,25.6
00001897_LB-C,CC(C)[Si](OC[C@H]1C[C@H](F)C2=CS[C]N21)(C(C)C)C(C)C,153.4391327,10.05486107,-0.31588,0.03637,-8.595537032,0.989678618,-3.802929207,9.58521565,0.754405069,1.325547827,13.58471373,2.706445844,1.714616314,1.777746287,13.42854243,14.29682353,-1544.170156,-1543.842395,-1544.135463,8.918835675,-0.9440451,4.931440388,3.987395288,1.612036234,0.620333451,37
00001898_LB-C,CC(C)[Si](OC[C@H]1C[C@H](c2ccccc2)C2=CS[C]N21)(C(C)C)C(C)C,185.637619,26.12322044,-0.30583,0.04441,-8.322062462,1.208458274,-3.556802094,9.530520736,0.663701464,1.506701512,14.17865155,2.979920414,1.787671324,2.919256294,13.50159744,15.43833354,-1675.972406,-1675.678489,-1675.93072,7.997893054,-1.13433442,4.566113737,3.431779317,1.289620666,0.775421817,39.9
00001899_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(C#N)=C2C#N)c(C(C)C)c1,-117.0472641,72.78412628,-0.32519,-0.02145,-8.848875166,-0.58368453,-4.716279848,8.265190636,1.345600881,0.743162415,11.67528132,2.45310771,1.958653873,2.485658206,13.67257999,15.00473545,-1580.466012,-1580.155397,-1580.499507,8.452269011,0.911445843,3.770411584,4.681857427,2.906816468,0.344018967,46.4
00001900_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(C#N)=N2)c(C(C)C)c1,-111.6796112,74.05696869,-0.31916,0.00491,-8.684790424,0.133607974,-4.275591225,8.818398398,1.036507963,0.964777923,12.40187891,2.617192452,1.938829983,2.011313425,13.6527561,14.53039067,-1504.262109,-1503.956491,-1504.269351,8.316293645,0.197064959,4.059614343,4.256679302,2.231655171,0.448097902,39.8
00001901_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(C(F)(F)F)=C2C(F)(F)F)c(C(C)C)c1,-114.8001022,71.61287689,-0.31794,0.02659,-8.651592516,0.723551126,-3.964020695,9.375143642,0.838038363,1.193262795,13.15099867,2.65039036,1.963271324,2.018581851,13.67719744,14.5376591,-2070.194165,-2069.889623,-2070.181839,8.287014179,-0.335407716,4.311210948,3.975803231,1.833244943,0.545480845,49.9
00001902_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(C(F)(F)F)=N2)c(C(C)C)c1,-114.3929977,72.6212616,-0.31592,0.03991,-8.596625488,1.086006974,-3.755309257,9.682632462,0.728229005,1.373194411,13.74092975,2.705357388,1.941792239,2.450634135,13.65571835,14.96971138,-1749.124581,-1748.818647,-1749.098332,8.324892448,-0.714272039,4.519582243,3.805310204,1.601960643,0.624235061,45.1
00001903_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(CCO)=C2CCO)c(C(C)C)c1,-124.0891418,81.74097443,-0.29276,0.04956,-7.966409464,1.348596984,-3.30890624,9.315006448,0.587700103,1.70154811,14.8174835,3.335573412,1.996494774,2.097293213,13.71042089,14.61637046,-1703.727211,-1703.452683,-1703.688693,7.470291219,-1.048128705,4.259209962,3.211081257,1.210440778,0.826145333,51.6
00001904_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(CCO)=N2)c(C(C)C)c1,-117.0223389,74.12973022,-0.3094,0.04835,-8.41920716,1.31567119,-3.551767985,9.73487835,0.64793084,1.543374598,14.29888941,2.882775716,1.961510701,2.735514613,13.67543682,15.25459186,-1565.904496,-1565.609209,-1565.869447,8.035172672,-0.953732359,4.494452515,3.540720157,1.394685914,0.717007313,42.6
00001905_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(Cc3ccccc3)=C2Cc2ccccc2)c(C(C)C)c1,-125.9281235,83.32872009,-0.2884,0.04521,-7.84776776,1.230227394,-3.308770183,9.077995154,0.60299438,1.658390248,14.67598438,3.454215116,2.045919652,2.14568407,13.75984577,14.66476132,-1936.751429,-1936.483425,-1936.714208,7.292764046,-1.012835519,4.152799782,3.139964263,1.187075719,0.842406246,49.5
00001906_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(Cc3ccccc3)=N2)c(C(C)C)c1,-125.7946701,76.62644958,-0.30596,0.04066,-8.325599944,1.106415524,-3.60959221,9.432015468,0.690687794,1.447832158,13.9856401,2.976382932,1.988939209,2.781343107,13.70286532,15.30042035,-1682.416176,-1682.126355,-1682.383176,7.886435159,-0.8979762,4.39220568,3.49422948,1.389921209,0.719465243,42.7
00001907_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(Cl)=C2Cl)c(C(C)C)c1,-112.582489,73.40198517,-0.30519,0.04854,-8.304647166,1.320841356,-3.491902905,9.625488522,0.633390496,1.578804871,14.41505254,2.99733571,1.93148903,2.002307432,13.64541514,14.52138468,-2315.209152,-2314.917653,-2315.170982,7.932095889,-1.038659138,4.485377513,3.446718375,1.324288482,0.755122478,49.2
00001908_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(Cl)=N2)c(C(C)C)c1,-111.4707413,74.09294891,-0.31281,0.0469,-8.511998034,1.27621466,-3.617891687,9.788212694,0.668617482,1.495623471,14.14233063,2.789984842,1.927473712,2.030369412,13.64139983,14.54944666,-1871.637402,-1871.335286,-1871.603041,8.220999322,-0.935010915,4.578005119,3.642994204,1.449474872,0.689905027,44
00001909_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(F)=C2F)c(C(C)C)c1,-113.8563232,72.92961121,-0.30687,0.04701,-8.350362318,1.279207914,-3.535577202,9.629570232,0.649058361,1.540693502,14.29009906,2.951620558,1.93172338,2.003310073,13.6456495,14.52238732,-1594.482205,-1594.186656,-1594.44564,8.042302059,-0.994984841,4.51864345,3.523658609,1.373882464,0.727864302,46.6
00001910_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(F)=N2)c(C(C)C)c1,-111.029335,74.17124939,-0.31379,0.04542,-8.538665206,1.235941788,-3.651361709,9.774606994,0.681993779,1.466289034,14.04615356,2.76331767,1.9269495,2.019558713,13.64087561,14.53863596,-1511.283228,-1510.982383,-1511.244681,8.186413633,-1.048917836,4.617665734,3.568747899,1.379047586,0.725138139,49.2
00001911_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(c3ccccc3)=C2c2ccccc2)c(C(C)C)c1,-126.7214508,81.2148056,-0.28037,0.01996,-7.629260218,0.543139544,-3.543060337,8.172399762,0.768028787,1.302034529,13.50762208,3.672722658,2.024578306,2.114499784,13.73850442,14.63357703,-1858.119738,-1857.857296,-1858.112122,7.141414239,-0.207242022,3.674328131,3.467086108,1.635766548,0.611334179,50.3
00001912_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(c3ccccc3)=N2)c(C(C)C)c1,-125.1577377,76.69716644,-0.30348,0.01635,-8.258115672,0.44490639,-3.906604641,8.703022062,0.876796572,1.140515408,12.97805894,3.043867204,1.978962893,2.71615517,13.69288901,15.23523242,-1643.08803,-1642.801068,-1643.084096,7.808637767,-0.107049648,3.957843707,3.85079406,1.873319917,0.533811652,43.4
00001913_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)C=C2)c(C(C)C)c1,-113.3374863,73.79872894,-0.30099,0.05387,-8.190359286,1.465878118,-3.362240584,9.656237404,0.585355417,1.708363792,14.83982967,3.11162359,1.929300559,3.059720302,13.64322667,15.57879755,-1395.996673,-1395.713944,-1395.953575,7.693451911,-1.172756917,4.433104414,3.260347497,1.198918952,0.834084738,46.5
00001914_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC2)c(C(C)C)c1,-116.8087311,74.40393066,-0.29382,0.05824,-7.995253548,1.584791936,-3.205230806,9.580045484,0.536192888,1.86500049,15.3533851,3.306729328,1.938544933,2.950470171,13.65247105,15.46954742,-1397.205499,-1396.927704,-1397.151543,7.559190863,-1.468218298,4.513704581,3.045486282,1.027425093,0.973306966,51.3
00001915_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)N=C2)c(C(C)C)c1,-111.9786758,74.21573639,-0.30951,0.04727,-8.422200414,1.286282878,-3.567958768,9.708483292,0.655629174,1.525252443,14.23947338,2.879782462,1.927286496,2.651597234,13.64121261,15.17067448,-1412.030063,-1411.733177,-1411.994705,8.0786837,-0.962140681,4.520412191,3.55827151,1.400458144,0.714052044,45.3
00001916_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)N=N2)c(C(C)C)c1,-110.3900223,74.4464035,-0.31608,0.03998,-8.600979312,1.087911772,-3.75653377,9.688891084,0.728233285,1.373186341,13.74090329,2.701003564,1.92197942,2.007195286,13.63590553,14.52627253,-1428.041251,-1427.736555,-1428.0136,8.291204734,-0.752422421,4.521813578,3.769391157,1.571085301,0.636502677,39.2
00001917_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H](C#N)[C@@H]2C#N)c(C(C)C)c1,-116.9686813,73.1337738,-0.31516,0.03702,-8.575944824,1.007366028,-3.784289398,9.583310852,0.74717634,1.338372145,13.62676006,2.726038052,1.951769012,2.322795276,13.66569513,14.84187252,-1581.670939,-1581.371237,-1581.643011,8.155311003,-0.759959979,4.457635491,3.697675512,1.533638654,0.652044077,51.4
00001918_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H](C(C)C)[C@@H]2C(C)C)c(C(C)C)c1,-124.9602509,83.23981476,-0.27859,0.05795,-7.580823926,1.57690063,-3.001961648,9.157724556,0.492031273,2.032391142,15.90219887,3.72115895,2.018874474,2.128847389,13.73280059,14.64792464,-1633.113224,-1632.85267,-1633.06225,7.090039116,-1.387073904,4.23855651,2.851482606,0.959165347,1.042573111,54
00001919_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)c(C(C)C)c1,-115.1679764,71.14199066,-0.30483,0.04811,-8.294851062,1.309140454,-3.492855304,9.603991516,0.635154569,1.574419912,14.40067584,3.007131814,1.9692801,2.575767883,13.68320621,15.09484513,-2071.393575,-2071.103769,-2071.355781,7.886026988,-1.028427652,4.45722732,3.428799668,1.318831902,0.758246747,49.2
00001920_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H](C)[C@@H]2C)c(C(C)C)c1,-123.5703125,80.82054901,-0.28757,0.05699,-7.825182298,1.550777686,-3.137202306,9.375959984,0.524854966,1.905288252,15.48547418,3.476800578,1.968210695,2.215097274,13.68213681,14.73417452,-1475.849882,-1475.579228,-1475.805406,7.364874256,-1.210254226,4.287564241,3.077310015,1.104337614,0.905520185,53.9
00001921_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H](CCO)[C@@H]2CCO)c(C(C)C)c1,-124.2056808,82.13547516,-0.28896,0.0539,-7.863006144,1.46669446,-3.198155842,9.329700604,0.548152681,1.82430924,15.21997311,3.438976732,2.003023769,2.11175853,13.71694988,14.63083578,-1704.928833,-1704.657139,-1704.887778,7.393174112,-1.117164027,4.255169069,3.138005042,1.157072197,0.864250306,47.4
00001922_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)c(C(C)C)c1,-125.8103714,83.6233902,-0.28823,0.04113,-7.843141822,1.119204882,-3.36196847,8.962346704,0.63057324,1.585858608,14.43817921,3.458841054,2.052500835,3.103973835,13.76642695,15.62305108,-1937.954879,-1937.68656,-1937.91435,7.301335637,-1.102850831,4.202093234,3.099242403,1.14291889,0.874952727,50.3
00001923_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H](Cl)[C@@H]2Cl)c(C(C)C)c1,-112.3783264,73.12443542,-0.30784,0.02137,-8.376757376,0.581507618,-3.897624879,8.958264994,0.84790301,1.179380175,13.10548255,2.9252255,1.945035893,2.002050372,13.65896201,14.52112762,-2316.430966,-2316.136096,-2316.422574,8.023825518,-0.228358069,4.126091793,3.897733725,1.841007053,0.543180972,50.1
00001924_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H](F)[C@@H]2F)c(C(C)C)c1,-114.7827301,72.81885529,-0.3101,0.04841,-8.43825514,1.317303874,-3.560475633,9.755559014,0.649731436,1.539097456,14.2848662,2.863727736,1.941043594,2.496029587,13.65496971,15.01510683,-1595.71987,-1595.423545,-1595.684249,8.063418105,-0.969297279,4.516357692,3.547060413,1.392896492,0.717928436,50
00001925_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(C(C)C)c1,-125.9573593,82.86561584,-0.28188,0.03509,-7.670349432,0.954848026,-3.357750703,8.625197458,0.653578648,1.530037744,14.25516266,3.631633444,2.030907132,2.331737184,13.74483325,14.85081443,-1859.29408,-1859.032049,-1859.268087,7.130230353,-0.70730592,3.918768137,3.211462217,1.315909644,0.759930596,54
00001926_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H]3CCCC[C@H]32)c(C(C)C)c1,-123.6598587,81.31928253,-0.28928,0.05744,-7.871713792,1.563022816,-3.154345488,9.434736608,0.527301178,1.896449394,15.45649475,3.430269084,1.984470746,2.235556056,13.69839686,14.7546333,-1553.270307,-1552.986295,-1553.219549,7.728364137,-1.381196241,4.554780189,3.173583948,1.10561154,0.904476811,47.6
00001927_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N(c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3ccccc32)c(C(C)C)c1,-124.8928833,76.70220947,-0.30478,0.03616,-8.293490492,0.983964224,-3.654763134,9.277454716,0.719879211,1.389121931,13.79315037,3.008492384,1.963225916,2.934273592,13.67715203,15.45335084,-1549.649647,-1549.366473,-1549.624929,7.705560984,-0.672611385,4.189086184,3.516474799,1.475929889,0.677538959,47
00001928_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)c(C(C)C)c1,-97.389328,30.21483421,-0.30042,0.04144,-8.174848788,1.127640416,-3.523604186,9.302489204,0.667336784,1.49849375,14.15174124,3.127134088,1.830105171,1.922057617,13.54403129,14.44113486,-1272.206628,-1271.915961,-1272.170681,7.909456004,-0.978168196,4.4438121,3.465643904,1.351394636,0.739976298,33.2
00001929_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=C2C#N)CO[C@H]2Cc4ccccc4[C@H]23)c(C(C)C)c1,-97.28633118,29.98470688,-0.31385,0.0256,-8.54029789,0.69661184,-3.921843025,9.23690973,0.832575675,1.20109202,13.17666788,2.761684986,1.840472533,2.691394223,13.55439865,15.21047147,-1364.448392,-1364.149265,-1364.419073,8.139664448,-0.797811037,4.468737742,3.670926706,1.507775087,0.663228892,41.1
00001930_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)c(C(C)C)c1,-97.91667175,29.25015068,-0.31081,0.03932,-8.457575234,1.069952248,-3.693811493,9.527527482,0.716043243,1.3965637,13.81754925,2.844407642,1.850839636,1.982113644,13.56476575,14.50119089,-1609.312497,-1609.012301,-1609.279072,8.168753434,-0.909541045,4.53914724,3.629606195,1.451158162,0.689104762,48.3
00001931_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=C2CCO)CO[C@H]2Cc4ccccc4[C@H]23)c(C(C)C)c1,-133.3819427,40.71887589,-0.29407,0.05321,-8.002056398,1.447918594,-3.277068902,9.449974992,0.568212117,1.759906152,15.00881854,3.299926478,1.870481717,1.998222559,13.58440783,14.5172998,-1426.074139,-1425.794916,-1426.02601,7.598048742,-1.309657471,4.453853106,3.144195636,1.109821761,0.901045587,45.1
00001932_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c(C(C)C)c1,-133.885437,45.06661224,-0.2943,0.04338,-8.00831502,1.180430532,-3.413942244,9.188745552,0.634199825,1.576790091,14.4084468,3.293667856,1.905730558,2.021104983,13.61965667,14.54018223,-1542.583281,-1542.305952,-1542.545987,7.546510351,-1.014821952,4.280666151,3.2658442,1.245803569,0.802694763,40.6
00001933_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)c(C(C)C)c1,-96.60018921,30.65927887,-0.30277,0.04931,-8.238795578,1.341794134,-3.448500722,9.580589712,0.62063806,1.611245046,14.52141221,3.063187298,1.829110859,1.945987207,13.54303697,14.46506445,-1731.81917,-1731.528503,-1731.775707,7.909456004,-1.182689078,4.546072541,3.363383463,1.244189156,0.803736309,43.6
00001934_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)c(C(C)C)c1,-96.66349792,30.60821152,-0.30359,0.05,-8.261108926,1.36057,-3.450269463,9.621678926,0.618621732,1.616496718,14.53863056,3.04087395,1.829016763,2.019657136,13.54294288,14.53873438,-1371.456559,-1371.16449,-1371.412121,7.947606387,-1.209220193,4.57841329,3.369193097,1.239672066,0.806664946,43.5
00001935_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c(C(C)C)c1,-134.4801636,43.35886765,-0.28749,0.0325,-7.823005386,0.8843705,-3.469317443,8.707375886,0.691147579,1.446868991,13.98248222,3.47897749,1.887937929,2.005355297,13.60186404,14.52443254,-1503.269595,-1502.996625,-1503.247136,7.427895858,-0.611140833,4.019518345,3.408377513,1.445078274,0.692004037,38.7
00001936_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3C(C)(C)C)c(C(C)C)c1,100.0643158,73.27575684,-0.30469,0.05856,-8.291041466,1.593499584,-3.348770941,9.88454105,0.567262899,1.762851056,15.01847382,3.01094141,1.819574806,2.823446603,13.53350092,15.34252385,-1101.134147,-1100.8404,-1101.081827,7.993267116,-1.423700448,4.708483782,3.284783334,1.145783022,0.872765594,40.5
00001937_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3C(C)C)c(C(C)C)c1,103.2037354,80.99082184,-0.30442,0.05863,-8.283694388,1.595404382,-3.344145003,9.87909877,0.566008401,1.766758228,15.03128403,3.018288488,1.799209304,2.623754323,13.51313542,15.14283157,-1061.816687,-1061.520409,-1061.769364,8.062139169,-1.287725082,4.674932126,3.387207044,1.227094987,0.814932838,33.9
00001938_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-129.8894196,41.15660477,-0.30195,0.03356,-8.21648223,0.913214584,-3.651633823,9.129696814,0.730277787,1.369341937,13.72829888,3.085500646,1.889635412,2.854967053,13.60356153,15.3740443,-1544.532744,-1544.243643,-1544.504761,7.866842951,-0.761456606,4.314149779,3.552693173,1.462817638,0.683612211,46.4
00001939_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,-162.1717377,-59.88675308,-0.314,-0.0122,-8.5443796,-0.33197908,-4.43817934,8.21240052,1.199249586,0.83385478,11.97262898,2.757603276,1.968358232,2.030367574,13.68228435,14.54944482,-2868.921655,-2868.621556,-2868.942997,8.166113929,0.580745699,3.792684115,4.373429814,2.521550405,0.396581404,73.2
00001940_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-132.8275757,44.330513,-0.30226,0.04097,-8.224917764,1.114851058,-3.555033353,9.339768822,0.676583242,1.478014733,14.08459791,3.077065112,1.894553943,2.719547881,13.60848006,15.23862513,-1520.514066,-1520.226594,-1520.480748,7.822515581,-0.906629425,4.364572503,3.457943078,1.36982148,0.730022134,55.4
00001941_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-131.7512665,68.75248718,-0.30451,0.03772,-8.286143414,1.026414008,-3.629864703,9.312557422,0.707427464,1.413572487,13.87331495,3.015839462,1.956799269,2.805933239,13.67072538,15.32501048,-1929.252769,-1928.964252,-1929.223227,7.850951494,-0.803879179,4.327415336,3.523536157,1.434494506,0.697109676,63.1
00001942_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.0349731,40.83509445,-0.29831,0.03988,-8.117432734,1.085190632,-3.516121051,9.202623366,0.671716464,1.488723374,14.11970769,3.184550142,1.886940045,2.646641175,13.60086616,15.16571842,-1445.277708,-1444.992711,-1445.243875,7.755167366,-0.920643296,4.337905331,3.417262035,1.346004456,0.742939591,46.7
00001943_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3C)c(C(C)C)c1,105.6044312,114.2565308,-0.30483,0.05993,-8.294851062,1.630779202,-3.33203593,9.925630264,0.559282541,1.788005035,15.10094467,3.007131814,1.755977442,1.896753132,13.46990356,14.41583038,-983.181678,-982.888082,-983.132842,7.989158194,-1.32889593,4.659027062,3.330131132,1.190138328,0.840238463,30.3
00001944_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)c(C(C)C)c1,-99.3841629,77.22969818,-0.30389,0.05813,-8.269272346,1.581798682,-3.343736832,9.851071028,0.567480225,1.762175943,15.01626037,3.03271053,1.84473896,2.312190896,13.55866507,14.83126814,-1178.549334,-1178.255173,-1178.5029,8.004532635,-1.263534148,4.634033392,3.370499244,1.225742695,0.815831907,32.8
00001945_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,133.9526978,57.70731735,-0.3067,0.05845,-8.34573638,1.59050633,-3.377615025,9.93624271,0.574074305,1.741934783,14.94989688,2.956246496,1.94462423,2.037415465,13.65855034,14.55649271,-1703.020145,-1702.726008,-1702.973819,8.003879562,-1.260595316,4.632237439,3.371642123,1.227049644,0.814962952,32.3
00001946_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)c(C(C)C)c1,-82.88387299,58.12085342,-0.30502,0.04752,-8.300021228,1.293085728,-3.50346775,9.593106956,0.639745097,1.56312257,14.36363591,3.001961648,1.836140252,1.96709576,13.55006637,14.48617301,-1289.454264,-1289.161477,-1289.410652,7.967144172,-1.186743577,4.576943874,3.390200297,1.25558215,0.796443307,34.8
00001947_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)c(C(C)C)c1,-80.33072662,59.95996857,-0.30642,0.04519,-8.338117188,1.229683166,-3.554217011,9.567800354,0.660154795,1.514796238,14.20519124,2.963865688,1.83048034,2.67558157,13.54440645,15.19465882,-1214.233204,-1213.937048,-1214.19011,8.058819378,-1.172648072,4.615733725,3.443085653,1.284177069,0.778708812,39.5
00001948_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)c(C(C)C)c1,-76.8230896,54.90254593,-0.30644,0.04427,-8.338661416,1.204648678,-3.567006369,9.543310094,0.666620612,1.500103629,14.15701946,2.96332146,1.808916883,2.739230251,13.522843,15.2583075,-1174.910711,-1174.615279,-1174.870989,8.039118325,-1.080891231,4.560004778,3.479113547,1.327216929,0.753456333,38.8
00001949_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3C(C)(C)C)c(C(C)C)c1,99.98324585,72.52866364,-0.30875,0.05758,-8.40151975,1.566832412,-3.417343669,9.968352162,0.585765709,1.70716719,14.83590644,2.900463126,1.827053943,2.640122402,13.54098006,15.15919965,-1176.350857,-1176.052739,-1176.305496,8.112208145,-1.234336315,4.67327223,3.438935915,1.265310434,0.790319888,40.8
00001950_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3C(C)C)c(C(C)C)c1,102.9518585,80.97283936,-0.3074,0.05752,-8.36478436,1.565199728,-3.399792316,9.929984088,0.582004346,1.718200228,14.87207981,2.937198516,1.807283186,1.912136818,13.5212093,14.43121406,-1137.030261,-1136.733187,-1136.984383,8.083799444,-1.248404609,4.666102026,3.417697417,1.251650261,0.798945226,42.7
00001951_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-129.8630066,39.95756149,-0.30142,0.03013,-8.202060188,0.819879482,-3.691090353,9.02193967,0.755056479,1.324404238,13.58096431,3.099922688,1.89461435,2.573936942,13.60854047,15.09301419,-1619.74622,-1619.459076,-1619.722485,7.813590242,-0.645862579,4.22972641,3.583863831,1.518310963,0.658626608,58.7
00001952_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,-162.057663,-59.78038025,-0.32233,-0.01167,-8.771050562,-0.317557038,-4.5443038,8.453493524,1.221429754,0.818712658,11.92298341,2.530932314,1.970051353,2.044073249,13.68397747,14.56315049,-2944.151975,-2943.84305,-2944.170926,8.406281745,0.515683241,3.945299252,4.460982493,2.5220349,0.396505219,51.2
00001953_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-132.6532135,42.46164703,-0.31635,0.04751,-8.60832639,1.292813614,-3.657756388,9.901140004,0.675638451,1.480081541,14.09137423,2.693656486,1.89903907,1.989995444,13.61296518,14.50907269,-1595.72979,-1595.425871,-1595.68882,8.270061477,-1.114851058,4.692456267,3.577605209,1.363812288,0.733238737,45.5
00001954_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-130.6316071,68.53303528,-0.30459,0.03502,-8.288320326,0.952943228,-3.667688549,9.241263554,0.727819265,1.373967478,13.74346436,3.01366255,1.962008676,2.684224026,13.67593479,15.20330127,-2004.457505,-2004.171055,-2004.432525,7.79470553,-0.679740772,4.237223151,3.557482379,1.493393247,0.669615992,75.1
00001955_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-127.9194336,40.99736786,-0.30698,0.03995,-8.353355572,1.08709543,-3.633130071,9.440451002,0.699099763,1.430411013,13.92852242,2.948627304,1.89366305,2.542548147,13.60758916,15.06162539,-1520.497508,-1520.202636,-1520.462268,8.023879941,-0.958929736,4.491404838,3.532475102,1.389140013,0.719869841,44.1
00001956_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3C)c(C(C)C)c1,105.6615829,113.6003876,-0.30875,0.05782,-8.40151975,1.573363148,-3.414078301,9.974882898,0.584264034,1.71155495,14.85029233,2.900463126,1.764742395,2.460348732,13.47866851,14.97942598,-1058.400945,-1058.100355,-1058.354619,8.179474726,-1.260595316,4.720035021,3.459439705,1.267757868,0.788794158,41.5
00001957_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)c(C(C)C)c1,-99.30883026,77.54618835,-0.3082,0.05817,-8.38655348,1.582887138,-3.401833171,9.969440618,0.580397104,1.722958287,14.88767977,2.915429396,1.85183078,2.588448298,13.56575689,15.10752554,-1253.774781,-1253.476701,-1253.728912,8.111174112,-1.248159707,4.679666909,3.431507203,1.258128186,0.794831569,36.5
00001958_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,134.1228027,57.52338409,-0.30923,0.05444,-8.414581222,1.481388616,-3.466596303,9.895969838,0.60718101,1.646955328,14.63849339,2.887401654,1.949607667,2.03541507,13.66353378,14.55449232,-1778.236634,-1777.939691,-1778.194223,8.08023475,-1.154062685,4.617148718,3.463086032,1.298741453,0.769976193,43.6
00001959_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)c(C(C)C)c1,-78.63878632,58.71176147,-0.30193,0.05283,-8.215938002,1.437578262,-3.38917987,9.653516264,0.594940739,1.680839679,14.749588,3.086044874,1.841200603,1.981049692,13.55512672,14.50012694,-1364.669236,-1364.367653,-1364.618029,8.206495646,-1.39341416,4.799954903,3.406540743,1.208815507,0.827256099,49
00001960_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)c(C(C)C)c1,-79.30973053,58.73661423,-0.3101,0.04572,-8.43825514,1.244105208,-3.597074966,9.682360348,0.668171182,1.496622463,14.14560597,2.863727736,1.836690725,2.514821266,13.55061684,15.03389851,-1289.452484,-1289.151689,-1289.409732,8.185053063,-1.163341773,4.674197418,3.510855645,1.318526611,0.758422311,40
00001961_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)c(C(C)C)c1,-76.49638367,55.75456238,-0.3088,0.04593,-8.40288032,1.249819602,-3.576530359,9.652699922,0.662590234,1.509228401,14.18693631,2.899102556,1.813967585,2.631442316,13.5278937,15.15051956,-1250.128942,-1249.83046,-1250.087736,8.122113095,-1.121272948,4.621693022,3.500420073,1.325590063,0.754381032,41.5
00001962_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)c(C(C)C)c1,-77.90406799,56.94955444,-0.30963,0.04555,-8.425465782,1.23947927,-3.592993256,9.664945052,0.667856903,1.497326741,14.14791504,2.876517094,1.824105036,1.931949972,13.53803115,14.45102722,-1288.248523,-1287.950771,-1288.208201,8.102248773,-1.097218071,4.599733422,3.502515351,1.33351356,0.749898636,40.4
00001963_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)c(C(C)C)c1,-82.51407623,60.20049286,-0.30353,0.04687,-8.259476242,1.275398318,-3.492038962,9.53487456,0.639459703,1.563820199,14.36592319,3.042506634,1.836388423,2.826176812,13.55031454,15.34525406,-1252.3468,-1252.054899,-1252.305658,7.943034871,-1.119531419,4.531283145,3.411751726,1.284409898,0.778567653,40.1
00001964_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3C(C)(C)C)c(C(C)C)c1,100.3111496,78.82158661,-0.30873,0.05749,-8.400975522,1.564383386,-3.418296068,9.965358908,0.586268298,1.705703692,14.83110816,2.901007354,1.80655614,1.938551093,13.52048225,14.45762834,-1137.030408,-1136.733656,-1136.984508,8.075037373,-1.24900326,4.662020316,3.413017056,1.249317317,0.800437156,43.2
00001965_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3C(C)C)c(C(C)C)c1,104.5350342,98.53858948,-0.30775,0.05808,-8.37430835,1.580438112,-3.396935119,9.954746462,0.57958122,1.725383717,14.89563188,2.927674526,1.785975344,1.934503039,13.49990146,14.45358028,-1097.708651,-1097.41227,-1097.662125,8.064941943,-1.266037596,4.66548977,3.399452174,1.238484666,0.807438338,35.1
00001966_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-120.0680161,34.06412125,-0.30794,0.02697,-8.379478516,0.733891458,-3.822793529,9.113369974,0.801775326,1.247232195,13.32794493,2.92250436,1.879298288,1.991120316,13.5932244,14.51019756,-1580.428347,-1580.132993,-1580.407537,8.036995836,-0.566269234,4.301632535,3.735363301,1.621819028,0.616591607,41.7
00001967_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,-162.2004089,-65.57138062,-0.32012,-0.01291,-8.710913368,-0.351299174,-4.531106271,8.359614194,1.227982749,0.814343687,11.90865912,2.591069508,1.956837227,2.013500218,13.67076334,14.53257746,-2904.814745,-2904.508361,-2904.83459,8.337137578,0.540010233,3.898563672,4.438573905,2.526691875,0.395774415,44.8
00001968_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-121.1891556,36.17472458,-0.3029,0.03208,-8.24233306,0.872941712,-3.684695674,9.115274772,0.744737956,1.342754175,13.64112716,3.059649816,1.883037606,1.969772554,13.59696372,14.4888498,-1556.40385,-1556.113713,-1556.377728,7.895033962,-0.710816191,4.302925076,3.592108885,1.499357532,0.66695233,49.9
00001969_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-136.0149841,64.73374176,-0.30842,0.03341,-8.392539988,0.909132874,-3.741703557,9.301672862,0.752571377,1.328777616,13.59530305,2.909442888,1.947952451,2.041551057,13.66187857,14.5606283,-1965.14532,-1964.850401,-1965.120369,8.025158877,-0.678951641,4.352055259,3.673103618,1.550036636,0.645146042,65.4
00001970_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-120.109314,35.47212982,-0.30442,0.03331,-8.283694388,0.906411734,-3.688641327,9.190106122,0.740256677,1.350882783,13.66777795,3.018288488,1.87700959,1.992060926,13.5909357,14.51113817,-1481.175497,-1480.882476,-1481.14797,7.973511639,-0.749048208,4.361279924,3.612231716,1.49591613,0.668486675,52.6
00001971_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3C)c(C(C)C)c1,100.9754105,130.7469025,-0.30848,0.0579,-8.394172672,1.57554006,-3.409316306,9.969712732,0.582937442,1.71544994,14.8630626,2.907810204,1.740490953,1.89490467,13.45441707,14.41398192,-1019.07582,-1018.778734,-1019.028868,8.08412598,-1.277629653,4.680877817,3.403248164,1.237171586,0.808295318,37.4
00001972_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)c(C(C)C)c1,94.96879578,73.15176392,-0.30712,0.05909,-8.357165168,1.607921626,-3.374621771,9.965086794,0.57139854,1.750091975,14.97664138,2.944817708,1.833365148,1.949908778,13.54729126,14.46898602,-1214.445744,-1214.150542,-1214.398391,8.032859703,-1.288541424,4.660700564,3.372159139,1.219930041,0.819719137,34.9
00001973_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,132.7710724,56.43603897,-0.30669,0.0587,-8.345464266,1.59730918,-3.374077543,9.942773446,0.572496162,1.746736602,14.96564032,2.95651861,1.934370784,2.029711371,13.6482969,14.54878862,-1738.917479,-1738.623636,-1738.871556,7.99587941,-1.249629122,4.622754266,3.373125144,1.23064872,0.812579564,51.6
00001974_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)c(C(C)C)c1,-76.34168243,56.29238129,-0.30681,0.0456,-8.348729634,1.24083984,-3.553944897,9.589569474,0.658555338,1.518475278,14.21725349,2.953253242,1.823851766,1.957935348,13.53777788,14.47701259,-1325.346405,-1325.051735,-1325.304471,8.018383238,-1.141082848,4.579733043,3.438650195,1.290939347,0.774629732,35.1
00001975_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)c(C(C)C)c1,-77.58914185,51.19948578,-0.30618,0.0368,-8.331586452,1.00137952,-3.665103466,9.332965972,0.719652437,1.389559666,13.79458554,2.970396424,1.819225235,1.930959764,13.53315135,14.45003701,-1250.125823,-1249.831764,-1250.091302,8.001757073,-0.939364739,4.470560906,3.531196167,1.394606474,0.717048155,30.2
00001976_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)c(C(C)C)c1,-69.57828522,49.97180176,-0.30683,0.0364,-8.349273862,0.99049496,-3.679389451,9.339768822,0.72474528,1.37979512,13.76257111,2.952709014,1.798311221,1.92334032,13.51223734,14.44241757,-1210.806153,-1210.511871,-1210.773982,8.007825215,-0.875417949,4.441621582,3.566203633,1.431662751,0.698488523,34.1
00001977_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)(C)C)c(C(C)C)c1,100.5698013,73.38113403,-0.31259,0.04762,-8.506011526,1.295806868,-3.605102329,9.801818394,0.662977127,1.508347662,14.18404868,2.79597135,1.827241667,1.935596087,13.54116778,14.45467333,-1193.365903,-1193.066029,-1193.327192,8.159991364,-1.053380505,4.606685934,3.553305429,1.37039725,0.729715416,40.4
00001978_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)C)c(C(C)C)c1,104.3933182,81.39849091,-0.31278,0.04705,-8.511181692,1.28029637,-3.615442661,9.791478062,0.667489911,1.498149985,14.15061416,2.790801184,1.806929868,1.919718546,13.52085598,14.43879579,-1154.044882,-1153.744706,-1154.006843,8.168209206,-1.035094445,4.601651825,3.566557381,1.382148415,0.723511303,41.8
00001979_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-130.9328766,42.03686905,-0.31584,0.02765,-8.594448576,0.75239521,-3.921026683,9.346843786,0.82244074,1.215893074,13.22519522,2.7075343,1.896035609,2.410609806,13.60996172,14.92968705,-1636.772443,-1636.469132,-1636.754128,8.253516945,-0.498376791,4.375946868,3.877570077,1.717976721,0.582080064,54.6
00001980_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,-161.5059662,-65.13027191,-0.32538,-0.01239,-8.854045332,-0.337149246,-4.595597289,8.516896086,1.239859817,0.806542793,11.8830828,2.447937544,1.975654445,2.025827338,13.68958056,14.54490458,-2961.156817,-2960.845009,-2961.177299,8.484732211,0.557343895,3.963694158,4.521038053,2.578375659,0.38784108,66.3
00001981_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-132.4911499,43.03443527,-0.30981,0.025,-8.430363834,0.680285,-3.875039417,9.110648834,0.824086778,1.21346444,13.2172326,2.871619042,1.903772942,2.673371274,13.61769906,15.19244852,-1612.739944,-1612.442638,-1612.722206,8.090112488,-0.482675813,4.286394151,3.803718338,1.687697478,0.592523253,38.2
00001982_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-131.9153137,68.09165192,-0.31056,0.03435,-8.450772384,0.93471159,-3.758030397,9.385483974,0.752374225,1.329125808,13.59644465,2.851210492,1.962370314,2.554578311,13.67629643,15.07365556,-2021.48133,-2021.18453,-2021.455268,8.07634352,-0.709183507,4.392763513,3.683580007,1.544444815,0.647481859,49.3
00001983_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.3615875,41.00965881,-0.31342,0.03821,-8.528596988,1.039747594,-3.744424697,9.568344582,0.732661548,1.364886696,13.71369174,2.773385888,1.894875465,2.460421166,13.60880158,14.97949841,-1537.511032,-1537.209458,-1537.48013,8.206250744,-0.840886683,4.523568713,3.68268203,1.499053933,0.667087406,53.8
00001984_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C)c(C(C)C)c1,105.9155807,114.807869,-0.31336,0.05189,-8.526964304,1.411999546,-3.557482379,9.93896385,0.636670033,1.570672324,14.38838884,2.775018572,1.765546012,1.895260426,13.47947213,14.41433767,-1075.412774,-1075.111481,-1075.365895,8.19860434,-1.275643221,4.73712378,3.46148056,1.264675383,0.790716743,33.3
00001985_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C2CCCCC2)c(C(C)C)c1,-99.03476715,77.03522491,-0.31331,0.05289,-8.525603734,1.439210946,-3.543196394,9.96481468,0.629928458,1.58748186,14.44350127,2.776379142,1.852872023,1.961152102,13.56679814,14.48022935,-1270.784791,-1270.483949,-1270.743266,8.186331999,-1.129953385,4.658142692,3.528189307,1.336167718,0.74840904,38.2
00001986_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,134.6897583,57.62333679,-0.31298,0.04747,-8.516623972,1.291725158,-3.612449407,9.80834913,0.665238897,1.503219376,14.16723487,2.785358904,1.949838203,2.035493877,13.66376432,14.55457112,-1795.253198,-1794.953137,-1795.214606,8.165079895,-1.050142349,4.607611122,3.557468773,1.373334656,0.728154638,33.1
00001987_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3COc2ccccc2)c(C(C)C)c1,-80.8201828,58.15838242,-0.31528,0.03696,-8.579210192,1.005733344,-3.786738424,9.584943536,0.748016294,1.336869273,13.62183269,2.722772684,1.845550696,1.942911172,13.55947681,14.46198842,-1381.673461,-1381.370912,-1381.638189,8.232781859,-0.959800501,4.59629118,3.636490679,1.43855817,0.695140468,34.3
00001988_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3Cc2ccccc2)c(C(C)C)c1,-80.3299408,59.45370102,-0.31351,0.03836,-8.531046014,1.043829304,-3.743608355,9.574875318,0.731842612,1.366414013,13.71869927,2.770936862,1.838941236,1.947878184,13.55286735,14.46695543,-1306.464536,-1306.163354,-1306.428551,8.195583875,-0.979202229,4.587393052,3.608190823,1.419002129,0.704720578,39.4
00001989_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3c2ccccc2)c(C(C)C)c1,-76.51817322,53.70975876,-0.31352,0.03501,-8.531318128,0.952671114,-3.789323507,9.483989242,0.757011226,1.320984374,13.56975181,2.770664748,1.819043805,1.92964547,13.53296992,14.44872272,-1267.144494,-1266.8433,-1267.114364,8.195910412,-0.819879482,4.507894947,3.688015465,1.508626335,0.662854662,42.9
00001990_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)(C)C)c(C(C)C)c1,-104.8523712,76.78033447,-0.3034,0.05758,-8.25593876,1.566832412,-3.344553174,9.822771172,0.569393084,1.756255966,14.99685089,3.046044116,1.874537312,2.850502119,13.58846343,15.36957936,-1219.086335,-1218.795399,-1219.041051,7.91677587,-1.232241038,4.574508454,3.342267416,1.220978341,0.819015348,38.2
00001991_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)C)c(C(C)C)c1,-100.8014603,77.66336823,-0.30396,0.05887,-8.271177144,1.601935118,-3.334621013,9.873112262,0.563130298,1.775787955,15.06088926,3.030805732,1.857081638,2.709742241,13.57100775,15.22881949,-1179.771998,-1179.477745,-1179.724931,8.007036084,-1.280758964,4.643897524,3.36313856,1.217802602,0.821151144,31
00001992_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-127.3493652,62.14782715,-0.30322,0.03284,-8.251040708,0.893622376,-3.678709166,9.144663084,0.739934375,1.351471203,13.66970716,3.050942168,1.937373508,2.886133161,13.65129962,15.40521041,-1662.491561,-1662.202476,-1662.460884,7.866407569,-0.834764118,4.350585843,3.515821726,1.420613551,0.703921203,37.7
00001993_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,-161.0131989,-55.8862114,-0.31997,-0.01003,-8.706831658,-0.272930342,-4.489881,8.433901316,1.195118999,0.836736761,11.98207796,2.595151218,2.004151906,2.079986489,13.71807802,14.59906373,-2986.885634,-2986.579081,-2986.903928,8.341736304,0.497805352,3.921965476,4.419770828,2.490380689,0.401545035,44.2
00001994_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-127.3843002,62.27008438,-0.29927,0.03464,-8.143555678,0.942602896,-3.600476391,9.086158574,0.713361435,1.401813934,13.83476288,3.158427198,1.942826061,2.996159316,13.65675218,15.51523656,-1638.462707,-1638.178744,-1638.434317,7.727030778,-0.772531646,4.249781212,3.477249566,1.422574945,0.702950663,42
00001995_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-126.2266159,76.03855896,-0.30176,0.04428,-8.211312064,1.204920792,-3.503195636,9.416232856,0.6516608,1.53454067,14.26992614,3.090670812,1.996924769,2.765357375,13.71085088,15.28443462,-2047.208107,-2046.923325,-2047.173401,7.749316915,-0.944398848,4.346857882,3.402459033,1.331620194,0.750964881,51.2
00001996_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-127.4486313,62.06505585,-0.30662,0.04066,-8.343559468,1.106415524,-3.618571972,9.449974992,0.692809406,1.443398418,13.97110345,2.958423408,1.93770349,2.75302847,13.65162961,15.27210572,-1563.237974,-1562.945463,-1563.20286,7.959633825,-0.9555011,4.457567462,3.502066363,1.375690768,0.726907546,38.2
00001997_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C)c(C(C)C)c1,100.590538,74.36050415,-0.30462,0.05896,-8.289136668,1.604384144,-3.342376262,9.893520812,0.564585616,1.771210552,15.0458816,3.012846208,1.819279005,2.758733781,13.53320512,15.27781103,-1101.130997,-1100.837152,-1101.083843,7.995933833,-1.283126356,4.639530094,3.356403739,1.214071881,0.823674459,37.3
00001998_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C2CCCCC2)c(C(C)C)c1,-105.2432022,76.66558838,-0.30406,0.05933,-8.273898284,1.614452362,-3.329722961,9.888350646,0.560611946,1.783765057,15.08704331,3.028084592,1.897467305,2.803550634,13.61139342,15.32262788,-1296.507425,-1296.217323,-1296.460811,7.894081563,-1.2684322,4.581256881,3.312824682,1.197794367,0.834867843,50
00001999_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,129.4736328,61.10548019,-0.30612,0.05814,-8.329953768,1.582070796,-3.373941486,9.912024564,0.574225834,1.741475113,14.94838979,2.972029108,1.986847395,2.605026962,13.70077351,15.12410421,-1820.97766,-1820.681787,-1820.932298,8.051118552,-1.234363527,4.64274104,3.408377513,1.251096838,0.799298639,38.5
00002000_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3COc2ccccc2)c(C(C)C)c1,-93.9093399,70.97818756,-0.30788,0.04414,-8.377845832,1.201111196,-3.588367318,9.578957028,0.672118059,1.487833851,14.11679127,2.924137044,1.890605929,1.982926399,13.60453204,14.50200365,-1407.397093,-1407.101051,-1407.354953,8.055717279,-1.146688396,4.601202837,3.454514441,1.296798951,0.771129557,38.7
00002001_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3Cc2ccccc2)c(C(C)C)c1,-91.81154633,70.71089172,-0.3061,0.0528,-8.32940954,1.43676192,-3.44632381,9.76617146,0.608075941,1.644531435,14.63054632,2.972573336,1.881176947,2.784675114,13.59510306,15.30375236,-1332.182607,-1331.887589,-1332.13884,8.027852805,-1.190961344,4.609407074,3.418445731,1.26760026,0.788892233,42.2
00002002_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3c2ccccc2)c(C(C)C)c1,-90.29259491,69.5794754,-0.30481,0.04479,-8.294306834,1.218798606,-3.537754114,9.51310544,0.657813805,1.520187008,14.22286564,3.007676042,1.867035436,2.749055379,13.58096155,15.26813262,-1292.863614,-1292.57044,-1292.82411,7.977674984,-1.074959146,4.526317065,3.451357919,1.315845898,0.759967411,32.9
00002003_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)(C)C)c(C(C)C)c1,101.1293869,72.21826935,-0.31166,0.05525,-8.480704924,1.50342985,-3.488637537,9.984134774,0.609496573,1.640698314,14.61797889,2.821277952,1.840073921,1.975965099,13.55400004,14.49504234,-1438.238704,-1437.939163,-1438.195611,8.150929967,-1.17262086,4.661775414,3.489154554,1.305747105,0.765845083,44.7
00002004_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)C)c(C(C)C)c1,104.867775,80.51013184,-0.31114,0.05438,-8.466554996,1.479755932,-3.493399532,9.946310928,0.613485763,1.630029678,14.58300027,2.83542788,1.820645767,1.940757969,13.53457188,14.45983521,-1398.919094,-1398.619801,-1398.87656,8.14418154,-1.157409688,4.650795614,3.493385926,1.312006186,0.762191528,46.6
00002005_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-130.2194824,42.80019379,-0.31057,0.0263,-8.451044498,0.71565982,-3.867692339,9.166704318,0.815944505,1.225573546,13.256934,2.850938378,1.90741734,2.64424979,13.62134345,15.16332704,-1881.639487,-1881.340914,-1881.615547,8.124589332,-0.651440916,4.388015124,3.736574208,1.590922822,0.628566003,42
00002006_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,-162.6171112,-59.60982513,-0.31616,-0.01944,-8.603156224,-0.528989616,-4.56607292,8.074166608,1.291094358,0.774536728,11.77814641,2.698826652,1.983539523,2.043162654,13.69746564,14.5622399,-3206.033105,-3205.73102,-3206.061729,8.220155769,0.778899114,3.720628328,4.499527441,2.720743032,0.367546655,67.7
00002007_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-131.3186951,43.6959877,-0.31451,0.03757,-8.558257414,1.022332298,-3.767962558,9.580589712,0.740953442,1.349612464,13.66361303,2.743725462,1.910518519,2.00439553,13.62444463,14.52347278,-1857.621796,-1857.320879,-1857.592721,8.188372854,-0.791171455,4.489772154,3.698600699,1.523423312,0.65641637,47.7
00002008_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-131.3024597,68.28723145,-0.30846,0.04,-8.393628444,1.088456,-3.652586222,9.482084444,0.70350492,1.421454168,13.89915615,2.908354432,1.970435587,2.517201602,13.6843617,15.03627885,-2266.352326,-2266.059909,-2266.313188,7.957075954,-1.064999773,4.511037864,3.44603809,1.31623574,0.759742324,61.9
00002009_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-130.1577148,43.34832382,-0.31233,0.03465,-8.498936562,0.94287501,-3.778030776,9.441811572,0.755867475,1.322983239,13.57630537,2.803046314,1.906251664,2.004040921,13.62017778,14.52311817,-1782.392948,-1782.09379,-1782.36528,8.140508001,-0.752885015,4.446696508,3.693811493,1.534199975,0.651805512,38.5
00002010_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C)c(C(C)C)c1,106.3448563,115.9451599,-0.31025,0.05429,-8.44233685,1.477306906,-3.482514972,9.919643756,0.611307766,1.635837225,14.60204113,2.859646026,1.778610256,1.90543536,13.49253637,14.42451261,-1320.286213,-1319.988222,-1320.242484,8.108752297,-1.189927311,4.649339804,3.459412493,1.287014426,0.776992068,30.3
00002011_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)c(C(C)C)c1,-99.11637115,76.40955353,-0.31086,0.05472,-8.458935804,1.489007808,-3.484963998,9.947943612,0.610426363,1.638199235,14.60978531,2.843047072,1.864235632,1.970503786,13.57816175,14.48958103,-1515.660073,-1515.361586,-1515.617665,8.122249152,-1.153981051,4.638115102,3.48413405,1.308633983,0.76415561,49.7
00002012_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,134.662262,58.26629257,-0.31218,0.0545,-8.494854852,1.4830213,-3.505916776,9.977876152,0.615935308,1.623547128,14.56174632,2.807128024,1.960148042,2.048242676,13.67407416,14.56731992,-2040.125528,-2039.826172,-2040.082985,8.145895858,-1.15765459,4.651775224,3.494120634,1.312281701,0.762031505,40.3
00002013_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)c(C(C)C)c1,-80.90946198,55.89234161,-0.30976,0.04231,-8.429003264,1.151314334,-3.638844465,9.580317598,0.691062113,1.44704793,13.98306889,2.872979612,1.85649402,1.93730548,13.57042014,14.45638273,-1626.550007,-1626.243397,-1626.509901,8.343287354,-1.091340408,4.717313881,3.625973473,1.393556159,0.717588591,37.9
00002014_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)c(C(C)C)c1,-80.86713409,55.86535645,-0.31078,0.04134,-8.456758892,1.124919276,-3.665919808,9.581678168,0.701284671,1.425954454,13.91391097,2.845223984,1.846354654,1.954111947,13.56028077,14.47318919,-1551.335,-1551.036859,-1551.288549,8.112834007,-1.263996741,4.688415374,3.424418633,1.250597701,0.799617654,34
00002015_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)c(C(C)C)c1,-78.89137268,55.00137711,-0.31031,0.03944,-8.443969534,1.073217616,-3.685375959,9.51718715,0.713550955,1.401441611,13.83354217,2.858013342,1.83125929,1.935908826,13.5451854,14.45498607,-1512.014831,-1511.71669,-1511.980104,8.112834007,-0.944970288,4.528902148,3.58393186,1.418066361,0.705185616,36.7
00002016_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(C)(C)C)c(C(C)C)c1,97.93115997,70.93591309,-0.30442,0.05887,-8.283694388,1.601935118,-3.340879635,9.885629506,0.564530399,1.771383794,15.0464496,3.018288488,1.838475069,2.840652852,13.55240118,15.3597301,-1140.452758,-1140.160056,-1140.405961,7.964831203,-1.273411886,4.619121544,3.345709658,1.211677698,0.825301977,40.2
00002017_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(C)C)c(C(C)C)c1,100.6044693,74.36579895,-0.30358,0.05809,-8.260836812,1.580710226,-3.340063293,9.841547038,0.566781968,1.764346885,15.02337811,3.041146064,1.81893848,2.786801052,13.53286459,15.3058783,-1101.131566,-1100.838317,-1101.085192,7.979715839,-1.261901464,4.620808651,3.358907188,1.220809857,0.81912838,36.7
00002018_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-129.3088226,44.31848907,-0.30296,0.03225,-8.243965744,0.87756765,-3.683199047,9.121533394,0.743622516,1.344768318,13.64773081,3.058017132,1.906194049,2.84801136,13.62012016,15.36708861,-1583.854872,-1583.564496,-1583.824535,7.901537486,-0.825512242,4.363524864,3.538012622,1.434337343,0.69718606,34.9
00002020_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-127.5472565,44.59216309,-0.30525,0.04353,-8.30627985,1.184512242,-3.560883804,9.490792092,0.668010285,1.496982939,14.14678784,2.995703026,1.908734076,2.530151831,13.62266019,15.04922908,-1559.828921,-1559.537756,-1559.791111,7.923007281,-1.028863034,4.475935158,3.447072124,1.327354598,0.753378187,56.6
00002021_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-131.3186188,69.14570618,-0.30107,0.04587,-8.192536198,1.248186918,-3.47217464,9.440723116,0.638510238,1.5661456,14.37354734,3.109446678,1.969144492,2.712450637,13.68307061,15.23152788,-1968.562691,-1968.278092,-1968.527296,7.744337229,-0.963147503,4.353742366,3.390594863,1.320258821,0.757427244,61.9
00002022_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.2473755,44.70185471,-0.29972,0.03913,-8.155800808,1.064782082,-3.545509363,9.22058289,0.681661712,1.467003327,14.04849547,3.146182068,1.903750395,2.720215512,13.61767651,15.23929276,-1484.601142,-1484.315559,-1484.56825,7.771113246,-0.895037369,4.333075308,3.438037939,1.363939469,0.733170366,52.1
00002023_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C)c(C(C)C)c1,105.4723511,99.15499115,-0.30382,0.0585,-8.267367548,1.5918669,-3.337750324,9.859234448,0.56498186,1.769968333,15.04180881,3.034615328,1.777677593,1.907308528,13.49160371,14.42638577,-1022.497904,-1022.205272,-1022.450732,7.962926405,-1.283616161,4.623271283,3.339655122,1.20621262,0.829041235,32.3
00002024_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C2CCCCC2)c(C(C)C)c1,-101.456749,77.69869232,-0.30466,0.0599,-8.290225124,1.62996286,-3.330131132,9.920187984,0.558949759,1.789069563,15.10443488,3.011757752,1.863602122,2.807545549,13.57752824,15.3266228,-1217.87115,-1217.578089,-1217.823256,7.974600095,-1.303262792,4.638931443,3.335668652,1.19927245,0.833838883,35.5
00002025_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,132.1057434,59.21902847,-0.30742,0.05893,-8.365328588,1.603567802,-3.380880393,9.96889639,0.573300784,1.744285073,14.95760264,2.936654288,1.959709548,2.68446552,13.67363566,15.20354277,-1742.342563,-1742.045788,-1742.296196,8.075663235,-1.261710984,4.668687109,3.406976126,1.243121037,0.804426898,39.6
00002026_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3COc2ccccc2)c(C(C)C)c1,-85.98906708,64.93264008,-0.30376,0.05058,-8.265734864,1.376352612,-3.444691126,9.642087476,0.615317844,1.625176337,14.56708791,3.036248012,1.854335761,1.959694131,13.56826188,14.47877138,-1328.76744,-1328.465853,-1328.718107,8.206604492,-1.342419996,4.774512244,3.432092248,1.233556078,0.810664402,33.2
00002027_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3Cc2ccccc2)c(C(C)C)c1,-87.42958069,66.34400177,-0.30572,0.05057,-8.319069208,1.376080498,-3.471494355,9.695149706,0.621510416,1.608983493,14.51399739,2.982913668,1.84672091,2.590451631,13.56064703,15.10952888,-1253.554493,-1253.259297,-1253.50898,8.032696434,-1.238472448,4.635584441,3.397111993,1.244758891,0.803368433,35.6
00002028_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3c2ccccc2)c(C(C)C)c1,-81.83341217,59.3978653,-0.30508,0.04273,-8.301653912,1.162743122,-3.569455395,9.464397034,0.673102141,1.485658623,14.10965948,3.000328964,1.830326626,2.673759852,13.54425274,15.1928371,-1214.232879,-1213.937213,-1214.194212,8.045485792,-1.052183204,4.548834498,3.496651294,1.343923403,0.744090026,31.4
00002029_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)(C)C)c(C(C)C)c1,-100.7941132,77.65970612,-0.30482,0.05698,-8.294578948,1.550505572,-3.372036688,9.84508452,0.577477593,1.73166892,14.91623881,3.007403928,1.862994529,2.83876969,13.57692064,15.35784694,-1254.992752,-1254.69873,-1254.947549,8.000750251,-1.230036914,4.615393583,3.385356668,1.241566896,0.805433846,40.3
00002030_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)C)c(C(C)C)c1,98.04963684,71.07014465,-0.30743,0.05638,-8.365600702,1.534178732,-3.415710985,9.899779434,0.58925967,1.697044699,14.80271843,2.936382174,1.844916467,2.697010467,13.55884258,15.21608771,-1215.674542,-1215.377629,-1215.630058,8.079418408,-1.210471918,4.644945163,3.434473245,1.269725052,0.78757208,39.1
00002031_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.7375183,45.01201248,-0.30207,0.03422,-8.219747598,0.931174108,-3.644286745,9.150921706,0.725655093,1.378065158,13.75689918,3.082235278,1.927135262,2.009673068,13.64106138,14.52875031,-1698.395186,-1698.104341,-1698.367395,7.914299633,-0.756232017,4.335265825,3.579033808,1.477358427,0.67688381,48.6
00002032_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,-161.3553162,-57.91930008,-0.3124,-0.00467,-8.50084136,-0.127077238,-4.313959299,8.373764122,1.111223374,0.899909077,12.18919728,2.801141516,1.995003315,2.058761881,13.70892943,14.57783913,-3022.784037,-3022.486421,-3022.796729,8.098548022,0.345367089,3.876590467,4.221957556,2.299046772,0.434962878,67.8
00002033_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-127.1954956,63.13002396,-0.31161,0.04686,-8.479344354,1.275126204,-3.602109075,9.754470558,0.665089392,1.503557284,14.16834275,2.822638522,1.930805224,2.028443267,13.64473134,14.54752051,-1674.376295,-1674.078092,-1674.337781,8.114521114,-1.04801986,4.581270487,3.533250627,1.362488859,0.733950956,43.1
00002034_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.5524445,73.00952148,-0.28974,0.03721,-7.884231036,1.012536194,-3.435847421,8.89676723,0.663445901,1.507281903,14.18055444,3.41775184,1.98753133,2.978497089,13.70145745,15.49757434,-2083.101731,-2082.828246,-2083.073836,7.441909729,-0.759062003,4.100485866,3.341423863,1.361437863,0.734517547,51.6
00002035_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-127.2572708,62.77935028,-0.30958,0.03383,-8.424105212,0.920561662,-3.751771775,9.344666874,0.753145706,1.327764326,13.59198084,2.877877664,1.928676961,2.694343763,13.64260308,15.21342101,-1599.144651,-1598.848606,-1599.118453,8.055798913,-0.712884257,4.384341585,3.671457328,1.537243238,0.65051514,38.9
00002036_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C)c(C(C)C)c1,102.9516373,82.37149811,-0.30335,0.0615,-8.25457819,1.6735011,-3.290538545,9.92807929,0.545304061,1.833839267,15.25121865,3.047404686,1.806079038,2.682942352,13.52000515,15.2020196,-1137.040801,-1136.746579,-1136.991219,8.006192531,-1.349195635,4.677694083,3.328498448,1.184226856,0.8444328,33.3
00002037_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C2CCCCC2)c(C(C)C)c1,-103.0827713,77.87498474,-0.30587,0.05894,-8.323150918,1.603839916,-3.359655501,9.926990834,0.568514934,1.758968744,15.00574511,2.978831958,1.886600607,2.770901317,13.60052672,15.28997856,-1332.414325,-1332.120761,-1332.367952,7.98828743,-1.261874252,4.625080841,3.363206589,1.222806579,0.817790824,41.3
00002038_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,131.1590118,60.1383667,-0.30695,0.05714,-8.35253923,1.554859396,-3.398839917,9.907398626,0.583004339,1.715253099,14.86241723,2.949443646,1.977529336,2.069849065,13.69145545,14.58892631,-1856.878722,-1856.584949,-1856.834178,7.993974612,-1.212104602,4.603039607,3.390935005,1.249005135,0.800637221,33.7
00002039_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3COc2ccccc2)c(C(C)C)c1,-88.64740753,68.18357849,-0.30482,0.04973,-8.294578948,1.353222922,-3.470678013,9.64780187,0.624266855,1.601879054,14.49070449,3.007403928,1.878221144,1.975569945,13.59214726,14.49464719,-1443.303322,-1443.001006,-1443.255067,8.226441602,-1.313086107,4.769763855,3.456677748,1.25253801,0.798378965,35.2
00002040_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3Cc2ccccc2)c(C(C)C)c1,-88.90635681,68.58553314,-0.30777,0.04311,-8.374852578,1.173083454,-3.600884562,9.547936032,0.67901427,1.472723099,14.06724854,2.927130298,1.873657241,2.685890288,13.58758336,15.20496753,-1368.087197,-1367.790559,-1368.046667,8.071935273,-1.102878042,4.587406658,3.484528616,1.323399099,0.755629954,37
00002041_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3c2ccccc2)c(C(C)C)c1,-87.49240875,66.48921967,-0.30579,0.04036,-8.320974006,1.098252104,-3.611360951,9.41922611,0.69230358,1.444453024,13.97456113,2.98100887,1.85573494,1.959411723,13.56966105,14.47848897,-1328.770841,-1328.478274,-1328.734764,7.961157664,-0.981705678,4.471431671,3.489725993,1.361777212,0.734334509,31.4
00002042_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)(C)C)c(C(C)C)c1,-107.4226074,76.081604,-0.30327,0.05305,-8.252401278,1.44356477,-3.404418254,9.695966048,0.597674517,1.673151476,14.72438114,3.049581598,1.898682662,2.733485488,13.61260878,15.25256273,-1371.501159,-1371.210509,-1371.452994,7.90899341,-1.310637081,4.609815245,3.299178164,1.180587071,0.847036211,42.4
00002043_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)C)c(C(C)C)c1,-91.83771515,70.80502319,-0.30465,0.04207,-8.28995301,1.144783598,-3.572584706,9.434736608,0.676402639,1.478409371,14.08589178,3.012029866,1.884658015,1.978003079,13.59858413,14.49708032,-1332.185628,-1331.891676,-1332.146954,7.998845453,-1.052373684,4.525609568,3.473235885,1.332789244,0.750306175,45.8
00002044_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.545578,58.72581482,-0.30402,0.0323,-8.272809828,0.87892822,-3.696940804,9.151738048,0.746709053,1.33920969,13.62950607,3.029173048,1.955744341,2.862201565,13.66967046,15.38127881,-1814.907848,-1814.618694,-1814.883191,7.868285156,-0.67095149,4.269618323,3.598666833,1.51657619,0.659379995,41.4
00002045_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,-160.9346313,-55.94045639,-0.31968,-0.00962,-8.698940352,-0.261773668,-4.48035701,8.437166684,1.189593598,0.84062322,11.99482026,2.603042524,2.021313165,2.094975826,13.73523928,14.61405307,-3139.301172,-3138.995081,-3139.319768,8.329164637,0.506023194,3.911570722,4.417593916,2.494539585,0.400875579,43.8
00002046_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.3006897,57.27425766,-0.30613,0.04353,-8.330225882,1.184512242,-3.57285682,9.514738124,0.670817509,1.490718394,14.12624865,2.971756994,1.959425709,2.533972195,13.67335182,15.05304944,-1790.880359,-1790.589726,-1790.843026,7.908530816,-1.015883196,4.462207006,3.44632381,1.330860243,0.751393698,59.9
00002047_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-126.6216278,75.4801178,-0.30766,0.04266,-8.371859324,1.160838324,-3.6055105,9.532697648,0.681848226,1.466602041,14.04717979,2.930123552,2.013494653,2.707774771,13.72742077,15.22685202,-2199.61592,-2199.326023,-2199.581662,7.888503226,-0.932208141,4.410355684,3.478147542,1.371489194,0.729134436,52.5
00002048_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.7049561,59.42794418,-0.29869,0.04412,-8.127773066,1.200566968,-3.463603049,9.328340034,0.643016123,1.555170959,14.33756544,3.17420981,1.955916333,2.707734683,13.66984245,15.22681193,-1715.646348,-1715.363754,-1715.609268,7.689778372,-1.008998712,4.349388542,3.34038983,1.282732516,0.779585757,60.6
00002049_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C)c(C(C)C)c1,-86.25807953,65.20695496,-0.30566,0.04168,-8.317436524,1.134171152,-3.591632686,9.451607676,0.682414346,1.465385371,14.04319077,2.984546352,1.849493597,1.922049662,13.56341971,14.44112691,-1253.551684,-1253.229671,-1253.512994,8.762424548,-1.052809066,4.907616807,3.854807741,1.513926546,0.660534028,39.3
00002050_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)c(C(C)C)c1,-107.9814835,77.02248383,-0.30437,0.0438,-8.282333818,1.19185932,-3.545237249,9.474193138,0.6633128,1.507584356,14.18154607,3.019649058,1.92196779,2.041732005,13.6358939,14.56080925,-1448.931045,-1448.63812,-1448.890454,7.970899345,-1.104537937,4.537718641,3.433180704,1.298750614,0.769970762,44.5
00002051_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,129.0683136,62.04728317,-0.30537,0.04941,-8.309545218,1.344515274,-3.482514972,9.654060492,0.628124847,1.59204019,14.45844639,2.992437658,2.005104454,2.732527807,13.71903057,15.25160505,-1973.395346,-1973.100735,-1973.351928,8.016777765,-1.181464565,4.599121165,3.4176566,1.269848762,0.787495354,31.6
00002052_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)c(C(C)C)c1,-126.5685654,44.3870697,-0.3051,0.04794,-8.30219814,1.304514516,-3.498841812,9.606712656,0.637153127,1.569481428,14.38448432,2.999784736,1.910294417,2.001881938,13.62422053,14.52095918,-1559.819223,-1559.516048,-1559.776844,8.249816195,-1.153191921,4.701504058,3.548312137,1.338988425,0.746832446,36.8
00002053_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)c(C(C)C)c1,-126.4167862,44.50559998,-0.30546,0.04484,-8.311994244,1.220159176,-3.545917534,9.53215342,0.659532563,1.516225363,14.20987683,2.989988632,1.90491531,2.72677821,13.61884142,15.24585546,-1484.603004,-1484.309726,-1484.556486,7.980504969,-1.265819905,4.623162437,3.357342532,1.219051789,0.820309694,39.6
00002054_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)c(C(C)C)c1,-118.0453339,38.30566406,-0.30503,0.04095,-8.300293342,1.11430683,-3.592993256,9.414600172,0.685615974,1.458542446,14.02075528,3.001689534,1.89036086,1.953689303,13.60428697,14.47276655,-1445.282291,-1444.960594,-1445.24498,8.753825746,-1.015284545,4.884555146,3.8692706,1.532509567,0.652524475,42.5
00002055_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)(C)C)c(C(C)C)c1,100.7259598,73.84468079,-0.31078,0.03467,-8.456758892,0.943419238,-3.756669827,9.40017813,0.750654296,1.332171155,13.60642924,2.845223984,1.821578409,1.947638476,13.53550452,14.46671572,-1560.739777,-1560.440194,-1560.713841,8.152072846,-0.70575487,4.428913858,3.723158988,1.564933671,0.639004718,45.1
00002056_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)C)c(C(C)C)c1,103.973175,81.76519775,-0.31095,0.0347,-8.46138483,0.94423558,-3.758574625,9.40562041,0.750980935,1.331591727,13.60452951,2.840598046,1.80147548,1.942813724,13.51540159,14.46189097,-1521.421591,-1521.121873,-1521.395171,8.155746385,-0.718925188,4.437335787,3.718410599,1.557981866,0.641855994,44.7
00002057_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-130.338623,41.01474762,-0.30814,0.02803,-8.384920796,0.762735542,-3.811092627,9.147656338,0.793887881,1.259623713,13.36857226,2.91706208,1.890360349,1.977932416,13.60428646,14.49700966,-2004.13448,-2003.83795,-2004.109769,8.068996442,-0.672420905,4.370708674,3.698287768,1.564658439,0.639117123,40.2
00002058_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,-161.8020172,-65.38564301,-0.32271,-0.01198,-8.781390894,-0.325992572,-4.553691733,8.455398322,1.226205296,0.815524124,11.91252935,2.520591982,1.966887649,2.034861494,13.68081376,14.55393874,-3328.533658,-3328.224537,-3328.553496,8.411615179,0.539819753,3.935897713,4.475717466,2.54478753,0.392960115,44.9
00002059_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-132.8110046,44.14727402,-0.30861,0.0348,-8.397710154,0.94695672,-3.725376717,9.344666874,0.742585684,1.346645945,13.65388688,2.904272722,1.893910435,2.57812505,13.60783655,15.0972023,-1980.11694,-1979.822821,-1980.090346,8.003389757,-0.723659972,4.363524864,3.639864892,1.518109424,0.658714045,53.8
00002060_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-132.4279022,68.29296875,-0.307,0.03654,-8.3538998,0.994304556,-3.679797622,9.348204356,0.724251954,1.38073497,13.76565254,2.948083076,1.956402474,2.069560268,13.67032859,14.58863751,-2388.857804,-2388.559435,-2388.830505,8.119038207,-0.742844009,4.430941108,3.688097099,1.53489517,0.651510292,47.8
00002061_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-118.429306,37.34433746,-0.30377,0.03303,-8.266006978,0.898792542,-3.683607218,9.16479952,0.740275993,1.350847534,13.66766238,3.035975898,1.888927014,2.512380282,13.60285313,15.03145753,-1904.885209,-1904.595043,-1904.853784,7.895823092,-0.855118245,4.375470669,3.520352424,1.416176924,0.706126461,54.6
00002062_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C)c(C(C)C)c1,105.5701294,114.9793701,-0.30961,0.04296,-8.424921554,1.169001744,-3.627959905,9.593923298,0.685959886,1.457811192,14.01835776,2.877061322,1.755812432,1.889585509,13.46973855,14.40866276,-1442.787071,-1442.489459,-1442.751363,8.098439177,-0.971664671,4.535051924,3.563387253,1.399954061,0.714309153,30.4
00002063_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)c(C(C)C)c1,95.36365509,70.45648193,-0.31005,0.03467,-8.43689457,0.943419238,-3.746737666,9.380313808,0.748271509,1.336413304,13.62033773,2.865088306,1.847050993,1.953487363,13.56097711,14.47256461,-1638.158225,-1637.85987,-1638.132289,8.118657247,-0.70575487,4.412206059,3.706451188,1.556792705,0.642346278,45.9
00002064_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,131.690918,57.1228981,-0.3085,0.05035,-8.3947169,1.37009399,-3.512311455,9.76481089,0.631672845,1.583097971,14.42912807,2.907265976,1.943350543,2.044761155,13.65727666,14.5638384,-2162.632992,-2162.337391,-2162.593066,8.043717051,-1.086442356,4.565079704,3.478637347,1.325378589,0.754501399,38.4
00002065_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)c(C(C)C)c1,-78.54385376,57.95714188,-0.31343,0.03159,-8.528869102,0.859608126,-3.834630488,9.388477228,0.783108412,1.276962404,13.4254196,2.773113774,1.835383141,1.947129659,13.54930926,14.4662069,-1749.052668,-1748.75179,-1749.029318,8.187311609,-0.63538619,4.4113489,3.77596271,1.616047008,0.618793881,35.6
00002066_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)c(C(C)C)c1,-82.25868988,58.75743484,-0.31166,0.03493,-8.480704924,0.950494202,-3.765105361,9.431199126,0.751549097,1.330585059,13.60122901,2.821277952,1.828346152,1.940269467,13.54227227,14.45934671,-1673.843662,-1673.544802,-1673.817748,8.132399004,-0.70515622,4.418777612,3.713621392,1.560497615,0.64082123,36
00002067_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)c(C(C)C)c1,-76.14834595,53.03058624,-0.31093,0.03311,-8.460840602,0.900969454,-3.779935574,9.361810056,0.763095644,1.310451721,13.53521903,2.841142274,1.808818714,1.925639159,13.52274483,14.4447164,-1634.520271,-1634.221343,-1634.496353,8.134249379,-0.650842265,4.392545822,3.741703557,1.593648203,0.62749106,39
00002068_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)(C)C)c(C(C)C)c1,100.6879196,73.43362427,-0.31072,0.05198,-8.455126208,1.414448572,-3.520338818,9.86957478,0.627827727,1.592793624,14.46091663,2.846856668,1.818362865,2.554405335,13.53228898,15.07348258,-1200.385029,-1200.084125,-1200.340671,8.188019106,-1.207043281,4.697531193,3.490487912,1.296798825,0.771129631,44
00002069_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)C)c(C(C)C)c1,103.9876099,80.90856171,-0.31116,0.05298,-8.467099224,1.441659972,-3.512719626,9.908759196,0.622640985,1.606061959,14.50441873,2.834883652,1.798572077,1.924005766,13.51249819,14.44308301,-1161.066474,-1160.767085,-1161.022155,8.146793835,-1.205982037,4.676387936,3.470405899,1.287715783,0.776568877,39.6
00002070_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-130.4016571,41.06583023,-0.3083,0.02849,-8.38927462,0.775252786,-3.807010917,9.164527406,0.790729924,1.264654302,13.38506575,2.912708256,1.890579935,2.677078236,13.60450605,15.19615548,-1643.776463,-1643.480607,-1643.750464,8.050655958,-0.707469189,4.379062573,3.671593385,1.539210477,0.649683727,40.1
00002071_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,-161.7681274,-64.94408417,-0.3219,-0.01489,-8.75934966,-0.405177746,-4.582263703,8.354171914,1.256685932,0.795743769,11.84767668,2.542633216,1.968458847,2.042180037,13.68238496,14.56125728,-2968.175531,-2967.866912,-2968.198201,8.397955057,0.616882438,3.890536309,4.507418747,2.611056953,0.382986667,46.1
00002072_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-119.5322952,35.59433365,-0.31243,0.0398,-8.501657702,1.08301372,-3.709321991,9.584671422,0.717764284,1.393215047,13.80657022,2.800325174,1.893384559,2.292361333,13.60731067,14.81143858,-1619.759624,-1619.458554,-1619.725196,8.192536198,-0.936834079,4.564685139,3.627851059,1.441644156,0.693652449,51.4
00002073_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-132.2048798,68.72496796,-0.30911,0.03759,-8.411315854,1.022876526,-3.694219664,9.43419238,0.72328708,1.382576887,13.77169152,2.890667022,1.956093219,2.463594064,13.67001933,14.98267131,-2028.499749,-2028.203543,-2028.469477,8.060179948,-0.823743501,4.441961725,3.618218224,1.473617281,0.678602248,54.3
00002074_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-127.2816162,40.4540596,-0.3115,0.03933,-8.4763511,1.070224362,-3.703063369,9.546575462,0.718198812,1.392372116,13.80380655,2.825631776,1.888235063,1.984465005,13.60216118,14.50354225,-1544.533209,-1544.2348,-1544.498511,8.120126663,-0.944181157,4.53215391,3.587972753,1.420246171,0.704103289,35.6
00002075_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C)c(C(C)C)c1,105.7118988,115.1380463,-0.30994,0.05245,-8.433901316,1.42723793,-3.503331693,9.861139246,0.622308064,1.606921166,14.50723576,2.86808156,1.757466281,1.891163563,13.4713924,14.41024081,-1082.4295,-1082.131284,-1082.385102,8.114874862,-1.208131737,4.6615033,3.453371563,1.27917695,0.781752673,30.6
00002076_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)c(C(C)C)c1,95.36092377,70.43941498,-0.30984,0.0535,-8.431180176,1.4558099,-3.487685138,9.886990076,0.615149177,1.625621942,14.56854889,2.8708027,1.843639617,2.606962006,13.55756573,15.12603925,-1277.80055,-1277.501585,-1277.754654,8.135256201,-1.248894414,4.692075308,3.443180893,1.263352982,0.791544417,45.7
00002077_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,133.0898438,57.64456558,-0.3112,0.05166,-8.46818768,1.405740924,-3.531223378,9.873928604,0.631437549,1.583687892,14.43106221,2.833795196,1.943837199,2.042970613,13.65776331,14.56204786,-1802.268876,-1801.970086,-1802.223902,8.130494206,-1.223805504,4.677149855,3.453344351,1.274877605,0.784389024,38.9
00002078_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)c(C(C)C)c1,-78.29008484,57.85365677,-0.31065,0.04594,-8.45322141,1.250091716,-3.601564847,9.703313126,0.668393835,1.496123913,14.1439714,2.848761466,1.83738707,1.936464423,13.55131318,14.45554167,-1388.692943,-1388.383369,-1388.647223,8.423941944,-1.244105208,4.834023576,3.589918368,1.333000728,0.750187137,32.8
00002079_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)c(C(C)C)c1,-79.84216309,59.47079086,-0.31075,0.03936,-8.45594255,1.071040704,-3.692450923,9.526983254,0.715556722,1.39751325,13.82066248,2.846040326,1.832250043,1.946663259,13.54617616,14.4657405,-1313.480105,-1313.181831,-1313.443296,8.116453124,-1.001624423,4.559038773,3.55741435,1.387923803,0.720500649,33.7
00002080_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)c(C(C)C)c1,-76.21868896,53.0797348,-0.31081,0.04032,-8.457575234,1.097163648,-3.680205793,9.554738882,0.708753784,1.410927211,13.86464204,2.844407642,1.806773367,2.4415996,13.52069948,14.96067685,-1274.162608,-1273.86119,-1274.121623,8.202005765,-1.115259229,4.658632497,3.543373268,1.347551468,0.742086684,38.8
00002081_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)(C)C)c(C(C)C)c1,-94.02028656,71.00993347,-0.30541,0.04487,-8.310633674,1.220975518,-3.544829078,9.531609192,0.659165359,1.517070013,14.21264613,2.991349202,1.88314718,2.820240671,13.59707329,15.33931792,-1332.185579,-1331.892618,-1332.146434,7.971878955,-1.065190253,4.518534604,3.453344351,1.319629952,0.757788195,40.1
00002082_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)C)c(C(C)C)c1,-90.05841827,69.60076141,-0.30475,0.04572,-8.29267415,1.244105208,-3.524284471,9.536779358,0.651193687,1.535641422,14.27353511,3.009308726,1.866635265,1.969454339,13.58056138,14.48853158,-1292.868921,-1292.576841,-1292.828354,7.947905712,-1.103884864,4.525895288,3.422010424,1.293683857,0.772986379,30.8
00002083_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.7386017,56.15517807,-0.30245,0.03368,-8.23008793,0.916479952,-3.656803989,9.146567882,0.730996347,1.367995893,13.72388568,3.071894946,1.942311559,2.75112212,13.65623767,15.27019937,-1775.587805,-1775.300026,-1775.561062,7.830869481,-0.72771447,4.279291975,3.551577505,1.473807215,0.678514795,48.3
00002084_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,-160.8606415,-56.36789703,-0.31396,-0.00939,-8.543291144,-0.255515046,-4.399403095,8.287776098,1.167668345,0.856407562,12.04657145,2.758691732,2.012163641,2.559253615,13.72608976,15.07833086,-3099.978659,-3099.675241,-3099.996457,8.256428565,0.484308497,3.886060034,4.370368531,2.457517502,0.406914701,63.9
00002085_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.6847687,56.63259888,-0.29778,0.03768,-8.103010692,1.025325552,-3.53884257,9.128336244,0.685963269,1.457804004,14.0183342,3.198972184,1.946330509,2.803887123,13.66025662,15.32296437,-1751.553751,-1751.271508,-1751.523254,7.68022717,-0.829866066,4.255046618,3.425180552,1.378582054,0.72538301,51.4
00002086_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.9182587,73.38019562,-0.29891,0.0379,-8.133759574,1.03131206,-3.551223757,9.165071634,0.688002815,1.453482425,14.00416529,3.168223302,2.002733117,2.725051089,13.71665923,15.24412833,-2160.295059,-2160.012825,-2160.265191,7.679982268,-0.812750095,4.246366181,3.433616086,1.388212759,0.720350676,45.9
00002087_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c(C(C)C)c1,-128.7175446,56.98329163,-0.30015,0.03741,-8.16750171,1.017978474,-3.574761618,9.185480184,0.695604387,1.437598754,13.95208844,3.134481166,1.94057834,2.68815154,13.65450445,15.20722879,-1676.333795,-1676.049261,-1676.303147,7.742568488,-0.833974987,4.288271737,3.45429675,1.391255822,0.71877507,45.7
00002088_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C)c(C(C)C)c1,-81.13226318,59.63928223,-0.30595,0.04579,-8.32532783,1.246010006,-3.539658912,9.571337836,0.65451588,1.527846811,14.24797938,2.976655046,1.829673532,2.630880052,13.54359965,15.1499573,-1214.233445,-1213.93713,-1214.192273,8.063145991,-1.120347761,4.591746876,3.471399115,1.31220341,0.762076971,34.4
00002089_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)c(C(C)C)c1,-107.814682,76.59997559,-0.30529,0.04565,-8.307368306,1.24220041,-3.532583948,9.549568716,0.653388112,1.530483921,14.25662552,2.99461457,1.906405093,2.765841634,13.62033121,15.28491888,-1409.604248,-1409.311524,-1409.563649,7.965429854,-1.104755629,4.535092741,3.430337112,1.297350835,0.770801524,38.4
00002090_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1,129.3342743,62.07253647,-0.30819,0.04373,-8.386281366,1.189954522,-3.598163422,9.576235888,0.675984811,1.47932318,14.08888784,2.91570151,1.994250697,2.713051677,13.70817681,15.23212892,-1934.069402,-1933.773972,-1934.032231,8.039063902,-1.011474949,4.525269426,3.513794476,1.36420072,0.73302996,37.2
00002091_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)c(C(C)C)c1,-117.6284027,38.39283752,-0.30429,0.04294,-8.280156906,1.168457516,-3.555849695,9.448614422,0.669096361,1.494553039,14.13882107,3.02182597,1.895591854,2.010606775,13.60951797,14.52968402,-1520.499349,-1520.202175,-1520.461405,8.086520584,-1.032509362,4.559514973,3.527005611,1.364154812,0.733054629,40.7
00002092_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)c(C(C)C)c1,-118.1762848,38.31734848,-0.30666,0.04302,-8.344647924,1.170634428,-3.587006748,9.515282352,0.676102765,1.479065095,14.08804167,2.957334952,1.890783408,2.734911102,13.60470952,15.25398835,-1445.281158,-1444.986621,-1445.241454,8.014764122,-1.080401426,4.547582774,3.467181348,1.321729268,0.756584593,38.5
00002093_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)c(C(C)C)c1,-117.6137466,37.31228256,-0.30732,0.04051,-8.362607448,1.102333814,-3.630136817,9.464941262,0.696142371,1.436487766,13.94844591,2.939375428,1.873584064,2.703864046,13.58751018,15.22294129,-1405.964972,-1405.669732,-1405.929201,8.033893736,-0.973378989,4.503636363,3.530257373,1.383628264,0.722737477,38.5
00002094_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3C=CC=CC3=N2)c(C(C)C)c1,83.63459015,150.0574951,-0.30139,0.00516,-8.201243846,0.140410824,-4.030416511,8.34165467,0.973683154,1.027028142,12.60597499,3.10073903,1.740949041,1.908684218,13.45487516,14.42776146,-980.743856,-980.447777,-980.743339,8.056724101,-0.014068294,4.035396197,4.021327903,2.003654327,0.499088084,33
00002095_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CCCC3=N2)c(C(C)C)c1,100.3061905,131.2242432,-0.30566,0.06035,-8.317436524,1.64220799,-3.337614267,9.959644514,0.559240291,1.788140118,15.10138756,2.984546352,1.732645022,1.884748095,13.44657114,14.40382534,-943.860102,-943.565189,-943.810965,8.024995608,-1.337086562,4.681041085,3.343954523,1.194395825,0.837243382,28.5
00002096_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CCOC3=N2)c(C(C)C)c1,76.34757233,148.627594,-0.30768,0.05567,-8.372403552,1.514858638,-3.428772457,9.88726219,0.594526591,1.682010554,14.75342687,2.929579324,1.717251462,1.897199535,13.43117758,14.41627678,-979.746848,-979.44963,-979.701537,8.087717885,-1.232975745,4.660346815,3.42737107,1.260300243,0.793461721,35.6
00002097_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CCOCC3=N2)c(C(C)C)c1,100.9175644,130.6708527,-0.30864,0.05694,-8.398526496,1.549417116,-3.42455469,9.947943612,0.58944719,1.696504821,14.80094836,2.90345638,1.741414447,1.876956362,13.45534056,14.39603361,-1019.07631,-1018.777935,-1019.030193,8.119201475,-1.254908134,4.687054804,3.432146671,1.256613296,0.795789766,36.4
00002098_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CC[C@@H](C#N)C3=N2)c(C(C)C)c1,99.94620514,131.6633606,-0.31304,0.0473,-8.518256656,1.28709922,-3.615578718,9.805355876,0.66659536,1.500160456,14.15720578,2.78372622,1.742042067,1.8751477,13.45596818,14.39422495,-1036.091221,-1035.789888,-1036.050609,8.199692796,-1.105109377,4.652401086,3.54729171,1.352342397,0.739457701,28.6
00002099_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CC[C@@H](C(C)C)C3=N2)c(C(C)C)c1,103.2608871,80.7841568,-0.30583,0.05861,-8.322062462,1.594860154,-3.363601154,9.916922616,0.570429616,1.753064658,14.98638774,2.979920414,1.799546802,2.748884429,13.51347292,15.26796167,-1061.811901,-1061.515926,-1061.765006,8.053894115,-1.276078603,4.664986359,3.388907756,1.230946341,0.812383096,36.7
00002100_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)c(C(C)C)c1,96.02412415,130.5037537,-0.3109,0.05456,-8.46002426,1.484653984,-3.487685138,9.944678244,0.611580753,1.635107048,14.59964714,2.841958616,1.756814665,1.89021857,13.47074078,14.40929582,-1280.965222,-1280.666275,-1280.921265,8.134766396,-1.19613151,4.665448953,3.469317443,1.28992554,0.775238546,28.8
00002101_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CC[C@@H](C)C3=N2)c(C(C)C)c1,105.6876984,114.1167297,-0.30443,0.05857,-8.283966502,1.593771698,-3.345097402,9.8777382,0.566408848,1.765509143,15.02718873,3.018016374,1.754939085,1.896917463,13.4688652,14.41599471,-983.175914,-982.882529,-983.128428,7.983416589,-1.29216054,4.637788565,3.345628024,1.206741825,0.828677667,30.8
00002102_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CC[C@@H](CCO)C3=N2)c(C(C)C)c1,104.9116669,100.3846359,-0.30566,0.06057,-8.317436524,1.648194498,-3.334621013,9.965631022,0.557902318,1.792428472,15.11544754,2.984546352,1.784691977,1.929141931,13.49861809,14.44821918,-1097.719429,-1097.424991,-1097.670687,8.012070193,-1.326338059,4.669204126,3.342866067,1.196644358,0.835670175,31.8
00002103_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)c(C(C)C)c1,-80.38738251,59.9708252,-0.30603,0.0409,-8.327504742,1.11294626,-3.607279241,9.440451002,0.68918654,1.45098597,13.99598031,2.974478134,1.830868405,1.904377855,13.54479452,14.4234551,-1214.229494,-1213.905832,-1214.191307,8.807296147,-1.039121732,4.923208939,3.884087208,1.532144341,0.65268002,36
00002104_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CC[C@@H](Cl)C3=N2)c(C(C)C)c1,99.88160706,131.7881775,-0.31118,0.03252,-8.467643452,0.884914728,-3.791364362,9.35255818,0.768476573,1.301275842,13.50513462,2.834339424,1.735303196,1.909555523,13.44922931,14.42863277,-1403.465258,-1403.165486,-1403.439065,8.157215801,-0.7127482,4.434982,3.7222338,1.562015862,0.640198364,33.7
00002105_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CC[C@@H](F)C3=N2)c(C(C)C)c1,99.73087311,131.7009888,-0.31093,0.05069,-8.460840602,1.379345866,-3.540747368,9.840186468,0.63702512,1.569796809,14.38551834,2.841142274,1.731412327,1.873724975,13.44533844,14.39280222,-1043.109812,-1042.810445,-1043.061757,8.146195184,-1.307643827,4.726919505,3.419275678,1.236687673,0.808611602,28.7
00002106_LB-C,CC(C)c1cc(C(C)C)c(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)c(C(C)C)c1,-76.8356781,54.72064209,-0.30618,0.04303,-8.331586452,1.170906542,-3.580339955,9.502492994,0.674498482,1.482583026,14.0995757,2.970396424,1.809101001,1.931763724,13.52302712,14.45084097,-1174.911251,-1174.617406,-1174.872678,7.995933833,-1.049625332,4.522779583,3.47315425,1.333560505,0.749872238,28.7
00002107_LB-C,CC(C)c1cc(C(C)C)c(N2[C]OC(C#N)=N2)c(C(C)C)c1,41.58519745,130.1017761,-0.32981,-0.01786,-8.974591834,-0.485995604,-4.730293719,8.48859623,1.317984627,0.758734191,11.72633558,2.327391042,1.699300409,1.79582374,13.41322652,14.31490099,-939.197788,-938.878233,-939.217108,8.695538927,0.525724248,4.084907339,4.610631588,2.602008059,0.384318564,33.7
00002108_LB-C,CC(C)c1cc(C(C)C)c(N2[C]OC(C(F)(F)F)=N2)c(C(C)C)c1,41.56031036,130.6611633,-0.3265,0.02169,-8.8845221,0.590215266,-4.147153417,9.474737366,0.907617847,1.101785298,12.85107684,2.417460776,1.700842715,1.820631273,13.41476883,14.33970852,-1184.065322,-1183.748666,-1184.047124,8.616653078,-0.495193057,4.555923068,4.060730011,1.809680275,0.552583798,33.6
00002109_LB-C,CC(C)c1cc(C(C)C)c(N2[C]OC(CCO)=N2)c(C(C)C)c1,78.23088074,149.1231689,-0.3188,0.04838,-8.67499432,1.316487532,-3.679253394,9.991481852,0.677422315,1.476184025,14.07859568,2.626988556,1.728198228,1.880182656,13.44212434,14.3992599,-1000.841739,-1000.533371,-1000.804017,8.391124995,-1.026468431,4.708796713,3.682328282,1.439809616,0.69453627,34.5
00002110_LB-C,CC(C)c1cc(C(C)C)c(N2[C]OC(Cc3ccccc3)=N2)c(C(C)C)c1,-59.66509247,45.19218445,-0.31712,0.03881,-8.629279168,1.056074434,-3.786602367,9.685353602,0.740208261,1.350971143,13.66806765,2.672703708,1.77819501,1.853567985,13.49212112,14.37264523,-1117.351639,-1117.017847,-1117.309987,9.082947629,-1.133409233,5.108178431,3.974769198,1.546421135,0.64665438,27.2
00002111_LB-C,CC(C)c1cc(C(C)C)c(N2[C]OC(Cl)=N2)c(C(C)C)c1,41.20094299,129.8386078,-0.32355,0.04006,-8.80424847,1.090088684,-3.857079893,9.894337154,0.751796966,1.330146363,13.59979068,2.497734406,1.669432162,1.817413941,13.38335828,14.33649119,-1306.579483,-1306.266228,-1306.548471,8.524107107,-0.843879937,4.683993522,3.840113585,1.57413458,0.635269699,30.6
00002112_LB-C,CC(C)c1cc(C(C)C)c(N2[C]OC(F)=N2)c(C(C)C)c1,41.26555252,129.9455261,-0.32443,0.04085,-8.828194502,1.11158569,-3.858304406,9.939780192,0.748835115,1.335407461,13.61703993,2.473788374,1.669562691,1.812161828,13.38348881,14.33123907,-946.225666,-945.910831,-946.194355,8.567101119,-0.852016145,4.709558632,3.857542487,1.579833186,0.632978221,30.9
00002113_LB-C,CC(C)c1cc(C(C)C)c(N2[C]OC(c3ccccc3)=N2)c(C(C)C)c1,-46.82694626,50.71770859,-0.31691,0.00261,-8.623564774,0.071021754,-4.27627151,8.694586528,1.05160251,0.950929644,12.35647538,2.678418102,1.763514916,1.872663968,13.47744103,14.39174121,-1078.033485,-1077.726102,-1078.037437,8.364321766,0.107539453,4.128391157,4.235930609,2.173135666,0.460164552,33.8
00002114_LB-C,CC(C)c1cc(C(C)C)c(N2[C]OC=N2)c(C(C)C)c1,41.87007523,129.9937134,-0.31976,0.04511,-8.701117264,1.227506254,-3.736805505,9.928623518,0.703204999,1.422060425,13.90114385,2.600865612,1.665954683,1.827516646,13.3798808,14.34659389,-846.970905,-846.660821,-846.935348,8.437819758,-0.96755575,4.702687754,3.735132004,1.483323135,0.674161938,29.2
00002115_LB-C,CC(C)c1cc(C(C)C)c(N2[C]SC(C#N)=C2C#N)c(C(C)C)c1,43.39320755,127.7487793,-0.33273,-0.04327,-9.054049122,-1.177437278,-5.1157432,7.876611844,1.661299871,0.601938288,11.21225817,2.247933754,1.737181521,1.780763086,13.45110764,14.29984033,-1338.386552,-1338.064978,-1338.435726,8.750478744,1.338093384,3.70619268,5.044286064,3.43274407,0.291312134,38.3
00002116_LB-C,CC(C)c1cc(C(C)C)c(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)c(C(C)C)c1,-19.27075958,64.82391357,-0.32388,0.00117,-8.813228232,0.031837338,-4.390695447,8.84506557,1.089771826,0.917623283,12.24727579,2.488754644,1.740835465,1.812535783,13.45476158,14.33161303,-1828.108291,-1827.795578,-1828.114691,8.509358528,0.17415296,4.167602784,4.341755744,2.261593045,0.442166199,40.1
00002117_LB-C,CC(C)c1cc(C(C)C)c(N2[C]SC(CCO)=C2CCO)c(C(C)C)c1,85.27088165,93.58368683,-0.30444,0.04542,-8.284238616,1.235941788,-3.524148414,9.520180404,0.652278713,1.533086976,14.26516,3.01774426,1.789211856,2.868177419,13.50313797,15.38725466,-1461.646122,-1461.356554,-1461.610436,7.879550675,-0.97106602,4.425308348,3.454242327,1.348130923,0.741767719,38.5
00002118_LB-C,CC(C)c1cc(C(C)C)c(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)c(C(C)C)c1,-135.8025208,39.33942413,-0.3006,0.03635,-8.17974684,0.98913439,-3.595306225,9.16888123,0.704896624,1.418647736,13.88995487,3.122236036,1.866030948,2.957683935,13.57995706,15.47676118,-1694.667906,-1694.385082,-1694.638,7.696036994,-0.813784128,4.254910561,3.441126433,1.391492366,0.718652883,39.3
00002119_LB-C,CC(C)c1cc(C(C)C)c(N2[C]SC(Cl)=C2Cl)c(C(C)C)c1,42.32592392,128.2827454,-0.31697,0.02981,-8.625197458,0.811171834,-3.907012812,9.436369292,0.808825335,1.236360876,13.29230178,2.676785418,1.685342841,2.447089582,13.39926896,14.96616683,-2073.128501,-2072.823295,-2073.108069,8.305082548,-0.555983325,4.430532937,3.874549612,1.69416805,0.590260216,38.9
00002120_LB-C,CC(C)c1cc(C(C)C)c(N2[C]SC(F)=C2F)c(C(C)C)c1,42.35847092,128.355545,-0.3225,0.03295,-8.7756765,0.89661563,-3.939530435,9.67229213,0.802286565,1.246437425,13.32533916,2.526306376,1.685589433,1.822616773,13.39951555,14.34169402,-1352.404026,-1352.091171,-1352.378635,8.513222547,-0.690924657,4.602073602,3.911148945,1.661977555,0.601692843,38.2
00002121_LB-C,CC(C)c1cc(C(C)C)c(N2[C]SC(c3ccccc3)=C2c2ccccc2)c(C(C)C)c1,-97.24462128,25.74827576,-0.29494,0.01226,-8.025730316,0.333611764,-3.846059276,8.35934208,0.88476891,1.13023863,12.94436508,3.27625256,1.833365502,2.019339016,13.54729162,14.53841626,-1616.030491,-1615.745422,-1616.028025,7.757126587,-0.067103312,3.912114949,3.845011637,1.889529664,0.529232231,40.2
00002122_LB-C,CC(C)c1cc(C(C)C)c(N2[C]SC=C2)c(C(C)C)c1,42.89196396,127.5070114,-0.30813,0.04338,-8.384648682,1.180430532,-3.602109075,9.565079214,0.678258355,1.47436444,14.07262991,2.917334194,1.67384045,2.751474784,13.38776656,15.27055203,-1153.918871,-1153.621367,-1153.880885,8.095500346,-1.03365224,4.564576293,3.530924053,1.365671627,0.732240445,38.5
00002123_LB-C,CC1=C(C)N(C(C)C)[C]N1C(C)C,-70.00165558,131.7420959,-0.28158,0.09909,-7.662186012,2.696377626,-2.482904193,10.35856364,0.297570853,3.360544188,20.25673527,3.639796864,1.580720707,1.908768471,13.29464682,14.42784572,-540.72382,-540.446638,-540.629616,7.542510275,-2.563422726,5.0529665,2.489543775,0.613286097,1.630560362,33.6
00002124_LB-C,CC1=C(C)N(C(C)C)[C]S1,-109.661293,122.9143448,-0.29706,0.06162,-8.083418484,1.676766468,-3.203326008,9.760184952,0.525671264,1.902329591,15.4757738,3.218564392,1.396827828,1.711258742,13.11075394,14.23033599,-765.603857,-765.297228,-765.544849,8.343804371,-1.605690291,4.974747331,3.36905704,1.140816265,0.876565343,25.9
00002125_LB-C,CC1=C(C)N(C)[C]N1C,-16.70570755,-183.0372925,-0.28415,0.10026,-7.73211931,2.728214964,-2.501952173,10.46033427,0.299214371,3.342085467,20.19621576,3.569863566,1.407147753,1.775548666,13.12107387,14.29462591,-383.451172,-383.166216,-383.354457,7.754051698,-2.631750551,5.192901125,2.561150574,0.631582626,1.58332411,25.9
00002126_LB-C,CC1=C(C)N(C)[C]S1,5.163990974,-184.9537354,-0.30061,0.06044,-8.180018954,1.644657016,-3.267680969,9.82467597,0.543414304,1.840216557,15.27212749,3.121963922,1.279745241,1.633935817,12.99367136,14.15301306,-686.970729,-686.659085,-686.910724,8.480269542,-1.632820057,5.056544799,3.423724742,1.159081109,0.862752392,24.5
00002127_LB-C,CC1=C(C)N(C2CCCCC2)[C]N1C1CCCCC1,59.11708069,96.13697815,-0.28055,0.0954,-7.63415827,2.59596756,-2.519095355,10.23012583,0.310154612,3.224198392,19.80970642,3.667824606,1.714859438,3.60225184,13.42878555,16.12132909,-774.208488,-773.938599,-774.119456,7.344057535,-2.422685365,4.88337145,2.460686085,0.619958575,1.613010999,45
00002128_LB-C,CC1=C(C)N(C2CCCCC2)[C]S1,-81.20522308,142.7204895,-0.29598,0.063,-8.054030172,1.7143182,-3.169855986,9.768348372,0.514313505,1.944339378,15.61350879,3.247952704,1.503703202,1.768283309,13.21762932,14.28736055,-882.340338,-882.036372,-882.281273,8.271340412,-1.607241341,4.939290877,3.332049536,1.123901627,0.889757587,25.7
00002129_LB-C,CC1=C(C)N(Cc2ccccc2)[C]N1Cc1ccccc1,3.391924381,0.838993549,-0.28783,0.0484,-7.832257262,1.31703176,-3.257612751,9.149289022,0.579938004,1.724322242,14.89215169,3.469725614,1.633151247,1.88090196,13.34707736,14.39997921,-845.556909,-845.276612,-845.508454,7.627273786,-1.318528387,4.472901086,3.154372699,1.112261029,0.89906953,29.7
00002130_LB-C,CC1=C(C)N(Cc2ccccc2)[C]S1,115.9087219,-96.57913208,-0.2923,0.05203,-7.95389222,1.415809142,-3.269041539,9.369701362,0.570276051,1.753536727,14.98793548,3.348090656,1.462368469,1.757248595,13.17629458,14.27632584,-918.015241,-917.708787,-917.960718,8.339042376,-1.483647162,4.911344769,3.427697607,1.196119539,0.83603684,44.8
00002132_LB-C,CC1=C(C)N(Cc2ccccn2)[C]S1,113.0660706,-101.2261887,-0.30449,0.02593,-8.285599186,0.705591602,-3.790003792,8.991190788,0.798789008,1.251895043,13.34323273,3.01638369,1.462262518,1.699046785,13.17618863,14.21812403,-934.063272,-933.754332,-934.037802,8.406689916,-0.693074358,4.549882137,3.856807779,1.634654019,0.611750247,27.4
00002133_LB-C,CC1=C(C)N([C@H](C)C2CCCCC2)[C]N1[C@H](C)C1CCCCC1,80.92110443,75.78649139,-0.28255,0.09587,-7.68858107,2.608756918,-2.539912076,10.29733799,0.313243741,3.192402172,19.70545804,3.613401806,1.80170341,1.979835848,13.51562953,14.49891309,-931.472031,-931.198611,-931.380717,7.440140988,-2.48478178,4.962461384,2.477679604,0.6185334,1.61672757,34
00002135_LB-C,CC1=C(C)N([C@H](C)c2cccc3ccccc23)[C]N1[C@H](C)c1cccc2ccccc12,-90.88319397,-6.105673313,-0.28417,0.0142,-7.732663538,0.38640188,-3.673130829,8.119065418,0.83087704,1.203547519,13.18471858,3.569319338,1.792720356,1.969483777,13.50664647,14.48856102,-1231.463395,-1231.189451,-1231.454613,7.454399762,-0.238970515,3.846685138,3.607714623,1.691794927,0.591088189,38.5
00002136_LB-C,CC1=C(C)N([C@H](C)c2cccc3ccccc23)[C]S1,22.20254707,-34.29565811,-0.29038,0.01027,-7.901646332,0.279461078,-3.811092627,8.18110741,0.887680988,1.12653083,12.93220854,3.400336544,1.594586406,1.769265827,13.30851252,14.28834307,-1110.976043,-1110.689189,-1110.97027,7.805698936,-0.157091412,3.981395174,3.824303762,1.836705303,0.544453156,36.1
00002137_LB-C,CC1=C(C)N([C@H](C)c2ccccc2)[C]N1[C@H](C)c1ccccc1,-20.18260956,24.69708252,-0.28581,0.05401,-7.777290234,1.469687714,-3.15380126,9.246977948,0.537822327,1.859350106,15.33485952,3.524692642,1.68925226,1.929646272,13.40317838,14.44872352,-924.193212,-923.916446,-924.138705,7.531190332,-1.48321178,4.507201056,3.023989276,1.014433462,0.985771899,42.2
00002138_LB-C,CC1=C(C)N([C@H](C)c2ccccc2)[C]S1,94.94808197,18.93104362,-0.29888,0.04509,-8.132943232,1.226962026,-3.452990603,9.359905258,0.636926538,1.570039777,14.38631495,3.169039644,1.507248548,1.753872024,13.22117466,14.27294927,-957.341093,-957.03559,-957.298358,8.313164334,-1.162879179,4.738021757,3.575142578,1.34883767,0.741379057,33.5
00002139_LB-C,CC1=C(C)N(c2c(C(C)C)cc(C(C)C)cc2C(C)C)[C]N1c1c(C(C)C)cc(C(C)C)cc1C(C)C,-124.1125336,77.22717285,-0.29029,0.05531,-7.899197306,1.505062534,-3.197067386,9.40425984,0.5434367,1.840140719,15.27187884,3.40278557,1.958826222,2.123104834,13.67275234,14.64218208,-1474.646867,-1474.373,-1474.602911,7.452304484,-1.196104298,4.324204391,3.128100093,1.131423183,0.883842593,46.2
00002140_LB-C,CC1=C(C)N(c2c(C(C)C)cc(C(C)C)cc2C(C)C)[C]S1,105.7995758,123.5533371,-0.29994,0.04984,-8.161787316,1.356216176,-3.40278557,9.518003492,0.608265675,1.644018463,14.62886447,3.14019556,1.726241418,2.975441037,13.44016753,15.49451828,-1232.563971,-1232.27788,-1232.52409,7.784936637,-1.085217843,4.43507724,3.349859397,1.265091606,0.790456592,38.8
00002141_LB-C,CC1=C(C)N(c2c(C)c(C)c(C)c(C)c2C)[C]N1c1c(C)c(C)c(C)c(C)c1C,-94.07575989,59.85578537,-0.28555,0.06452,-7.77021527,1.755679528,-3.007267871,9.525894798,0.474688218,2.106645926,16.14565361,3.531767606,1.822591253,2.006263499,13.53651737,14.52534074,-1160.103521,-1159.831257,-1160.043597,7.40868461,-1.630615934,4.519650272,2.889034338,0.923358988,1.083002399,34.1
00002142_LB-C,CC1=C(C)N(c2c(C)c(C)c(C)c(C)c2C)[C]S1,32.93099213,116.9713058,-0.29558,0.05076,-8.043145612,1.381250664,-3.330947474,9.424396276,0.588643068,1.69882235,14.80854671,3.258837264,1.612699261,1.828510053,13.32662538,14.3475873,-1075.296656,-1074.994057,-1075.251443,8.234142429,-1.230309028,4.732225728,3.5019167,1.295734954,0.771762772,29.3
00002143_LB-C,CC1=C(C)N(c2c(C)cc(C(C)(C)C)cc2C)[C]N1c1c(C)cc(C(C)(C)C)cc1C,-95.12068176,68.39819336,-0.28886,0.05388,-7.860285004,1.466150232,-3.197067386,9.326435236,0.547971417,1.824912702,15.22195165,3.441697872,1.861114674,2.020790864,13.57504079,14.53986811,-1238.741896,-1238.465684,-1238.693027,7.516115217,-1.329793907,4.422954562,3.093160655,1.081589547,0.924565149,34.3
00002144_LB-C,CC1=C(C)N(c2c(C)cc(C(C)(C)C)cc2C)[C]S1,39.67495346,126.4228134,-0.29962,0.04988,-8.153079668,1.357304632,-3.397887518,9.5103843,0.607001737,1.647441743,14.64008817,3.148903208,1.64455961,1.826510887,13.35848572,14.34558813,-1114.615848,-1114.311209,-1114.575588,8.289653685,-1.095530964,4.692592324,3.59706136,1.378646336,0.725349188,29.6
00002145_LB-C,CC1=C(C)N(c2c(C)cc(C)cc2C)[C]N1c1c(C)cc(C)cc1C,-44.89899826,42.60882187,-0.28893,0.05423,-7.862189802,1.475674222,-3.19325779,9.337864024,0.545997205,1.831511207,15.24358578,3.439793074,1.739974424,1.929755363,13.45390054,14.44883261,-1002.844192,-1002.567013,-1002.78516,7.542428641,-1.606343365,4.574386003,2.968042638,0.962891752,1.038538339,34.2
00002146_LB-C,CC1=C(C)N(c2c(C)cc(C)cc2C)[C]S1,92.00209808,24.55621147,-0.29967,0.05025,-8.154440238,1.36737285,-3.393533694,9.521813088,0.604720489,1.653656554,14.6604643,3.147542638,1.542560781,1.765889048,13.2564869,14.28496629,-996.667,-996.361547,-996.623673,8.311803764,-1.178988328,4.745396046,3.566407718,1.340168859,0.746174628,29.6
00002147_LB-C,CC1=C(C)N(c2c(C)cccc2C)[C]N1c1c(C)cccc1C,-19.77706146,25.65150833,-0.29182,0.04981,-7.940830748,1.355399834,-3.292715457,9.296230582,0.58313824,1.714859242,14.86112591,3.361152128,1.686985705,1.897405419,13.40091182,14.41648266,-924.204771,-923.92355,-924.15646,7.652417119,-1.314609945,4.483513532,3.168903587,1.119875057,0.892956758,34.4
00002148_LB-C,CC1=C(C)N(c2c(C)cccc2C)[C]S1,94.88460541,18.99110603,-0.30205,0.04656,-8.21920337,1.266962784,-3.476120293,9.486166154,0.636896513,1.570113793,14.38655762,3.082779506,1.505706578,1.733979844,13.21963269,14.25305709,-957.347179,-957.039579,-957.305788,8.37022664,-1.126307057,4.748266849,3.621959791,1.381408538,0.723898812,29.7
00002149_LB-C,CC1=C(C)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,56.29232788,-86.43244934,-0.30516,0.01363,-8.303830824,0.370891382,-3.966469721,8.674722206,0.906823393,1.102750555,12.85424157,2.998152052,1.583274347,1.665311515,13.29720046,14.18438876,-3524.569894,-3524.23269,-3524.556089,9.175792926,-0.375653377,4.775723151,4.400069774,2.026982449,0.493344183,34.7
00002150_LB-C,CC1=C(C)N(c2c(Cl)cc(Cl)cc2Cl)[C]S1,131.1979523,-106.4903641,-0.31097,0.01198,-8.461929058,0.325992572,-4.067968243,8.78792163,0.941540351,1.062089372,12.72092817,2.840053818,1.447416374,2.840795367,13.16134249,15.35987261,-2257.52876,-2257.228248,-2257.523646,8.177352237,-0.1391591,4.158255668,4.019096569,1.942297266,0.514854249,29.9
00002151_LB-C,CC1=C(C)N(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,27.25704765,-104.5690384,-0.31918,0.01455,-8.685334652,0.39592587,-4.144704391,9.081260522,0.945825442,1.057277544,12.70515191,2.616648224,1.583895281,2.740499379,13.2978214,15.25957662,-1759.389227,-1759.074891,-1759.375573,8.55352263,-0.371544456,4.462533543,4.090989087,1.875189458,0.533279448,33.8
00002152_LB-C,CC1=C(C)N(c2c(F)c(F)c(F)c(F)c2F)[C]S1,20.23757553,-144.7142029,-0.31946,0.01546,-8.692953844,0.420688244,-4.1361328,9.113642088,0.938570682,1.065449858,12.73194599,2.609029032,1.437307544,2.639737658,13.15123366,15.1588149,-1374.938189,-1374.627143,-1374.924388,8.463997124,-0.375544531,4.419770828,4.044226296,1.850295748,0.540454142,28.8
00002153_LB-C,CC1=C(C)N(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,42.29885101,-85.59825134,-0.29716,0.03354,-8.086139624,0.912670356,-3.586734634,8.99880998,0.714798143,1.398996359,13.82552507,3.215843252,1.569907799,1.800940031,13.28383391,14.32001728,-1163.925236,-1163.635977,-1163.890906,7.871142353,-0.934167362,4.402654857,3.468487495,1.366267161,0.731921273,33.7
00002154_LB-C,CC1=C(C)N(c2c(F)cccc2F)[C]S1,128.2679749,-107.7323151,-0.30707,0.02804,-8.355804598,0.763007656,-3.796398471,9.118812254,0.790269662,1.265390851,13.38748063,2.946178278,1.428549563,2.956482443,13.14247568,15.47555969,-1077.206771,-1076.908034,-1077.180418,8.129052002,-0.717102024,4.423077013,3.705974989,1.55256743,0.644094408,28.7
00002155_LB-C,CC1=C(C)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C]N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1,-114.115715,84.56129456,-0.28377,0.04873,-7.721778978,1.326011522,-3.197883728,9.0477905,0.565135783,1.769486255,15.04022825,3.580203898,1.929834367,2.178863483,13.64376048,14.69794073,-1395.994724,-1395.72474,-1395.955741,7.346642618,-1.060782006,4.203712312,3.142930306,1.174915191,0.851125262,39.1
00002156_LB-C,CC1=C(C)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C]S1,85.18645477,139.2442169,-0.29681,0.0408,-8.076615634,1.11022512,-3.483195257,9.186840754,0.66032761,1.514399799,14.20389146,3.225367242,1.701551761,3.041380824,13.41547788,15.56045807,-1193.24132,-1192.95544,-1193.209755,7.779195032,-0.858927841,4.319061437,3.460133596,1.386009979,0.721495527,29.1
00002158_LB-C,CC1=C(C)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]S1,92.2154541,-25.68597031,-0.31905,-0.00226,-8.68179717,-0.061497764,-4.371647467,8.620299406,1.108505672,0.902115366,12.19643091,2.620185706,1.536207095,2.592261884,13.25013321,15.11133913,-1552.907942,-1552.598564,-1552.914709,8.418608509,0.184139544,4.117234483,4.301374027,2.246874521,0.445062682,29.7
00002159_LB-C,CC1=C(C)N(c2cc(C)cc(C)c2)[C]N1c1cc(C)cc(C)c1,11.18422031,29.11068535,-0.28379,0.04736,-7.722323206,1.288731904,-3.216795651,9.01105511,0.574171067,1.741641223,14.9489344,3.57965967,1.689725294,2.066428216,13.40365141,14.58550546,-924.197097,-923.924397,-924.154814,7.42054878,-1.150579626,4.285564203,3.134984577,1.146655123,0.872101803,34.7
00002160_LB-C,CC1=C(C)N(c2cc(C)cc(C)c2)[C]S1,95.32421112,18.71314621,-0.29769,0.04186,-8.100561666,1.139069204,-3.480746231,9.23963087,0.655631945,1.525245997,14.23945224,3.20142121,1.510923912,3.060180817,13.22485003,15.57925806,-957.342571,-957.054177,-957.306059,7.847604492,-0.993542637,4.420573564,3.427030927,1.328395604,0.752787797,28.4
00002161_LB-C,CC1=C(C)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,55.86603165,-82.13663483,-0.31001,0.0177,-8.435806114,0.48164178,-3.977082167,8.917447894,0.886867114,1.127564642,12.93559804,2.866176762,1.581535457,2.882880631,13.29546157,15.40195788,-2605.359286,-2605.057829,-2605.346929,8.20306701,-0.33625127,4.26965914,3.93340787,1.811818809,0.55193157,35.4
00002162_LB-C,CC1=C(C)N(c2cc(Cl)cc(Cl)c2)[C]S1,130.2950439,-105.8515549,-0.31187,0.01626,-8.486419318,0.442457364,-4.021980977,8.928876682,0.905843566,1.103943372,12.85815238,2.815563558,1.443183295,2.744007943,13.15710941,15.26308519,-1797.922566,-1797.62051,-1797.912351,8.219366638,-0.277964451,4.248665545,3.970701094,1.855461087,0.538949594,28.8
00002163_LB-C,CC1=C(C)N(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,42.57929993,-86.09298706,-0.31199,0.01859,-8.489684686,0.505859926,-3.99191238,8.995544612,0.885736503,1.129003938,12.94031697,2.81229819,1.583687557,1.689524434,13.29761367,14.20860168,-1362.419361,-1362.093758,-1362.404327,8.860113474,-0.409096188,4.634604831,4.225508643,1.926261671,0.519140268,35
00002164_LB-C,CC1=C(C)N(c2cc(F)c(F)c(F)c2)[C]S1,128.296875,-107.8028183,-0.31413,0.02168,-8.547917082,0.589943152,-3.978986965,9.137860234,0.866304412,1.154328648,13.02334759,2.754065794,1.436051502,2.686322493,13.14997762,15.20539974,-1176.452569,-1176.14678,-1176.433854,8.320946795,-0.509261351,4.415104073,3.905842722,1.727661128,0.578817213,28.8
00002165_LB-C,CC1=C(C)N(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,42.83694458,-85.48468018,-0.30721,0.02013,-8.359614194,0.547765482,-3.905924356,8.907379676,0.856382327,1.167702752,13.06719647,2.942368682,1.579748959,1.799284776,13.29367507,14.31836202,-1163.937456,-1163.639511,-1163.920638,8.107500573,-0.457641325,4.282570949,3.824929624,1.708096235,0.585447107,35.2
00002166_LB-C,CC1=C(C)N(c2cc(F)cc(F)c2)[C]S1,128.2807007,-107.2333679,-0.31109,0.02197,-8.465194426,0.597834458,-3.933679984,9.063028884,0.853679185,1.171400238,13.0793192,2.83678845,1.432954066,2.774541685,13.14688018,15.29361893,-1077.211555,-1076.90893,-1077.192581,8.234849925,-0.516309104,4.375579514,3.859270411,1.701942343,0.58756397,28.8
00002167_LB-C,CC1=C(C)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,41.68476105,-61.77519989,-0.33497,-0.06139,-9.115002658,-1.670507846,-5.392755252,7.444494812,1.953242627,0.511969167,10.91728177,2.186980218,1.717623935,1.739512228,13.43155005,14.25858947,-1584.993227,-1584.669644,-1585.055671,8.805146446,1.699188662,3.552978892,5.252167554,3.881990979,0.257599774,37.7
00002168_LB-C,CC1=C(C)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]S1,124.4482956,-103.4161758,-0.32745,-0.05763,-8.91037293,-1.568192982,-5.239282956,7.342179948,1.869341673,0.534947685,10.99262007,2.391609946,1.564160596,2.394866969,13.27808671,14.91394421,-1287.739169,-1287.421919,-1287.79683,8.63281665,1.569036535,3.531890057,5.100926593,3.683502556,0.27148074,30.3
00002169_LB-C,CC1=C(C)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,62.7310257,-75.66894531,-0.29877,0.02554,-8.129949978,0.694979156,-3.717485411,8.824929134,0.782991998,1.277152261,13.42604207,3.172032898,1.574698269,1.831657288,13.28862438,14.35073453,-5914.146866,-5913.858482,-5914.112429,7.847332378,-0.937078982,4.39220568,3.455126698,1.358986961,0.735842233,34.7
00002170_LB-C,CC1=C(C)N(c2ccc(Br)cc2)[C]S1,128.3847198,-104.5145416,-0.30652,0.02476,-8.340838328,0.673754264,-3.833542032,9.014592592,0.815125274,1.226805292,13.26097246,2.961144548,1.433598704,2.827545355,13.14752482,15.3466226,-3452.316642,-3452.019268,-3452.29753,8.091962864,-0.520064277,4.30601357,3.785949293,1.664348221,0.600835803,28.8
00002171_LB-C,CC1=C(C)N(c2ccc(C#N)cc2)[C]N1c1ccc(C#N)cc1,51.29234695,-70.3279953,-0.31598,-0.00896,-8.598258172,-0.243814144,-4.421036158,8.354444028,1.169770283,0.854868699,12.04152607,2.703724704,1.616665261,1.730222956,13.33059138,14.2493002,-951.398414,-951.091793,-951.410086,8.343586679,0.317611461,4.012987609,4.33059907,2.336674086,0.427958698,35.1
00002172_LB-C,CC1=C(C)N(c2ccc(C#N)cc2)[C]S1,128.2718201,-103.2438507,-0.31542,-0.00752,-8.583019788,-0.204629728,-4.393824758,8.37839006,1.15211251,0.867970785,12.0844831,2.718963088,1.466463865,2.641282443,13.18038998,15.16035969,-970.941912,-970.636142,-970.952232,8.320429778,0.280821648,4.019804065,4.300625713,2.300532716,0.43468193,29
00002173_LB-C,CC1=C(C)N(c2ccc(C(C)(C)C)cc2)[C]N1c1ccc(C(C)(C)C)cc1,-77.33218384,39.9007225,-0.2842,0.04687,-7.73347988,1.275398318,-3.229040781,9.008878198,0.578690495,1.728039442,14.90433905,3.568502996,1.785213736,2.065004629,13.49913985,14.58408187,-1081.454486,-1081.181839,-1081.413977,7.419106576,-1.102306603,4.260706589,3.158399987,1.170638046,0.854235007,34.3
00002174_LB-C,CC1=C(C)N(c2ccc(C(C)(C)C)cc2)[C]S1,30.81715012,105.9174347,-0.29836,0.03921,-8.118793304,1.066958994,-3.525917155,9.185752298,0.676705151,1.477748469,14.08372492,3.183189572,1.587890126,3.018627969,13.30181624,15.53770521,-1035.971191,-1035.682524,-1035.938258,7.855033204,-0.896153036,4.37559312,3.479440084,1.383412827,0.722850027,28.5
00002175_LB-C,CC1=C(C)N(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,11.97254467,-60.62489319,-0.30937,0.01343,-8.418390818,0.365449102,-4.026470858,8.78383992,0.922857641,1.083590747,12.79142344,2.883592058,1.645426985,1.781938951,13.3593531,14.3010162,-1441.126777,-1440.826347,-1441.116991,8.175120902,-0.26629076,4.220705831,3.954415071,1.8524625,0.539821994,35
00002176_LB-C,CC1=C(C)N(c2ccc(C(F)(F)F)cc2)[C]S1,126.6587143,-106.4056015,-0.31154,0.01248,-8.477439556,0.339598272,-4.068920642,8.817037828,0.9388706,1.065109505,12.7308301,2.82454332,1.492554318,2.761975858,13.20648043,15.2810531,-1215.806322,-1215.503976,-1215.781294,8.227257944,-0.681046919,4.454152432,3.773105513,1.59809587,0.625744687,29
00002177_LB-C,CC1=C(C)N(c2ccc(C)cc2)[C]N1c1ccc(C)cc1,32.35634613,-2.227930307,-0.28553,0.04896,-7.769671042,1.332270144,-3.218700449,9.101941186,0.569111158,1.757125977,14.99970335,3.532311834,1.633677399,1.836110605,13.34760351,14.35518785,-845.556807,-845.279631,-845.511426,7.542347006,-1.234880543,4.388613775,3.153733232,1.133163432,0.882485237,34.4
00002178_LB-C,CC1=C(C)N(c2ccc(C)cc2)[C]S1,115.9125671,-96.67319489,-0.29851,0.03953,-8.122875014,1.075666642,-3.523604186,9.198541656,0.674877982,1.481749334,14.09684232,3.179107862,1.472781473,3.02462554,13.18670759,15.54370279,-918.022375,-917.732633,-917.986782,7.884285459,-0.96853536,4.42641041,3.457875049,1.350631635,0.740394327,28.5
00002179_LB-C,CC1=C(C)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,62.7342453,-75.68510437,-0.29777,0.02757,-8.102738578,0.750218298,-3.67626014,8.852956876,0.763298003,1.310104305,13.53407997,3.199244298,1.576422519,1.836459697,13.29034863,14.35553694,-1686.140048,-1685.852194,-1686.103355,7.832910336,-0.9984679,4.415689118,3.417221218,1.322262566,0.756279445,34.7
00002180_LB-C,CC1=C(C)N(c2ccc(Cl)cc2)[C]S1,128.5723267,-104.5856094,-0.30604,0.02623,-8.327776856,0.713755022,-3.807010917,9.041531878,0.801486536,1.247681596,13.32941835,2.97420602,1.433841497,2.844015069,13.14776761,15.36309232,-1338.313298,-1338.016129,-1338.291475,8.086384527,-0.593834382,4.340109454,3.746275072,1.616845965,0.618488107,28.7
00002181_LB-C,CC1=C(C)N(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,62.94976044,-75.86211395,-0.29653,0.0383,-8.068996442,1.04219662,-3.513399911,9.111193062,0.677407385,1.47621656,14.07870235,3.232986434,1.572043573,3.260783808,13.28596969,15.77986105,-965.428057,-965.136697,-965.389175,7.928313504,-1.058033655,4.493173579,3.435139925,1.313123797,0.761542821,34.4
00002182_LB-C,CC1=C(C)N(c2ccc(F)cc2)[C]S1,128.1280518,-104.8529663,-0.30488,0.03093,-8.296211632,0.841648602,-3.727281515,9.137860234,0.760168526,1.315497769,13.5517632,3.005771244,1.425248185,2.895656706,13.1391743,15.41473395,-977.957616,-977.660929,-977.92807,8.073268632,-0.803988024,4.438628328,3.634640304,1.488141061,0.671979308,28.7
00002183_LB-C,CC1=C(C)N(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,68.98114777,-51.36744308,-0.28324,0.04893,-7.707356936,1.331453802,-3.187951567,9.038810738,0.562188737,1.778762066,15.0706403,3.59462594,1.589099511,1.800766298,13.30302563,14.31984354,-917.383789,-917.106967,-917.334418,7.532714171,-1.343454029,4.4380841,3.094630071,1.078926746,0.926846983,34.1
00002184_LB-C,CC1=C(C)N(c2ccc(O)cc2)[C]S1,126.5859222,-103.5419159,-0.29661,0.03921,-8.071173354,1.066958994,-3.50210718,9.138132348,0.671075567,1.490145147,14.12436918,3.230809522,1.43717366,2.933632607,13.15109977,15.45270985,-953.936088,-953.646151,-953.898866,7.889591682,-1.012862731,4.451227206,3.438364475,1.327987734,0.753019003,28.5
00002185_LB-C,CC1=C(C)N(c2ccc([N+](=O)[O-])cc2)[C]N1c1ccc([N+](=O)[O-])cc1,53.22838211,-62.76393509,-0.31839,-0.03859,-8.663837646,-1.050087926,-4.856962786,7.61374972,1.549176711,0.645504152,11.35509498,2.63814523,1.644879091,1.774228634,13.35880521,14.29330588,-1175.96259,-1175.655416,-1175.998348,8.358634584,0.973025241,3.692804671,4.665829912,2.947619859,0.339256772,35.4
00002186_LB-C,CC1=C(C)N(c2ccc([N+](=O)[O-])cc2)[C]S1,125.3150787,-103.2029495,-0.31722,-0.03575,-8.632000308,-0.97280755,-4.802403929,7.659192758,1.505581869,0.664195033,11.41637566,2.669982568,1.501314394,2.614441888,13.21524051,15.13351913,-1083.223838,-1082.916331,-1083.257773,8.36769598,0.923418859,3.72213856,4.645557419,2.899032826,0.344942627,29.3
00002187_LB-C,CC1=C(C)N(c2ccccc2)[C]N1c1ccccc1,67.25505829,-50.7832489,-0.29037,0.04493,-7.901374218,1.222608202,-3.339383008,9.12398242,0.611108086,1.636371736,14.6037936,3.400608658,1.570474745,1.794499277,13.28440086,14.31357652,-766.917818,-766.635228,-766.875802,7.689669526,-1.143314182,4.416491854,3.273177672,1.212918808,0.824457493,34.5
00002188_LB-C,CC1=C(C)N(c2ccccc2)[C]S1,127.5241013,-103.6893158,-0.30116,0.03663,-8.194985224,0.996753582,-3.599115821,9.191738806,0.704634616,1.419175239,13.89168436,3.106997652,1.427329994,3.009076763,13.14125611,15.52815401,-878.702663,-878.409919,-878.668752,7.965974082,-0.922765785,4.444369934,3.521604148,1.395214166,0.716735842,28.5
00002189_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1C,74.4592514,-47.64408493,-0.29184,0.05666,-7.941374976,1.541797924,-3.199788526,9.4831729,0.539832328,1.852427037,15.31216126,3.3606079,1.557055612,1.819676395,13.27098173,14.33875364,-765.938477,-765.651891,-765.885118,7.79840628,-1.451973093,4.625189687,3.173216594,1.088528713,0.918671219,31.7
00002190_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1C(C)C,-42.57325363,105.3900146,-0.29068,0.05649,-7.909809752,1.537171986,-3.186318883,9.446981738,0.537347711,1.860992388,15.34024397,3.392173124,1.623756718,1.872839979,13.33768283,14.39191722,-844.574321,-844.291063,-844.52157,7.707846741,-1.435428561,4.571637651,3.13620909,1.07574224,0.929590717,32.7
00002191_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1C1CCCCC1,-21.83972549,55.82751465,-0.2873,0.0497,-7.81783522,1.35240658,-3.23271432,9.1702418,0.569801871,1.754995992,14.99271989,3.484147656,1.692630025,3.32980972,13.40655614,15.84888697,-961.308776,-961.03251,-961.263281,7.517584632,-1.237982643,4.377783638,3.139800995,1.125952206,0.888137165,46.7
00002192_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccc1,-32.76531601,-30.48989487,-0.29376,0.05057,-7.993620864,1.376080498,-3.308770183,9.369701362,0.584221402,1.711679848,14.85070183,3.308362012,1.661351264,1.864136747,13.37527738,14.38321399,-996.991814,-996.706977,-996.941574,7.750813542,-1.367100736,4.558957139,3.191856403,1.117355021,0.894970695,33.5
00002193_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccn1,-19.98325348,-32.88452911,-0.29454,0.03011,-8.014845756,0.819335254,-3.597755251,8.83418101,0.732600047,1.365001277,13.71406741,3.28713712,1.658575175,1.861557507,13.37250129,14.38063475,-1013.031382,-1012.745707,-1013.002598,7.773616695,-0.783252938,4.278434816,3.495181879,1.427659517,0.700447122,33.5
00002194_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1[C@H](C)C1CCCCC1,-58.23923492,31.63062859,-0.28982,0.05645,-7.886407948,1.53608353,-3.175162209,9.422491478,0.5349782,1.869235047,15.36726868,3.415574928,1.740755744,3.335725663,13.45468186,15.85480291,-1039.945215,-1039.667073,-1039.893115,7.568633219,-1.41771394,4.493173579,3.075459639,1.052535789,0.950086459,43.8
00002195_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1[C@H](C)c1cccc2ccccc12,-75.13034058,-59.05550003,-0.28726,0.0137,-7.816746764,0.37279618,-3.721975292,8.189542944,0.845779805,1.182340833,13.11518948,3.485236112,1.749210916,3.348066537,13.46313703,15.86714378,-1189.938886,-1189.663772,-1189.930592,7.4862371,-0.225691352,3.855964226,3.630272874,1.70889567,0.585173231,49.3
00002196_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1[C@H](C)c1ccccc1,-36.75978088,-4.413794994,-0.29149,0.05115,-7.931850986,1.39186311,-3.269993938,9.323714096,0.573422793,1.743913936,14.95638581,3.37013189,1.690283399,1.981510584,13.40420951,14.50058783,-1036.30962,-1036.028326,-1036.262407,7.654403552,-1.284731828,4.46956769,3.184835862,1.134693573,0.8812952,39.8
00002197_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(C(C)C)cc(C(C)C)cc1C(C)C,-100.3462372,30.907547,-0.2947,0.04317,-8.01919958,1.174716138,-3.422241721,9.193915718,0.636928745,1.570034338,14.38629711,3.282783296,1.848241526,1.979869051,13.56216764,14.4989463,-1311.534095,-1311.2526,-1311.496842,7.659873043,-1.013706284,4.336789664,3.323083379,1.273163331,0.785445179,39.7
00002198_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(C)c(C)c(C)c(C)c1C,-59.69968033,-1.104029655,-0.29158,0.05596,-7.934300012,1.522749944,-3.205775034,9.457049956,0.543350919,1.84043123,15.27283132,3.367682864,1.763949011,2.056723303,13.47787513,14.57580055,-1154.265049,-1153.985844,-1154.214095,7.597558937,-1.386529676,4.492044306,3.105514631,1.073477961,0.931551496,35.8
00002199_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(C)cc(C(C)(C)C)cc1C,-82.85163116,31.67392349,-0.29352,0.05398,-7.987090128,1.468871372,-3.259109378,9.4559615,0.561645367,1.78048295,15.07628246,3.314892748,1.786661732,1.980365353,13.50058785,14.4994426,-1193.58396,-1193.302344,-1193.534173,7.663165622,-1.354773972,4.508969797,3.154195825,1.103239959,0.906421121,36
00002200_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(C)cc(C)cc1C,-30.1231041,21.66737747,-0.29091,0.04839,-7.916068374,1.316759646,-3.299654364,9.23282802,0.589619935,1.696007784,14.79931876,3.385914502,1.718983715,1.913986656,13.43290983,14.4330639,-1075.631185,-1075.351041,-1075.587495,7.623110442,-1.188866066,4.405988254,3.217122188,1.174523691,0.851408965,39
00002201_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(C)cccc1C,-38.14541245,-4.631082058,-0.29238,0.04754,-7.956069132,1.293629956,-3.331219588,9.249699088,0.599858646,1.667059409,14.70440744,3.345913744,1.693762345,1.887980887,13.40768846,14.40705813,-1036.311421,-1036.029316,-1036.268371,7.676471997,-1.17145077,4.423961384,3.252510613,1.195628123,0.83638046,39.2
00002202_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(Cl)cc(Cl)cc1Cl,-12.24965477,-67.39198303,-0.30168,0.01642,-8.209135152,0.446811188,-3.881161982,8.65594634,0.870119669,1.149267205,13.00675294,3.092847724,1.647066456,1.82040628,13.36099257,14.33948353,-2336.498194,-2336.20756,-2336.490583,7.908558028,-0.207105965,4.057831996,3.850726031,1.82709523,0.547316847,36.2
00002203_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(F)c(F)c(F)c(F)c1F,-12.34140778,-83.31877136,-0.30851,0.02077,-8.394989014,0.565180778,-3.914904118,8.960169792,0.855255794,1.169240837,13.0722393,2.906993862,1.643408776,1.792462939,13.35733489,14.31154019,-1453.90813,-1453.608762,-1453.890661,8.146222395,-0.475355947,4.310789171,3.835433224,1.706247677,0.586081384,36.1
00002204_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(F)cccc1F,-23.53757858,-51.61746216,-0.29797,0.03371,-8.108180858,0.917296294,-3.595442282,9.025477152,0.716150791,1.39635397,13.81686162,3.193802018,1.638329842,1.832223871,13.35225596,14.35130112,-1156.175649,-1155.887016,-1156.145061,7.854108016,-0.832342303,4.34322516,3.510882857,1.419025952,0.704708747,35.5
00002205_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1,-77.82102966,65.38549805,-0.28971,0.0469,-7.883414694,1.27621466,-3.303600017,9.159629354,0.595754078,1.678544953,14.74206441,3.418568182,1.825679686,1.979314198,13.5396058,14.49839144,-1272.210531,-1271.931734,-1272.173973,7.586456686,-0.994794361,4.290625523,3.295831162,1.265841425,0.789988367,37.7
00002206_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-27.11802673,-54.9715538,-0.30989,0.00627,-8.432540746,0.170615478,-4.130962634,8.603156224,0.991778589,1.008289563,12.54453793,2.86944213,1.709130382,1.826672666,13.4230565,14.34574991,-1631.876994,-1631.577395,-1631.876673,8.152508229,-0.008734859,4.080621544,4.071886685,2.031585261,0.492226449,33.1
00002207_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(C)cc(C)c1,-38.61400223,-9.911986351,-0.29087,0.04831,-7.914979918,1.314582734,-3.300198592,9.229562652,0.590023122,1.694848833,14.79551897,3.387002958,1.689950044,1.896160772,13.40387616,14.41523802,-1036.311659,-1036.030354,-1036.269815,7.654702877,-1.138633822,4.396668349,3.258034528,1.207140059,0.828404287,36.3
00002208_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(Cl)cc(Cl)c1,-23.68096733,-47.92674255,-0.30101,0.02531,-8.190903514,0.688720534,-3.75109149,8.879624048,0.792301976,1.262145028,13.37683875,3.111079362,1.641836124,1.856144544,13.35576224,14.37522179,-1876.889273,-1876.598812,-1876.871616,7.903850455,-0.48047169,4.192161073,3.711689383,1.643142741,0.608589853,39.3
00002209_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(F)c(F)c(F)c1,-23.46274185,-51.42784119,-0.30542,0.03046,-8.310905788,0.828859244,-3.741023272,9.139765032,0.765624448,1.30612339,13.52102799,2.991077088,1.640601484,1.798506935,13.3545276,14.31758418,-1255.42291,-1255.125965,-1255.397374,8.080289173,-0.69487031,4.387579742,3.692709431,1.553943603,0.643523998,36.6
00002210_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(F)cc(F)c1,-23.26601219,-50.19390488,-0.30081,0.03099,-8.185461234,0.843281286,-3.671089974,9.02874252,0.746333256,1.339884016,13.63171694,3.116521642,1.639295754,1.831615036,13.35322187,14.35069228,-1156.177992,-1155.886393,-1156.151543,7.934817029,-0.719714319,4.327265674,3.607551355,1.503770251,0.664995201,39.9
00002211_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,-18.2745285,-47.14314651,-0.31704,-0.05106,-8.627102256,-1.389414084,-5.00825817,7.237688172,1.732780503,0.57710714,11.13084577,2.67488062,1.722042939,1.794196253,13.43596905,14.3132735,-1366.708419,-1366.402052,-1366.760467,8.336674984,1.416298947,3.460188018,4.876486966,3.436247539,0.291015123,33.8
00002212_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Br)cc1,-22.51588631,-47.55318832,-0.29594,0.03371,-8.052941716,0.917296294,-3.567822711,8.97023801,0.709532951,1.409377814,13.85956213,3.24904116,1.637048607,1.844186407,13.35097472,14.36326365,-3531.282562,-3530.996049,-3531.255889,7.796419848,-0.725809672,4.26111476,3.535305088,1.466562481,0.681866619,39.6
00002213_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C#N)cc1,-20.92694092,-47.41949081,-0.30383,0.00118,-8.267639662,0.032109452,-4.117765105,8.299749114,1.021476025,0.978975498,12.44842765,3.034343214,1.660183729,1.842583867,13.37410984,14.36166111,-1049.909001,-1049.615338,-1049.912039,7.990981358,0.082668233,3.954156562,4.036824796,2.060610673,0.485293031,39.2
00002214_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C(C)(C)C)cc1,-45.42762375,47.19013214,-0.28841,0.04598,-7.848039874,1.251180172,-3.298429851,9.099220046,0.597833629,1.67270617,14.72292115,3.453943002,1.742365974,1.93988634,13.45629209,14.45896359,-1114.936342,-1114.657987,-1114.8936,7.574429247,-1.163069659,4.368749453,3.205679794,1.176124089,0.850250419,39.4
00002215_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C(F)(F)F)cc1,-26.12211418,-53.53646088,-0.30295,0.02046,-8.24369363,0.556745244,-3.843474193,8.800438874,0.839293022,1.191478988,13.1451502,3.058289246,1.67056273,1.867249053,13.38448885,14.3863263,-1294.776489,-1294.483822,-1294.761501,7.963878804,-0.407844463,4.185861634,3.77801717,1.704955274,0.58652565,36.2
00002216_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C)cc1,-32.94782257,-34.47348785,-0.28992,0.0485,-7.889129088,1.3197529,-3.284688094,9.208881988,0.585802701,1.707059389,14.835553,3.412853788,1.664300733,1.912827281,13.37822685,14.43190453,-996.991439,-996.71113,-996.948716,7.627600323,-1.162552642,4.395076482,3.23252384,1.188740448,0.841226528,35.8
00002217_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Cl)cc1,-22.63764954,-47.57422638,-0.29542,0.03526,-8.038791788,0.959473964,-3.539658912,8.998265752,0.696199999,1.436368862,13.94805607,3.263191088,1.637031799,1.845833432,13.35095791,14.36491068,-1417.27914,-1416.992901,-1417.249622,7.788963925,-0.803226105,4.296095015,3.49286891,1.419909613,0.704270181,39.7
00002218_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(F)cc1,-22.94272232,-48.6114006,-0.29667,0.03948,-8.072806038,1.074306072,-3.499249983,9.14711211,0.669323295,1.49404631,14.13715969,3.229176838,1.640423154,1.828326037,13.35434927,14.34740328,-1056.927064,-1056.638764,-1056.890459,7.84504662,-0.996073297,4.420559958,3.424486661,1.326427987,0.753904479,36.1
00002219_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(O)cc1,-21.25063515,-45.83871078,-0.28709,0.04343,-7.812120826,1.181791102,-3.315164862,8.993911928,0.610986529,1.636697296,14.60486099,3.48986205,1.647164087,1.846300788,13.3610902,14.36537803,-1032.902347,-1032.622211,-1032.863395,7.62289275,-1.059938453,4.341415602,3.281477149,1.240159117,0.806348142,31.3
00002220_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc([N+](=O)[O-])cc1,-19.07139587,-47.19395065,-0.30917,-0.02962,-8.412948538,-0.806001668,-4.609475103,7.60694687,1.396569549,0.716040243,11.58635747,2.889034338,1.684371207,1.806096388,13.39829732,14.32517363,-1162.19468,-1161.895483,-1162.223633,8.141569246,0.787851664,3.676858791,4.464710455,2.71068874,0.368909932,36.9
00002221_LB-C,CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccccc1,-22.87340736,-46.16776276,-0.29301,0.04547,-7.973212314,1.237302358,-3.367954978,9.210514672,0.61577019,1.62398248,14.56317368,3.328770562,1.634837872,1.904929366,13.34876399,14.42400661,-957.671934,-957.388502,-957.630938,7.712581525,-1.115558554,4.41407004,3.298511485,1.232442839,0.811396658,35.8
00002222_LB-C,CC1=NN(C(C)C)[C]N1C(C)C,-92.88172913,127.4809723,-0.30166,0.09011,-8.208590924,2.452019254,-2.878285835,10.66061018,0.388557935,2.573618785,17.67668975,3.093391952,1.48156139,3.038446815,13.19548751,15.55752406,-517.445623,-517.145285,-517.359348,8.172617453,-2.347663535,5.260140494,2.912476959,0.806301851,1.240230316,26.4
00002223_LB-C,CC1=NN(C(C)C)[C]O1,-7.108778477,-190.3303528,-0.32666,0.0694,-8.888875924,1.88847116,-3.500202382,10.77734708,0.568387406,1.7593634,15.00703905,2.413106952,1.322227451,2.449559922,13.03615357,14.96863717,-419.35073,-419.018613,-419.278399,9.037368534,-1.968227773,5.502798154,3.53457038,1.135166821,0.880927791,28.5
00002224_LB-C,CC1=NN(C)[C]N1C,-0.226177126,-190.5916595,-0.30582,0.08962,-8.321790348,2.438685668,-2.94155234,10.76047602,0.402060753,2.487186311,17.39330874,2.980192528,1.381817738,1.571198152,13.09574385,14.0902754,-360.170474,-359.834416,-360.078588,9.144608661,-2.5003467,5.822477681,3.32213098,0.947754105,1.055126002,25.3
00002226_LB-C,CC1=NN(C2CCCCC2)[C]N1C1CCCCC1,-32.68907928,170.2171173,-0.29855,0.09208,-8.12396347,2.505625712,-2.809168879,10.62958918,0.371201072,2.69395774,18.07123793,3.178019406,1.685724094,3.063504025,13.39965021,15.58258127,-750.925717,-750.632855,-750.83558,7.969185027,-2.452753962,5.210969494,2.758215533,0.729974809,1.369910287,32.6
00002227_LB-C,CC1=NN(C2CCCCC2)[C]O1,-103.5000992,137.0213318,-0.32456,0.06986,-8.831731984,1.900988404,-3.46537179,10.73272039,0.559448174,1.787475671,15.09920908,2.470250892,1.447904549,2.455314991,13.16183066,14.97439224,-536.087536,-535.761032,-536.016616,8.884630946,-1.929832488,5.407231717,3.477399229,1.118160459,0.894326026,32.1
00002228_LB-C,CC1=NN(Cc2ccccc2)[C]N1Cc1ccccc1,63.34312057,-41.40176392,-0.31022,0.0436,-8.441520508,1.18641704,-3.627551734,9.627937548,0.683382683,1.463308956,14.03638295,2.860462368,1.598032291,2.790919693,13.31195841,15.30999694,-822.273445,-821.968883,-822.231718,8.287558407,-1.135450088,4.711504247,3.576054159,1.357121068,0.736853936,30.1
00002229_LB-C,CC1=NN(Cc2ccccc2)[C]O1,123.1710739,-118.842453,-0.33064,0.04306,-8.997177296,1.171722884,-3.912727206,10.16890018,0.75275762,1.328448858,13.59422517,2.30480558,1.412568779,1.571293238,13.12649489,14.09037048,-571.763806,-571.431805,-571.720787,9.034212011,-1.170607217,5.102409614,3.931802397,1.514879367,0.660118569,24.7
00002230_LB-C,CC1=NN(Cc2ccccn2)[C]N1Cc1ccccn1,74.84336853,-83.8084259,-0.31518,0.0242,-8.576489052,0.65851588,-3.958986586,9.235004932,0.848595908,1.178417184,13.10232524,2.725493824,1.581937398,1.665190912,13.29586351,14.18426816,-854.353077,-854.021295,-854.329322,9.028252715,-0.646406807,4.837329761,4.190922954,1.815447372,0.550828416,28.8
00002231_LB-C,CC1=NN(Cc2ccccn2)[C]O1,66.13665009,-164.3733063,-0.33526,0.02727,-9.122893964,0.742054878,-4.190419543,9.864948842,0.890000355,1.123595057,12.9225832,2.179088912,1.402409583,2.247445771,13.1163357,14.76652302,-587.80323,-587.464251,-587.774458,9.224093161,-0.782926401,5.003509781,4.22058338,1.780082867,0.5617716,24.1
00002232_LB-C,CC1=NN([C@H](C)C2CCCCC2)[C]N1[C@H](C)C1CCCCC1,76.13226318,79.34037018,-0.29813,0.08906,-8.112534682,2.423447284,-2.844543699,10.53598197,0.383990257,2.604232739,17.7770619,3.189448194,1.762326811,3.079925758,13.47625293,15.599003,-908.191701,-907.900955,-908.108647,7.911605704,-2.260015616,5.08581066,2.825795044,0.785038823,1.273822351,36.4
00002233_LB-C,CC1=NN([C@H](C)C2CCCCC2)[C]O1,-76.55821228,139.9433594,-0.32552,0.06894,-8.857854928,1.875953916,-3.490950506,10.73380884,0.567679917,1.761556062,15.014228,2.444127948,1.532125932,2.482941321,13.24605205,15.00201857,-614.730114,-614.402849,-614.661393,8.905338821,-1.869994619,5.38766672,3.517672101,1.148365113,0.870803186,29.1
00002234_LB-C,CC1=NN([C@H](C)c2cccc3ccccc23)[C]N1[C@H](C)c1cccc2ccccc12,-75.42593384,-42.5789032,-0.2844,0.00911,-7.73892216,0.247895854,-3.745513153,7.986818014,0.878251436,1.138626092,12.97186456,3.563060716,1.765882939,1.914711642,13.47980905,14.43378889,-1208.18108,-1207.902019,-1208.177438,7.593640495,-0.099103919,3.846372207,3.747268288,1.825358919,0.547837464,36.9
00002235_LB-C,CC1=NN([C@H](C)c2cccc3ccccc23)[C]O1,82.39742279,-46.18012238,-0.29314,0.01012,-7.976749796,0.275379368,-3.850685214,8.252129164,0.898421263,1.113063594,12.88805431,3.32523308,1.549089399,1.760441402,13.26301551,14.27951865,-764.71894,-764.428538,-764.711845,7.902244983,-0.193064883,4.047654933,3.85459005,1.835366984,0.544850163,29.7
00002236_LB-C,CC1=NN([C@H](C)c2ccccc2)[C]N1[C@H](C)c1ccccc1,2.689007759,3.927325487,-0.30587,0.04153,-8.323150918,1.130089442,-3.596530738,9.45324036,0.684158704,1.461649167,14.0309411,2.978831958,1.660273655,2.913057346,13.37419977,15.43213459,-900.908919,-900.61024,-900.870615,8.127473741,-1.042305466,4.584889603,3.542584138,1.368615546,0.730665382,28.2
00002237_LB-C,CC1=NN([C@H](C)c2ccccc2)[C]O1,112.9425735,-102.1608734,-0.32781,0.04719,-8.920169034,1.284105966,-3.818031534,10.204275,0.714277339,1.400016415,13.82886946,2.381813842,1.457058155,2.323374823,13.17098427,14.84245207,-611.082396,-610.752419,-611.036195,8.979136138,-1.257193891,5.118165015,3.860971123,1.45629322,0.686674899,30.6
00002238_LB-C,CC1=NN(c2c(C(C)C)cc(C(C)C)cc2C(C)C)[C]N1c1c(C(C)C)cc(C(C)C)cc1C(C)C,-116.6561661,74.03973389,-0.30633,0.04768,-8.335668162,1.297439552,-3.519114305,9.633107714,0.64279181,1.55571366,14.33934476,2.966314714,1.941265539,2.770115151,13.65519165,15.2891924,-1451.358729,-1451.067799,-1451.323867,7.916612602,-0.948643827,4.432628214,3.483984388,1.369181739,0.730363232,45.3
00002239_LB-C,CC1=NN(c2c(C(C)C)cc(C(C)C)cc2C(C)C)[C]O1,43.13874054,130.0869141,-0.31737,0.04949,-8.636082018,1.346692186,-3.644694916,9.982774204,0.665336146,1.502999658,14.1665145,2.665900858,1.69391641,1.8550517,13.40784252,14.37412895,-886.300822,-885.993287,-886.261609,8.368457899,-1.067040628,4.717749264,3.650708635,1.412503378,0.707962909,32.1
00002240_LB-C,CC1=NN(c2c(C)c(C)c(C)c(C)c2C)[C]N1c1c(C)c(C)c(C)c(C)c1C,-97.07879639,50.02653885,-0.2931,0.05715,-7.97566134,1.55513151,-3.210264915,9.53079285,0.540658106,1.849597719,15.30288495,3.326321536,1.79997605,3.078115096,13.51390217,15.59719234,-1136.81789,-1136.52957,-1136.770018,7.845590848,-1.302664141,4.574127494,3.271463354,1.169892235,0.854779586,32.9
00002241_LB-C,CC1=NN(c2c(C)c(C)c(C)c(C)c2C)[C]O1,90.46790314,26.05894661,-0.30238,0.05585,-8.228183132,1.51975669,-3.354213221,9.747939822,0.577083288,1.732852121,14.9201181,3.073799744,1.565702745,3.026179972,13.27962886,15.54525722,-729.034476,-728.708436,-728.986296,8.872004856,-1.311045252,5.091525054,3.780479802,1.403511461,0.712498635,26.5
00002242_LB-C,CC1=NN(c2c(C)cc(C(C)(C)C)cc2C)[C]N1c1c(C)cc(C(C)(C)C)cc1C,-91.40634155,60.9045105,-0.30501,0.04706,-8.299749114,1.280568484,-3.509590315,9.580317598,0.642840076,1.555596855,14.3389618,3.002233762,1.840166596,2.827493733,13.55409271,15.34657098,-1215.456586,-1215.161938,-1215.419972,8.017784587,-0.9963182,4.507051393,3.510733194,1.367329378,0.731352676,34
00002243_LB-C,CC1=NN(c2c(C)cc(C(C)(C)C)cc2C)[C]O1,24.06592369,95.97470093,-0.31765,0.04607,-8.64370121,1.253629198,-3.695036006,9.897330408,0.68974615,1.449808745,13.99212061,2.658281666,1.604556074,1.768268932,13.31848219,14.28734618,-768.353745,-768.043957,-768.315692,8.429765183,-1.035475404,4.732620294,3.69714489,1.444113354,0.692466417,27
00002244_LB-C,CC1=NN(c2c(C)cc(C)cc2C)[C]N1c1c(C)cc(C)cc1C,-3.908690214,30.30858612,-0.30531,0.04722,-8.307912534,1.284922308,-3.511495113,9.592834842,0.642698333,1.55593993,14.34008662,2.994070342,1.712753238,2.832582266,13.42667935,15.35165951,-979.558947,-979.262846,-979.512649,8.057322751,-1.259833397,4.658578074,3.398744677,1.239805923,0.806577853,34
00002245_LB-C,CC1=NN(c2c(C)cc(C)cc2C)[C]O1,111.9527359,-40.28364563,-0.31946,0.04604,-8.692953844,1.252812856,-3.720070494,9.9457667,0.69571934,1.437361222,13.95130966,2.609029032,1.502933045,1.694870352,13.21685916,14.2139476,-650.404985,-650.091096,-650.353395,8.541359135,-1.403836126,4.97259763,3.568761504,1.280624296,0.780869146,27
00002246_LB-C,CC1=NN(c2c(C)cccc2C)[C]N1c1c(C)cccc1C,3.039745331,2.627439737,-0.3104,0.0425,-8.44641856,1.1564845,-3.64496703,9.60290306,0.691758761,1.445590654,13.97829101,2.855564316,1.655644648,2.780130688,13.36957076,15.29920793,-900.919308,-900.618542,-900.882352,8.184263932,-1.005624498,4.594944215,3.589319717,1.401890363,0.713322544,34
00002248_LB-C,CC1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,45.96519852,-128.3157196,-0.32588,0.00597,-8.867651032,0.162452058,-4.352599487,9.03010309,1.048998118,0.953290557,12.36421596,2.434331844,1.552121241,2.429310062,13.26604736,14.94838731,-3501.282186,-3500.966291,-3501.28214,8.595945203,-0.001251724,4.298598464,4.297346739,2.14804769,0.465539012,33.6
00002249_LB-C,CC1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]O1,59.4835968,-170.6882172,-0.34085,0.0078,-9.27500569,0.21224892,-4.531378385,9.48725461,1.082156583,0.924080688,12.2684473,2.026977186,1.39539951,1.485719376,13.10932562,14.00479662,-1911.265298,-1910.918838,-1911.259246,9.427661644,-0.164683393,4.796172518,4.631489126,2.236230185,0.447181156,26.6
00002250_LB-C,CC1=NN(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,26.64392281,-119.7092896,-0.3423,0.00485,-9.31446222,0.13197529,-4.591243465,9.44643751,1.115738951,0.896266998,12.17725621,1.987520656,1.547270468,1.611712259,13.26119658,14.1307895,-1736.10146,-1735.748653,-1736.09836,9.6003724,-0.08435534,4.84236387,4.75800853,2.337561342,0.42779626,32.7
00002251_LB-C,CC1=NN(c2c(F)c(F)c(F)c(F)c2F)[C]O1,30.366745,-168.1688843,-0.35036,0.0097,-9.533786104,0.26395058,-4.634917762,9.797736684,1.096297204,0.912161407,12.22936826,1.768196772,1.38164569,1.897329763,13.0955718,14.41640701,-1028.675634,-1028.322057,-1028.665465,9.621325178,-0.276712727,4.949018952,4.672306226,2.205532619,0.453405219,26.1
00002252_LB-C,CC1=NN(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,52.85361099,-109.1336136,-0.31882,0.02411,-8.675538548,0.656066854,-4.009735847,9.331605402,0.861479931,1.160793146,13.04454236,2.626444328,1.533144025,2.603501519,13.24707014,15.12257876,-1140.639048,-1140.326531,-1140.616682,8.504025094,-0.608610172,4.556317633,3.947707461,1.710196199,0.584728232,32.5
00002253_LB-C,CC1=NN(c2c(F)cccc2F)[C]O1,33.53633499,-163.1291809,-0.33741,0.0235,-9.181398474,0.6394679,-4.270965287,9.820866374,0.928693243,1.07678182,12.76909942,2.120584402,1.370091402,2.198832806,13.08401752,14.71791005,-730.944795,-730.604171,-730.920934,9.268855914,-0.649291215,4.959073565,4.309782349,1.872751398,0.533973704,25.9
00002254_LB-C,CC1=NN(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C]N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1,-110.2062759,85.05224609,-0.29179,0.03661,-7.940014406,0.996209354,-3.471902526,8.93622376,0.674451954,1.482685304,14.09991103,3.36196847,1.910136302,2.036064224,13.62406242,14.55514147,-1372.71504,-1372.435244,-1372.688487,7.613640874,-0.722544304,4.168092589,3.445548285,1.424128991,0.702183585,39.6
00002255_LB-C,CC1=NN(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C]O1,34.79304504,129.9000854,-0.3053,0.03212,-8.30764042,0.874030168,-3.716805126,9.181670588,0.752294488,1.329266685,13.59690653,2.994342456,1.671483931,1.849652666,13.38541005,14.36872991,-846.984844,-846.687837,-846.960182,8.08197628,-0.671087547,4.376531913,3.705444367,1.568629936,0.63749899,31.9
00002256_LB-C,CC1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,11.6172123,-103.4899597,-0.34209,-0.01337,-9.308747826,-0.363816418,-4.836282122,8.944931408,1.307423372,0.764863182,11.74643033,1.99323505,1.685621155,1.72398408,13.39954727,14.24306133,-2092.04938,-2091.715091,-2092.06792,9.096471695,0.504499356,4.295986169,4.800485525,2.682115395,0.372840036,38.1
00002257_LB-C,CC1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]O1,19.16359329,-145.2641296,-0.34728,-0.00289,-9.449974992,-0.078640946,-4.764307969,9.371334046,1.211067192,0.825718017,11.94595146,1.852007884,1.502284458,1.537519226,13.21621057,14.05659647,-1206.652194,-1206.307831,-1206.657999,9.370599338,0.157962177,4.606318581,4.764280758,2.463829926,0.405872171,30
00002259_LB-C,CC1=NN(c2cc(C)cc(C)c2)[C]O1,112.6749115,-103.4275589,-0.30908,0.03281,-8.410499512,0.892806034,-3.758846739,9.303305546,0.759349929,1.316915907,13.55641277,2.891483364,1.460892899,1.694789496,13.17481901,14.21386674,-611.086638,-610.781022,-611.038173,8.316239222,-1.318800501,4.817519862,3.498719361,1.270470856,0.787109752,28
00002260_LB-C,CC1=NN(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,60.94819641,-111.3683243,-0.3241,0.0046,-8.81921474,0.12517244,-4.34702115,8.94438718,1.056338042,0.946666654,12.34249857,2.482768136,1.545529753,1.666864575,13.25945587,14.18594182,-2582.07889,-2581.762468,-2582.080682,8.610285611,0.048762829,4.280761391,4.32952422,2.189421257,0.456741706,35.6
00002261_LB-C,CC1=NN(c2cc(Cl)cc(Cl)c2)[C]O1,59.8214798,-170.325119,-0.33191,0.00865,-9.031735774,0.23537861,-4.398178582,9.267114384,1.043689224,0.958139623,12.38011431,2.270247102,1.388599217,1.520618829,13.10252533,14.03969607,-1451.666883,-1451.338211,-1451.662512,8.943625261,-0.118941029,4.531283145,4.412342116,2.148261577,0.465492662,28.3
00002262_LB-C,CC1=NN(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,41.23548508,-113.7522125,-0.32341,0.00747,-8.800438874,0.203269158,-4.298584858,9.003708032,1.026123444,0.974541617,12.43389055,2.501544002,1.546420885,1.642455161,13.260347,14.16153241,-1339.139108,-1338.818763,-1339.135589,8.717035933,-0.095756917,4.406396425,4.310639508,2.108481759,0.474274912,34.9
00002263_LB-C,CC1=NN(c2cc(F)c(F)c(F)c2)[C]O1,33.1695137,-163.1515045,-0.33002,0.01197,-8.980306228,0.325720458,-4.327292885,9.306026686,1.006093381,0.993943523,12.49750242,2.321676648,1.387427241,1.493020708,13.10135336,14.01209795,-830.19729,-829.866143,-830.186801,9.010973476,-0.285420375,4.648196925,4.362776551,2.047441141,0.488414529,27.8
00002264_LB-C,CC1=NN(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,53.53998947,-108.9255371,-0.32368,0.00953,-8.807785952,0.259324642,-4.274230655,9.067110594,1.007434921,0.992619949,12.4931629,2.494196924,1.542339571,1.668911088,13.25626569,14.18798833,-1140.6575,-1140.338084,-1140.651679,8.691756542,-0.158397559,4.425077051,4.266679492,2.056975921,0.486150562,35
00002266_LB-C,CC1=NN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,28.94219971,-81.90072632,-0.36039,-0.0709,-9.806716446,-1.92928826,-5.868002353,7.877428186,2.185576993,0.45754508,10.73884475,1.49526643,1.698315337,1.660489816,13.41224145,14.17956706,-1561.71056,-1561.359131,-1561.782327,9.562875091,1.952880544,3.804997273,5.757877817,4.356528346,0.22954057,38.4
00002267_LB-C,CC1=NN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]O1,65.52136993,-171.170105,-0.36091,-0.05653,-9.820866374,-1.538260442,-5.679563408,8.282605932,1.947300208,0.513531502,10.9224041,1.481116502,1.524414233,1.756917746,13.23834035,14.27599499,-941.483031,-941.121514,-941.53833,9.837383694,1.504763209,4.166310243,5.671073451,3.859659053,0.259090243,30
00002268_LB-C,CC1=NN(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,61.20345306,-104.3667374,-0.30528,0.01557,-8.307096192,0.423681498,-3.941707347,8.73077769,0.889786532,1.123865066,12.92346846,2.994886684,1.533800391,1.661834732,13.24772651,14.18091198,-5890.867108,-5890.566711,-5890.85768,8.174222926,-0.256549079,4.215386003,3.958836923,1.858950731,0.537937872,34.5
00002269_LB-C,CC1=NN(c2ccc(Br)cc2)[C]O1,61.20780563,-168.9494171,-0.3147,0.01709,-8.56342758,0.465042826,-4.049192377,9.028470406,0.908014213,1.101304347,12.84949997,2.738555296,1.374448202,1.514650643,13.08837432,14.03372789,-3106.061176,-3105.747153,-3106.048068,8.545005462,-0.356687031,4.450846247,4.094159216,1.88302839,0.531059439,27.6
00002270_LB-C,CC1=NN(c2ccc(C#N)cc2)[C]N1c1ccc(C#N)cc1,59.03069687,-96.3010025,-0.32738,-0.02065,-8.908468132,-0.56191541,-4.735191771,8.346552722,1.343191726,0.744495355,11.67965155,2.393514744,1.582200826,1.671302564,13.29612694,14.19037981,-928.118253,-927.796354,-928.142287,8.759322449,0.653998788,4.052661831,4.706660618,2.733099269,0.36588499,34.7
00002271_LB-C,CC1=NN(c2ccc(C#N)cc2)[C]O1,61.12280273,-167.4012146,-0.33292,-0.0113,-9.059219288,-0.30748882,-4.683354054,8.751730468,1.253112472,0.798012966,11.85511656,2.242763588,1.415371572,1.520559113,13.12929769,14.03963636,-624.687013,-624.355173,-624.699562,9.029830976,0.341475859,4.344177559,4.685653417,2.526985563,0.395728418,27.6
00002272_LB-C,CC1=NN(c2ccc(C(C)(C)C)cc2)[C]N1c1ccc(C(C)(C)C)cc1,-59.45630264,66.25192261,-0.29152,0.03642,-7.932667328,0.991039188,-3.47081407,8.923706516,0.674974591,1.481537251,14.09614698,3.369315548,1.758954567,1.876383499,13.47288068,14.39546075,-1058.175196,-1057.89238,-1058.145972,7.695819302,-0.795225954,4.245522628,3.450296674,1.402011976,0.713260669,34.3
00002273_LB-C,CC1=NN(c2ccc(C(C)(C)C)cc2)[C]O1,86.17453003,18.2437191,-0.30665,0.03249,-8.34437581,0.884098386,-3.730138712,9.228474196,0.7538589,1.326508184,13.5878624,2.957607066,1.54271225,1.684235008,13.25663836,14.20331225,-689.715377,-689.413546,-689.671378,8.213244073,-1.197274389,4.705259231,3.507984842,1.307681155,0.764712404,27.5
00002274_LB-C,CC1=NN(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,34.57029724,-93.65315247,-0.32592,0.0009,-8.868739488,0.02449026,-4.422124614,8.893229748,1.099442309,0.909552044,12.2208131,2.433243388,1.612616719,1.704686108,13.32654283,14.22376335,-1417.846874,-1417.527516,-1417.850055,8.690178281,0.086559463,4.301809409,4.388368872,2.238335027,0.446760645,34.7
00002275_LB-C,CC1=NN(c2ccc(C(F)(F)F)cc2)[C]O1,68.89725494,-157.503479,-0.33466,0.00608,-9.106567124,0.165445312,-4.470560906,9.272012436,1.077754962,0.927854694,12.28082091,2.195415752,1.442097985,1.534403304,13.1560241,14.05348055,-869.551122,-869.218353,-869.523353,9.055110367,-0.755633367,4.905371867,4.1497385,1.75525221,0.569718696,27.6
00002276_LB-C,CC1=NN(c2ccc(C)cc2)[C]N1c1ccc(C)cc1,67.02813721,-53.39543152,-0.29178,0.03624,-7.939742292,0.986141136,-3.476800578,8.925883428,0.677139824,1.476799865,14.08061479,3.362240584,1.597178391,1.761816208,13.31110451,14.28089345,-822.277708,-821.991746,-822.246249,7.781426367,-0.856043433,4.3187349,3.462691467,1.388164876,0.720375524,34.4
00002277_LB-C,CC1=NN(c2ccc(C)cc2)[C]O1,123.5798416,-118.8606186,-0.30689,0.03224,-8.350906546,0.877295536,-3.736805505,9.228202082,0.756578327,1.321740214,13.57222994,2.95107633,1.413255856,1.600174916,13.12718197,14.11925216,-571.766577,-571.461391,-571.721496,8.30453832,-1.226717123,4.765627722,3.538910598,1.313980965,0.761046032,27.6
00002278_LB-C,CC1=NN(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,61.2087326,-104.3904037,-0.30496,0.01748,-8.298388544,0.475655272,-3.911366636,8.774043816,0.871820866,1.147024622,12.99940032,3.003594332,1.53350575,1.665243455,13.24743186,14.1843207,-1662.860337,-1662.559874,-1662.847787,8.176018878,-0.34150307,4.258760974,3.917257904,1.801569703,0.555071501,34.6
00002279_LB-C,CC1=NN(c2ccc(Cl)cc2)[C]O1,61.08508682,-169.0482178,-0.31516,0.01846,-8.575944824,0.502322444,-4.03681119,9.078267268,0.897519543,1.114181867,12.89172073,2.726038052,1.374394378,1.516626599,13.08832049,14.03570384,-992.057788,-991.742898,-992.042235,8.568597746,-0.423218904,4.495908325,4.072689421,1.844654953,0.542106803,27.5
00002280_LB-C,CC1=NN(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,60.95514297,-104.2627945,-0.30445,0.0266,-8.28451073,0.72382324,-3.780343745,9.00833397,0.79320987,1.2607004,13.37210233,3.017472146,1.531748081,1.673467827,13.2456742,14.19254507,-942.148423,-941.847484,-942.123637,8.188971505,-0.67446176,4.431716632,3.757254872,1.592719633,0.627856893,34.5
00002281_LB-C,CC1=NN(c2ccc(F)cc2)[C]O1,61.31117249,-168.7113647,-0.31631,0.02629,-8.607237934,0.715387706,-3.945925114,9.32262564,0.835082605,1.197486326,13.1648461,2.694744942,1.372797646,1.522860534,13.08672376,14.04193778,-631.701802,-631.384674,-631.676959,8.629496859,-0.67601281,4.652754835,3.976742024,1.699474579,0.588417157,27.6
00002282_LB-C,CC1=NN(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,67.98277283,-99.41242218,-0.28275,0.03819,-7.69402335,1.039203366,-3.327409992,8.733226716,0.633881245,1.577582563,14.41104503,3.607959526,1.550306139,1.71682009,13.26423225,14.23589734,-894.104584,-893.824768,-894.069222,7.614185102,-0.962249527,4.288217315,3.325967788,1.289820561,0.775301643,34.3
00002283_LB-C,CC1=NN(c2ccc(O)cc2)[C]O1,64.09958649,-168.6534729,-0.29656,0.03625,-8.069812784,0.98641325,-3.541699767,9.056226034,0.692542191,1.443955347,13.97292943,3.232170092,1.370713647,1.583637617,13.08463976,14.10271486,-607.679886,-607.382426,-607.63745,8.094303044,-1.15474297,4.624523007,3.469780037,1.30168814,0.768233165,27.5
00002284_LB-C,CC1=NN(c2ccc([N+](=O)[O-])cc2)[C]N1c1ccc([N+](=O)[O-])cc1,73.69875336,-108.2527847,-0.33778,-0.04634,-9.191466692,-1.260976276,-5.226221484,7.930490416,1.722049304,0.580703466,11.14263683,2.110516184,1.618924409,1.668595936,13.33285052,14.18767318,-1152.682179,-1152.351663,-1152.727583,8.993803082,1.235506406,3.879148338,5.114654744,3.371834597,0.296574453,34.9
00002285_LB-C,CC1=NN(c2ccc([N+](=O)[O-])cc2)[C]O1,65.21807098,-170.0928802,-0.34305,-0.03568,-9.33487077,-0.970902752,-5.152886761,8.363968018,1.587299348,0.630000889,11.30426535,1.967112106,1.45172768,1.505221216,13.16565379,14.02429846,-736.969005,-736.628372,-737.001912,9.269100816,0.89544554,4.186827638,5.082273178,3.084614759,0.324189592,27.7
00002286_LB-C,CC1=NN(c2ccccc2)[C]N1c1ccccc1,68.84411621,-98.12181091,-0.30181,0.03128,-8.212672634,0.851172592,-3.680750021,9.063845226,0.747360551,1.33804226,13.62567849,3.089310242,1.528551486,1.714898566,13.2424776,14.23397581,-743.638599,-743.341455,-743.610525,8.085704242,-0.763932844,4.424818543,3.660885699,1.514421888,0.660317979,34.4
00002287_LB-C,CC1=NN(c2ccccc2)[C]O1,62.5411911,-167.9685059,-0.31658,0.02807,-8.614585012,0.763823998,-3.925380507,9.37840901,0.821493929,1.21729445,13.22978982,2.687397864,1.369588756,1.559457144,13.08351487,14.07853439,-532.446952,-532.130529,-532.420313,8.610312822,-0.724884485,4.667598653,3.942714169,1.66520262,0.60052752,27.6
00002288_LB-C,CCN1[C]N(CC)C(C#N)=C1C#N,-11.55104256,-181.6806946,-0.33797,-0.02496,-9.196636858,-0.679196544,-4.937916701,8.517440314,1.43135851,0.698636989,11.52929846,2.105346018,1.461293152,1.543034815,13.17521927,14.06211206,-567.920734,-567.574974,-567.946295,9.408613664,0.695550595,4.356531534,5.05208213,2.92934111,0.341373695,27.5
00002289_LB-C,CCN1[C]N(CC)C(C#N)=N1,-8.150444031,-187.1467896,-0.33214,0.00538,-9.037994396,0.146397332,-4.445798532,9.184391728,1.076017072,0.929353285,12.28573425,2.26398848,1.396549271,2.280777774,13.11047539,14.79985502,-491.717318,-491.385108,-491.710352,9.039899194,-0.189554612,4.614726903,4.425172291,2.121701914,0.471319743,26.6
00002290_LB-C,CCN1[C]N(CC)C(C(C)C)=C1C(C)C,-48.20063019,152.7595062,-0.28216,0.09367,-7.677968624,2.548891838,-2.564538393,10.22686046,0.321548201,3.109953645,19.43513896,3.624014252,1.619273195,1.90915785,13.33319931,14.4282351,-619.34797,-619.073136,-619.257632,7.478617908,-2.458223453,4.96842068,2.510197227,0.63411399,1.57700353,28.3
00002291_LB-C,CCN1[C]N(CC)C(C(C)C)=N1,-92.91972351,127.4745483,-0.30298,0.08966,-8.244509972,2.439774124,-2.902367924,10.6842841,0.394211699,2.536708076,17.55567281,3.057472904,1.487802136,2.999226359,13.20172825,15.5183036,-517.441539,-517.139403,-517.356306,8.22154355,-2.319309256,5.270426403,2.951117147,0.826222752,1.210327357,28.4
00002292_LB-C,CCN1[C]N(CC)C(C(F)(F)F)=C1C(F)(F)F,-7.298176765,-179.2021637,-0.32537,0.03117,-8.853773218,0.848179338,-4.00279694,9.701952556,0.825729834,1.21104986,13.20931606,2.448209658,1.494272515,1.608449446,13.20819863,14.12752669,-1057.637665,-1057.291595,-1057.568066,9.417049198,-1.893886229,5.655467713,3.761581485,1.250957125,0.799387908,30.5
00002293_LB-C,CCN1[C]N(CC)C(C(F)(F)F)=N1,-8.439133644,-183.7713165,-0.32571,0.04678,-8.863025094,1.272949292,-3.795037901,10.13597439,0.710455262,1.407548165,13.85356336,2.438957782,1.405214097,2.439561912,13.11914021,14.95863916,-736.581507,-736.254132,-736.535391,8.908332075,-1.254880922,5.081606499,3.826725576,1.440866057,0.694027037,27.4
00002294_LB-C,CCN1[C]N(CC)C(C)=C1C,-96.09473419,126.5918808,-0.28326,0.09986,-7.707901164,2.717330404,-2.49528538,10.42523157,0.29862402,3.348692442,20.21787765,3.594081712,1.494058948,1.821815995,13.20798506,14.34089324,-462.08916,-461.807644,-461.992786,7.660444482,-2.622471464,5.141457973,2.518986509,0.61707137,1.620558088,27.9
00002295_LB-C,CCN1[C]N(CC)C(C)=N1,-107.9048157,118.9383163,-0.30424,0.0903,-8.278796336,2.45718942,-2.910803458,10.73598576,0.394597057,2.53423076,17.54755058,3.02318654,1.39492452,2.976497224,13.10885064,15.49557447,-438.809142,-438.503646,-438.720537,8.312973854,-2.411066097,5.362019976,2.950953879,0.812019429,1.231497628,26.7
00002296_LB-C,CCN1[C]N(CC)C(CCO)=C1CCO,-70.89655304,131.1021729,-0.28563,0.0837,-7.772392182,2.27759418,-2.747399001,10.04998636,0.375532911,2.662882454,17.96935324,3.529590694,1.58511153,1.84688411,13.29903765,14.36596136,-691.165611,-690.885363,-691.088956,7.625940427,-2.085889867,4.855915147,2.77002528,0.790071472,1.265708276,29.5
00002297_LB-C,CCN1[C]N(CC)C(CCO)=N1,-106.2574463,123.7342606,-0.30259,0.07623,-8.233897526,2.074325022,-3.079786252,10.30822255,0.46007366,2.173564988,16.36505716,3.06808535,1.479632204,3.021001164,13.19355832,15.54007841,-553.34655,-553.044142,-553.275281,8.228945051,-1.939329267,5.084137159,3.144807892,0.972615054,1.028155996,28.5
00002298_LB-C,CCN1[C]N(CC)C(Cc2ccccc2)=C1Cc1ccccc1,-20.22648048,24.39631653,-0.28957,0.04701,-7.879605098,1.279207914,-3.300198592,9.158813012,0.59458091,1.68185689,14.75292307,3.422377778,1.694874919,1.887615426,13.40880103,14.40669267,-924.190659,-923.912053,-924.145369,7.581259308,-1.232404306,4.406831807,3.174427501,1.143337255,0.874632569,27.8
00002299_LB-C,CCN1[C]N(CC)C(Cc2ccccc2)=N1,107.8440704,27.7748661,-0.30253,0.05215,-8.232264842,1.41907451,-3.406595166,9.651339352,0.601206227,1.66332276,14.69215632,3.069718034,1.548951774,2.908399631,13.26287789,15.42747688,-669.854875,-669.553745,-669.804149,8.194168882,-1.380325476,4.787247179,3.406921703,1.212295402,0.824881459,26.7
00002300_LB-C,CCN1[C]N(CC)C(Cl)=C1Cl,-9.441156387,-185.6765747,-0.30272,0.08057,-8.237435008,2.192422498,-3.022506255,10.42985751,0.437951528,2.283357715,16.72502805,3.064547868,1.351376001,1.616557949,13.06530212,14.13563519,-1302.658322,-1302.356027,-1302.58212,8.225870163,-2.073563103,5.149716633,3.07615353,0.918761285,1.088422005,27.8
00002301_LB-C,CCN1[C]N(CC)C(Cl)=N1,-7.303920269,-187.7296295,-0.31722,0.07191,-8.632000308,1.956771774,-3.337614267,10.58877208,0.526013258,1.901092768,15.4717187,2.669982568,1.33718734,2.636141595,13.05111346,15.15521884,-859.090597,-858.772416,-859.020191,8.658150463,-1.915845828,5.286998146,3.371152317,1.074775102,0.93042721,26.7
00002302_LB-C,CCN1[C]N(CC)C(F)=C1F,-8.536346436,-184.0096893,-0.30422,0.09328,-8.278252108,2.538279392,-2.869986358,10.8165315,0.380751523,2.626384764,17.84969043,3.023730768,1.347161981,1.636275247,13.0610881,14.15535249,-581.933664,-581.624459,-581.84331,8.413900937,-2.458658836,5.436279886,2.977621051,0.815468234,1.226289336,27.1
00002303_LB-C,CCN1[C]N(CC)C(F)=N1,-7.416353703,-187.6074066,-0.31866,0.08473,-8.671184724,2.305621922,-3.182781401,10.97680665,0.461431898,2.167167039,16.34408059,2.630798152,1.337218257,1.550217953,13.05114437,14.0692952,-498.734738,-498.386014,-498.649994,9.489268254,-2.306002882,5.897635568,3.591632686,1.093643817,0.914374483,26.4
00002304_LB-C,CCN1[C]N(CC)C(c2ccccc2)=C1c1ccccc1,3.310582876,0.645457804,-0.27589,0.02376,-7.507353146,0.646542864,-3.430405141,8.15389601,0.721598572,1.385812055,13.78229847,3.79462973,1.638641306,1.860903275,13.35256742,14.37998052,-845.555828,-845.289906,-845.538069,7.236109911,-0.483247253,3.859678582,3.376431329,1.476844286,0.677119456,31.1
00002305_LB-C,CCN1[C]N(CC)C(c2ccccc2)=N1,113.0326004,-37.17937469,-0.30408,0.02309,-8.274442512,0.628311226,-3.823065643,8.902753738,0.820860115,1.218234364,13.23287146,3.027540364,1.516589997,2.803880674,13.23051611,15.32295792,-630.539797,-630.238482,-630.520319,8.199202991,-0.530023649,4.36461332,3.834589671,1.684465137,0.593660254,28.1
00002306_LB-C,CCN1[C]N(CC)C=C1,-16.2551136,-183.0271606,-0.29469,0.09606,-8.018927466,2.613927084,-2.702500191,10.63285455,0.343440571,2.911711905,18.78517556,3.28305541,1.348302649,3.365643443,13.06222876,15.88472069,-383.444848,-383.150449,-383.349117,8.011008949,-2.604974533,5.307991741,2.703017208,0.688236002,1.452989959,27.3
00002307_LB-C,CCN1[C]N(CC)CC1,-108.3741608,121.6259308,-0.28417,0.1005,-7.732663538,2.7347457,-2.498958919,10.46740924,0.298297102,3.352362439,20.22991026,3.569319338,1.394693694,3.317555104,13.10861981,15.83663235,-384.649614,-384.364097,-384.553088,7.769317294,-2.626607596,5.197962445,2.571354849,0.636005534,1.572313364,32.9
00002308_LB-C,CCN1[C]N(CC)N=C1,-7.859675884,-187.7856445,-0.30992,0.08061,-8.433357088,2.193510954,-3.119923067,10.62686804,0.4579863,2.183471428,16.39753682,2.868625788,1.335041981,2.842104646,13.0489681,15.36118189,-399.483419,-399.170121,-399.401821,8.525277197,-2.220395817,5.372836507,3.15244069,0.92482642,1.081283988,27
00002309_LB-C,CCN1[C]N(CC)N=N1,-6.415572166,-187.5217896,-0.33094,0.05087,-9.005340716,1.384243918,-3.810548399,10.38958463,0.698790164,1.431044756,13.93060024,2.29664216,1.334334108,2.304179003,13.04826022,14.82325625,-415.498499,-415.16168,-415.44482,9.165316537,-1.460680741,5.312998639,3.852317898,1.396608036,0.716020511,26.4
00002310_LB-C,CCN1[C]N(CC)[C@@H](C#N)[C@@H]1C#N,-112.4751053,114.7589035,-0.31916,0.04332,-8.684790424,1.178797848,-3.752996288,9.863588272,0.7139887,1.40058239,13.83072509,2.617192452,1.432731147,2.398764934,13.14665726,14.91784218,-569.113401,-568.796478,-569.06804,8.623918522,-1.234336315,4.929127419,3.694791103,1.384776669,0.722138105,34.3
00002311_LB-C,CCN1[C]N(CC)[C@@H](C(C)C)[C@@H]1C(C)C,-31.80322266,163.2536469,-0.27641,0.09402,-7.521503074,2.558415828,-2.481543623,10.0799189,0.305461721,3.273732618,19.97211134,3.780479802,1.645055219,1.880145504,13.35898133,14.39922275,-620.559324,-620.288541,-620.469255,7.368384526,-2.450903587,4.909644056,2.45874047,0.615666292,1.624256539,28.1
00002312_LB-C,CCN1[C]N(CC)[C@@H](C(F)(F)F)[C@@H]1C(F)(F)F,-100.3032837,116.7473831,-0.30813,0.07774,-8.384648682,2.115414236,-3.134617223,10.50006292,0.467893631,2.137237896,16.24595369,2.917334194,1.487147193,2.415290628,13.20107331,14.93436787,-1058.861022,-1058.553385,-1058.788486,8.371233462,-1.97380611,5.172519786,3.198713676,0.989050753,1.01107046,32
00002313_LB-C,CCN1[C]N(CC)[C@@H](C)[C@@H]1C,-83.29954529,124.6620178,-0.27971,0.09947,-7.611300694,2.706717958,-2.452291368,10.31801865,0.291418981,3.431485479,20.48932626,3.690682182,1.509694768,1.805944505,13.22362088,14.32502175,-463.291455,-463.013543,-463.195938,7.562374597,-2.599151294,5.080762945,2.481611651,0.606050357,1.650027905,27
00002314_LB-C,CCN1[C]N(CC)[C@@H](CCO)[C@@H]1CCO,-49.00832748,151.376297,-0.29385,0.08378,-7.99606989,2.279771092,-2.858149399,10.27584098,0.39748659,2.515808142,17.48714944,3.305912986,1.590636971,1.902785992,13.30456309,14.42186324,-692.371585,-692.081298,-692.293994,7.899115672,-2.111359737,5.005237705,2.893877967,0.836576621,1.195347772,28.5
00002315_LB-C,CCN1[C]N(CC)[C@@H](Cc2ccccc2)[C@@H]1Cc1ccccc1,-40.56084061,30.58053017,-0.27308,0.04682,-7.430889112,1.274037748,-3.078425682,8.70492686,0.544329943,1.837121057,15.26197846,3.871093764,1.707224822,1.925521776,13.42115094,14.44459902,-925.390567,-925.125947,-925.3438,7.200680668,-1.272595544,4.236638106,2.964042562,1.036853761,0.964456163,32.3
00002316_LB-C,CCN1[C]N(CC)[C@@H](Cl)[C@@H]1Cl,-15.8284483,-182.8117065,-0.31542,0.02033,-8.583019788,0.553207762,-4.014906013,9.13622755,0.882173206,1.13356424,12.95526857,2.718963088,1.419116204,2.338596246,13.13304232,14.85767349,-1303.878269,-1303.564447,-1303.859227,8.539535971,-0.518159479,4.528847725,4.010688246,1.775906498,0.563092708,29
00002317_LB-C,CCN1[C]N(CC)[C@@H](F)[C@@H]1F,-16.32966423,-181.146759,-0.30985,0.063,-8.43145229,1.7143182,-3.358567045,10.14577049,0.555895317,1.798899847,15.13666485,2.870530586,1.398281873,2.540845523,13.11220799,15.05992277,-583.171492,-582.858429,-583.110592,8.518882518,-1.65717426,5.088028389,3.430854129,1.156711319,0.86451994,28.1
00002318_LB-C,CCN1[C]N(CC)[C@@H](c2ccccc2)[C@@H]1c1ccccc1,-11.36064625,20.36724854,-0.28226,0.03989,-7.680689764,1.085462746,-3.297613509,8.76615251,0.620241026,1.612276451,14.52479382,3.621293112,1.652102023,2.933976763,13.36602814,15.45305401,-846.757815,-846.483817,-846.720461,7.455869177,-1.016454636,4.236161906,3.219707271,1.223573973,0.817277927,38.8
00002319_LB-C,CCN1[C]N(CC)[C@@H]2CCCC[C@H]21,-59.18981934,141.8778839,-0.28062,0.09175,-7.636063068,2.49664595,-2.569708559,10.13270902,0.325845836,3.068935951,19.30065669,3.665919808,1.536465443,3.317566436,13.25039156,15.83664368,-540.711435,-540.433749,-540.62612,7.55622482,-2.321540591,4.938882706,2.617342115,0.693525252,1.441908564,32.5
00002320_LB-C,CCN1[C]N(CC)c2ccccc21,112.833107,-37.4084816,-0.30371,0.03938,-8.264374294,1.071584932,-3.596394681,9.335959226,0.692700899,1.443624516,13.97184475,3.037608582,1.472195038,3.111197016,13.18612115,15.63027426,-537.096122,-536.800506,-537.058456,8.044125222,-1.024944592,4.534534907,3.509590315,1.358157389,0.736291691,27.4
00002321_LB-C,CCN1[C]N2C(=C1)CO[C@H]1Cc3ccccc3[C@H]12,74.35535431,-47.20220566,-0.29896,0.04431,-8.135120144,1.205737134,-3.464691505,9.340857278,0.642558112,1.556279474,14.34119986,3.166862732,1.562262131,3.211408594,13.27618825,15.73048584,-765.932603,-765.640379,-765.891575,7.951824154,-1.116429319,4.534126736,3.417697417,1.288082173,0.776347986,28.1
00002322_LB-C,CCN1[C]N2C(=C1C#N)CO[C@H]1Cc3ccccc3[C@H]12,74.84837341,-48.06961441,-0.32014,0.02592,-8.711457596,0.705319488,-4.003069054,9.416777084,0.850851714,1.175292925,13.09208192,2.59052528,1.577915862,2.630121334,13.29184198,15.14919858,-858.178142,-857.867057,-858.15659,8.465058369,-0.586460093,4.525759231,3.939299138,1.714417063,0.583288642,32.6
00002323_LB-C,CCN1[C]N2C(=C1C(C)C)CO[C@H]1Cc3ccccc3[C@H]12,-5.336985111,19.46119499,-0.28927,0.05723,-7.871441678,1.557308422,-3.157066628,9.4287501,0.52854671,1.891980369,15.44184242,3.430541198,1.653418938,1.88676324,13.36734505,14.40584049,-883.887333,-883.606871,-883.834002,7.631763667,-1.451211173,4.54148742,3.090276247,1.051396426,0.951116035,37.8
00002324_LB-C,CCN1[C]N2C(=C1C(F)(F)F)CO[C@H]1Cc3ccccc3[C@H]12,35.22607422,-51.4647789,-0.31443,0.03695,-8.556080502,1.00546123,-3.775309636,9.561541732,0.745327649,1.341691806,13.63764404,2.745902374,1.602320408,1.742599837,13.31624652,14.26167708,-1103.035948,-1102.718923,-1103.002627,8.626694085,-0.906711059,4.766702572,3.859991513,1.562876459,0.639845839,29.4
00002325_LB-C,CCN1[C]N2C(=C1C)CO[C@H]1Cc3ccccc3[C@H]12,48.93524551,-6.558567524,-0.29062,0.05693,-7.908177068,1.549145002,-3.179516033,9.45732207,0.534470653,1.871010119,15.37308851,3.393805808,1.591494042,3.326781985,13.30542016,15.84585923,-805.25565,-804.972443,-805.202258,7.70645896,-1.452871069,4.579665014,3.126793946,1.067418725,0.936839477,37.7
00002326_LB-C,CCN1[C]N2C(=C1CCO)CO[C@H]1Cc3ccccc3[C@H]12,-42.60294342,105.3806381,-0.2956,0.05412,-8.04368984,1.472680968,-3.285504436,9.516370808,0.567156304,1.763182375,15.0195601,3.258293036,1.635396334,1.843316799,13.34932245,14.36239404,-919.796713,-919.509025,-919.746398,7.828393243,-1.369141591,4.598767417,3.229625826,1.134052022,0.881793763,32.9
00002327_LB-C,CCN1[C]N2C(=C1Cc1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-37.74467087,-3.17404604,-0.29012,0.04532,-7.894571368,1.233220648,-3.33067536,9.127792016,0.607671512,1.645625934,14.63413479,3.407411508,1.694088009,1.88358094,13.40801412,14.40265819,-1036.305018,-1036.025034,-1036.260518,7.618756618,-1.2109073,4.414831959,3.203924659,1.162573493,0.860160675,36.5
00002328_LB-C,CCN1[C]N2C(=C1Cl)CO[C@H]1Cc3ccccc3[C@H]12,74.51147461,-47.27936554,-0.30008,0.04038,-8.165596912,1.098796332,-3.53340029,9.264393244,0.673811942,1.484093613,14.10452837,3.136385964,1.564034795,1.756519774,13.27796091,14.27559702,-1225.540394,-1225.245531,-1225.503693,8.023635038,-0.998685591,4.511160315,3.512474723,1.367439619,0.731293716,28.4
00002329_LB-C,CCN1[C]N2C(=C1F)CO[C@H]1Cc3ccccc3[C@H]12,75.06459045,-48.08462524,-0.30093,0.05258,-8.188726602,1.430775412,-3.378975595,9.619502014,0.593454633,1.685048771,14.7633881,3.113256274,1.56021659,1.790530292,13.27414271,14.30960754,-865.18127,-864.884194,-865.131837,8.083853866,-1.345141136,4.714497501,3.369356365,1.20400555,0.830560955,32.3
00002330_LB-C,CCN1[C]N2C(=C1c1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-32.80978012,-30.76059532,-0.28785,0.03311,-7.83280149,0.900969454,-3.465916018,8.733770944,0.687708318,1.45410485,14.006206,3.469181386,1.664705643,1.858834854,13.37863176,14.3779121,-996.984471,-996.706357,-996.957148,7.5678713,-0.743497082,4.155684191,3.412187109,1.400854869,0.713849823,39.7
00002331_LB-C,CCN1[C]N2C(=N1)CC[C@H]2C,-111.0876465,117.2315598,-0.30517,0.08321,-8.304102938,2.264260594,-3.019921172,10.56836353,0.431472851,2.317642924,16.83743692,2.997879938,1.41052133,2.980301411,13.12444744,15.49937866,-476.91042,-476.604861,-476.829009,8.314688173,-2.215307285,5.264997729,3.049690444,0.883249365,1.132183095,26.1
00002332_LB-C,CCN1[C]N2C(=N1)CC[C@H]2C(C)(C)C,-66.5699234,135.5001831,-0.30419,0.08272,-8.277435766,2.250927008,-3.013254379,10.52836277,0.43120199,2.319098761,16.84221009,3.02454711,1.539479174,2.932357399,13.25340529,15.45143464,-594.862363,-594.561985,-594.783231,8.173705909,-2.153292505,5.163499207,3.010206702,0.877442218,1.139676186,35.8
00002333_LB-C,CCN1[C]N2C(=N1)CC[C@H]2C(C)C,-85.46006775,126.8328857,-0.30351,0.08354,-8.258932014,2.273240356,-2.992845829,10.53217237,0.425226907,2.351685616,16.94905067,3.043050862,1.499704376,2.966719048,13.21363049,15.48579629,-555.544338,-555.243705,-555.46378,8.180644816,-2.192095961,5.186370389,2.994274428,0.864350083,1.15693863,34.4
00002334_LB-C,CCN1[C]N2C(=N1)CC[C@H]2C(F)(c1ccccc1)c1ccccc1,-9.248616219,-2.050239086,-0.29713,0.03832,-8.085323282,1.042740848,-3.521291217,9.12806413,0.679196139,1.472328746,14.0659556,3.216659594,1.664652827,2.716197624,13.37857894,15.23527487,-1038.258709,-1037.969225,-1038.224837,7.877264918,-0.921704541,4.399484729,3.477780188,1.374587683,0.727490878,48.8
00002335_LB-C,CCN1[C]N2C(=N1)CC[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,154.4766235,-17.03128624,-0.34258,-0.00989,-9.322081412,-0.269120746,-4.795601079,9.052960666,1.270180583,0.787289629,11.81995859,1.979901464,1.792296598,1.821261956,13.50622271,14.3403392,-2362.658767,-2362.307202,-2362.674547,9.566575841,0.429395892,4.568589974,4.997985867,2.733870063,0.365781832,33.1
00002336_LB-C,CCN1[C]N2C(=N1)CC[C@H]2C(O)(c1ccccc1)c1ccccc1,-18.40299416,2.577018976,-0.30275,0.04096,-8.23825135,1.114578944,-3.561836203,9.352830294,0.67822663,1.474433406,14.07285603,3.063731526,1.673633627,2.540356065,13.38755974,15.05943331,-1014.236144,-1013.940795,-1014.199698,8.036859779,-0.991746684,4.514303231,3.522556547,1.374343281,0.727620249,42.4
00002337_LB-C,CCN1[C]N2C(=N1)CC[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-167.4009094,-10.7852335,-0.30325,0.04481,-8.25185705,1.219342834,-3.516257108,9.471199884,0.65271899,1.532052866,14.26176952,3.050125826,1.77089827,2.616587997,13.48482438,15.13566524,-1422.97399,-1422.681662,-1422.935077,7.954654139,-1.058877208,4.506765674,3.447888466,1.31889871,0.758208339,56.2
00002338_LB-C,CCN1[C]N2C(=N1)CC[C@H]2C(c1ccccc1)c1ccccc1,-9.221811295,4.622251511,-0.29569,0.04217,-8.046138866,1.147504738,-3.449317064,9.193643604,0.64706599,1.545437428,14.30565269,3.25584401,1.663793224,2.532108814,13.37771934,15.05118606,-939.005827,-938.717446,-938.968067,7.847250743,-1.027502464,4.437376604,3.40987414,1.310148167,0.763272449,49.1
00002339_LB-C,CCN1[C]N2C(=N1)CC[C@H]2C1CCCCC1,-57.70204544,153.7486267,-0.30237,0.08335,-8.227911018,2.26807019,-2.979920414,10.49598121,0.423015509,2.363979518,16.98935796,3.074071858,1.58868172,2.962777532,13.30260783,15.48185478,-672.288263,-671.99042,-672.208781,8.10472501,-2.162816495,5.133770753,2.970954258,0.859657514,1.163253952,36.3
00002340_LB-C,CCN1[C]N2C(=N1)CC[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,153.0094604,17.01299477,-0.30311,0.08192,-8.248047454,2.229157888,-3.009444783,10.47720534,0.432212484,2.313676805,16.82443344,3.053935422,1.752940489,2.901252331,13.4668666,15.42032958,-1196.748592,-1196.452657,-1196.671751,8.052805659,-2.090951187,5.071878423,2.980927236,0.875999624,1.141553001,58.9
00002341_LB-C,CCN1[C]N2C(=N1)CC[C@H]2COc1ccccc1,82.30990601,35.44762421,-0.30274,0.05145,-8.237979236,1.40002653,-3.418976353,9.638005766,0.606422095,1.649016432,14.64525101,3.06400364,1.573653782,1.762973199,13.2875799,14.28205045,-783.177103,-782.875127,-783.125845,8.217189726,-1.394801941,4.805995834,3.411193893,1.210596531,0.826039043,29.2
00002342_LB-C,CCN1[C]N2C(=N1)CC[C@H]2Cc1ccccc1,92.0160141,47.63941574,-0.3062,0.04689,-8.33213068,1.275942546,-3.528094067,9.608073226,0.647759829,1.543782054,14.30022531,2.969852196,1.563386618,2.900571863,13.27731273,15.41964911,-707.961302,-707.657687,-707.915303,8.261789211,-1.251697189,4.7567432,3.505046011,1.291361234,0.77437666,27.9
00002343_LB-C,CCN1[C]N2C(=N1)CC[C@H]2c1ccccc1,120.5585403,4.872553349,-0.30439,0.04717,-8.282878046,1.283561738,-3.499658154,9.566439784,0.640134024,1.562172861,14.36052216,3.01910483,1.525213513,2.900189931,13.23913963,15.41926718,-668.640468,-668.339286,-668.595311,8.195583875,-1.22878519,4.712184532,3.483399343,1.287520777,0.776686495,30.8
00002344_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2C,-111.509552,119.0760803,-0.30956,0.07932,-8.423560984,2.158408248,-3.132576368,10.58196923,0.463667701,2.15671697,16.30981857,2.878421892,1.425076639,2.836656051,13.13900275,15.3557333,-552.129149,-551.819796,-552.052692,8.417928224,-2.08050201,5.249215117,3.168713107,0.956404199,1.04558303,29.7
00002345_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2C(C)(C)C,-67.37734222,136.4365997,-0.30912,0.07855,-8.411587968,2.13745547,-3.137066249,10.54904344,0.466449148,2.143856418,16.26765344,2.890394908,1.55658182,2.820579375,13.27050793,15.33965662,-670.077946,-669.77224,-669.989708,8.318688248,-2.401079513,5.359883881,2.958804368,0.816670984,1.224483323,33
00002346_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2C(C)C,-86.74813843,128.6500549,-0.30913,0.07879,-8.411860082,2.143986206,-3.133936938,10.55584629,0.465219011,2.149525229,16.28623943,2.890122794,1.513052674,2.830331618,13.22697879,15.34940886,-630.760756,-630.4539,-630.686175,8.349981358,-2.029453423,5.189717391,3.160263968,0.962216976,1.039266637,31.7
00002347_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-10.05667305,-1.291201353,-0.30711,0.04169,-8.356893054,1.134443266,-3.611224894,9.49133632,0.686992052,1.455620915,14.01117663,2.945089822,1.674755827,2.412238788,13.38868194,14.93131603,-1113.474722,-1113.17626,-1113.438184,8.121568867,-0.994250133,4.5579095,3.563659367,1.393146143,0.717799783,52.7
00002348_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,153.5858765,-9.456600189,-0.32509,-0.01118,-8.846154026,-0.304223452,-4.575188739,8.541930574,1.225270553,0.816146277,11.91456917,2.45582885,1.800109943,2.266116168,13.51403606,14.78519341,-2437.867105,-2437.551434,-2437.885092,8.589849849,0.489451452,4.050199199,4.539650651,2.544125241,0.39306241,56.5
00002349_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-19.41537285,4.275099754,-0.30252,0.04326,-8.231992728,1.177165164,-3.527413782,9.409157892,0.661198809,1.512404417,14.19734932,3.069990148,1.6853656,2.519168317,13.39929171,15.03824556,-1089.448528,-1089.154847,-1089.409943,7.991471163,-1.049951869,4.520711516,3.470759647,1.33233148,0.750563966,52.4
00002350_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-166.5572357,-11.12646961,-0.297,0.03839,-8.0817858,1.044645646,-3.518570077,9.126431446,0.678268141,1.474343168,14.07256017,3.220197076,1.781762729,1.865880729,13.49568884,14.38495797,-1498.181138,-1497.863868,-1498.150182,8.633360878,-0.842356098,4.737858488,3.89550239,1.601455479,0.62443197,48.3
00002351_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2C(c1ccccc1)c1ccccc1,-18.1476593,3.238677502,-0.29946,0.04298,-8.148725844,1.169545972,-3.489589936,9.318271816,0.653406456,1.530440955,14.25648464,3.153257032,1.676440998,2.261083077,13.39036711,14.78016032,-1014.221038,-1013.929807,-1014.182377,7.924803233,-1.052019935,4.488411584,3.436391649,1.315475123,0.760181612,54.8
00002352_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2C1CCCCC1,-56.30145645,152.9043732,-0.30854,0.08124,-8.395805356,2.210654136,-3.09257561,10.60645949,0.450858456,2.217991004,16.5107141,2.90617752,1.59757227,2.845578799,13.31149839,15.36465605,-747.498291,-747.193365,-747.422091,8.297463356,-2.07350868,5.185486018,3.111977338,0.933798965,1.070894312,32.9
00002353_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C,152.4527435,17.31407738,-0.31285,0.07724,-8.51308649,2.101808536,-3.205638977,10.61489503,0.484042528,2.065934172,16.01217441,2.788896386,1.761029007,2.749505429,13.47495512,15.26858267,-1271.969473,-1271.659775,-1271.897864,8.427316157,-1.948581143,5.18794865,3.239367507,1.011334398,0.988792631,27.8
00002354_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2COc1ccccc1,83.27534485,33.44788742,-0.3014,0.05208,-8.20151596,1.417169712,-3.392173124,9.618685672,0.598150251,1.671820747,14.72001816,3.100466916,1.584408608,1.779687251,13.29833472,14.2987645,-858.394963,-858.09452,-858.343397,8.17547465,-1.403183052,4.789328851,3.386145799,1.197034462,0.835397837,27.7
00002355_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2Cc1ccccc1,80.21981049,34.77897263,-0.31193,0.04759,-8.488052002,1.294990526,-3.596530738,9.783042528,0.661094609,1.512642799,14.19813089,2.813930874,1.576321392,2.760204625,13.29024751,15.27928187,-783.180433,-782.871314,-783.134432,8.411560757,-1.251751611,4.831656184,3.579904573,1.326223997,0.754020439,28.2
00002356_LB-C,CCN1[C]N2C(=N1)COC[C@@H]2c1ccccc1,119.9979553,16.75910378,-0.30622,0.04543,-8.332674908,1.236213902,-3.548230503,9.56888881,0.657857979,1.520084931,14.22253096,2.969307968,1.537900405,2.665583905,13.25182652,15.18466115,-743.858417,-743.555928,-743.815251,8.231149175,-1.174607292,4.702878234,3.528270941,1.323518834,0.755561594,33.8
00002357_LB-C,CCN1[C]N2C(=N1)CO[C@H]1Cc3ccccc3[C@H]12,80.49266815,-46.67640305,-0.31268,0.04784,-8.508460552,1.301793376,-3.603333588,9.810253928,0.661757231,1.51112818,14.193165,2.793522324,1.552168095,2.752350744,13.26609421,15.27142799,-781.975878,-781.6672,-781.930912,8.399560529,-1.223587812,4.811574171,3.587986358,1.337779036,0.747507603,31.4
00002358_LB-C,CCN1[C]N2C(=N1)C[C@@H]1CCc3ccccc3[C@@H]12,19.97138405,72.21183014,-0.30588,0.04543,-8.323423032,1.236213902,-3.543604565,9.559636934,0.656778777,1.522582694,14.23072023,2.978559844,1.576883296,2.918197041,13.29080941,15.43727429,-746.075561,-745.773923,-746.033616,8.207992273,-1.141382173,4.674687223,3.53330505,1.335302661,0.748893887,30.3
00002359_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2C,-13.83300495,-185.2874451,-0.31192,0.08935,-8.487779888,2.43133859,-3.028220649,10.91911848,0.419911201,2.381455885,17.04665668,2.814202988,1.374511707,2.807331995,13.08843782,15.32640924,-512.80438,-512.490896,-512.717624,8.530338518,-2.360752218,5.445545368,3.08479315,0.873736984,1.144509181,25.9
00002360_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2C(C)(C)C,-80.42778015,131.2412415,-0.31062,0.0866,-8.452405068,2.35650724,-3.047948914,10.80891231,0.429737624,2.327001278,16.8681196,2.849577808,1.514262151,1.662656872,13.22818827,14.18173412,-630.757582,-630.439303,-630.67592,8.660817181,-2.222137347,5.441477264,3.219339917,0.95232866,1.050057656,31.5
00002361_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2C(C)C,-101.6056213,128.4660339,-0.31022,0.08594,-8.441520508,2.338547716,-3.051486396,10.78006822,0.431888233,2.315413861,16.83012862,2.860462368,1.475650222,2.77974032,13.18957634,15.29881757,-591.439146,-591.13023,-591.357132,8.406036842,-2.23171576,5.318876301,3.087160541,0.89591858,1.116172855,32.7
00002362_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-10.27859688,-9.621021271,-0.30942,0.02823,-8.419751388,0.768177822,-3.825786783,9.18792921,0.796514872,1.25546934,13.35495156,2.882231488,1.650416998,1.757424212,13.36434311,14.27650146,-1074.153922,-1073.838324,-1074.130603,8.587863417,-0.634542637,4.611203027,3.97666039,1.714718238,0.583186192,30.8
00002363_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,155.4628906,-9.633934975,-0.34477,-0.01341,-9.381674378,-0.364904874,-4.873289626,9.016769504,1.316932398,0.75934042,11.72832318,1.920308498,1.778329701,1.797693023,13.49225582,14.31677027,-2398.548216,-2398.208743,-2398.56685,9.237535592,0.507057228,4.365239182,4.87229641,2.719126182,0.367765206,33.5
00002364_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-9.749123573,-12.98982143,-0.31022,0.04043,-8.441520508,1.100156902,-3.670681803,9.54167741,0.706055357,1.416319542,13.88232156,2.860462368,1.658476093,1.757615701,13.37240221,14.27669295,-1050.130785,-1049.817727,-1050.095622,8.518746461,-0.956834458,4.73779046,3.780956001,1.508680935,0.662830673,41.9
00002365_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-168.2518005,-14.57534218,-0.30795,0.04206,-8.37975063,1.144511484,-3.617619573,9.524262114,0.687043848,1.455511178,14.01081684,2.922232246,1.75927046,1.843771048,13.47319657,14.36284829,-1458.869486,-1458.558726,-1458.827372,8.456214664,-1.1459809,4.801097782,3.655116882,1.391335902,0.7187337,42.2
00002366_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2C(c1ccccc1)c1ccccc1,-9.058238029,-11.42908287,-0.30595,0.04144,-8.32532783,1.127640416,-3.598843707,9.452968246,0.685058687,1.459728953,14.02464541,2.976655046,1.648233109,1.755835352,13.36215922,14.2749126,-974.899947,-974.586884,-974.861811,8.518882518,-1.03773395,4.778308234,3.740574284,1.46410563,0.683010829,42.4
00002367_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2C1CCCCC1,-65.75794983,146.6512756,-0.30895,0.08851,-8.40696203,2.408481014,-2.999240508,10.81544304,0.415861079,2.404649175,17.12269914,2.895020846,1.569585458,1.703638677,13.28351157,14.22271592,-708.174315,-707.85734,-708.090948,8.625333515,-2.268532784,5.446933149,3.178400366,0.927331822,1.078362649,30.8
00002368_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C,154.1015015,15.11658478,-0.31537,0.08184,-8.581659218,2.226980976,-3.177339121,10.80864019,0.467009897,2.141282243,16.25921365,2.720323658,1.739396632,1.81174052,13.45332275,14.33081777,-1232.649724,-1232.33365,-1232.575794,8.600816044,-2.011738802,5.306277423,3.294538621,1.022749459,0.977756567,36.4
00002369_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2COc1ccccc1,125.2895966,16.45705605,-0.31129,0.04585,-8.470636706,1.24764269,-3.611497008,9.718279396,0.671050404,1.490201024,14.12455238,2.83134617,1.553645411,1.72639357,13.26757153,14.24547082,-819.07111,-818.759451,-819.02446,8.480677713,-1.26941181,4.875044761,3.605632951,1.333381499,0.749972908,26
00002370_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2Cc1ccccc1,118.8542175,15.63685608,-0.31237,0.03878,-8.500025018,1.055258092,-3.722383463,9.55528311,0.725051183,1.379212976,13.76066247,2.801957858,1.544648559,1.666685711,13.25857467,14.18576296,-743.854976,-743.535899,-743.817178,8.682531878,-1.028536497,4.855534187,3.82699769,1.508166842,0.663056614,25.8
00002371_LB-C,CCN1[C]N2C(=N1)OC[C@@H]2c1ccccc1,107.2340088,-48.44542694,-0.31192,0.03876,-8.487779888,1.054713864,-3.716533012,9.542493752,0.723742556,1.381706786,13.76883877,2.814202988,1.503743573,1.636786462,13.21766969,14.15586371,-704.534216,-704.214008,-704.497027,8.713307971,-1.011964755,4.862636363,3.850671608,1.524653576,0.655886698,26.6
00002372_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C,-112.6586456,114.9657974,-0.32066,0.05616,-8.725607524,1.528192224,-3.59870765,10.25379975,0.631507201,1.583513219,14.43048952,2.576375352,1.431128346,2.582101891,13.14505446,15.10117914,-569.142484,-568.822565,-569.089085,8.705443877,-1.453061549,5.079252713,3.626191164,1.294409149,0.772553254,27.8
00002373_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(C)(C)C,-66.63145447,134.6833954,-0.31883,0.05634,-8.675810662,1.533090276,-3.571360193,10.20890094,0.624681036,1.600816965,14.48722228,2.626172214,1.555414846,2.56949613,13.26934096,15.08857338,-687.094072,-686.779974,-687.042213,8.547046317,-1.411155993,4.979101155,3.567945162,1.278366545,0.782248256,35.9
00002374_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(C)C,-83.35424805,127.6267624,-0.32074,0.05923,-8.727784436,1.611731222,-3.558026607,10.33951566,0.612192764,1.633472427,14.59428781,2.57419844,1.526404304,2.580414817,13.24033042,15.09949206,-647.777188,-647.458779,-647.722866,8.664354663,-1.478177671,5.071266167,3.593088496,1.272885756,0.785616459,26.5
00002375_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-15.82171154,4.728456974,-0.3172,0.02397,-8.63145608,0.652257258,-3.989599411,9.283713338,0.857248758,1.166522541,13.06332699,2.670526796,1.681516568,2.666508903,13.39544268,15.18558615,-1130.493858,-1130.182675,-1130.470379,8.467725086,-0.638896461,4.553310773,3.914414313,1.68258221,0.5943246,30.1
00002376_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,154.0387726,-10.00296879,-0.32858,-0.01759,-8.941121812,-0.478648526,-4.709885169,8.462473286,1.310669916,0.762968607,11.7402187,2.360861064,1.801659691,2.370045089,13.51558581,14.88912233,-2454.868295,-2454.549181,-2454.891594,8.6835387,0.633998409,4.024770146,4.658768554,2.696318505,0.370876066,38.7
00002377_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-18.13282585,5.603164196,-0.31104,0.02668,-8.463833856,0.726000152,-3.868916852,9.189834008,0.81440631,1.227888325,13.26452333,2.83814902,1.691192909,2.793395881,13.40511902,15.31247313,-1106.4648,-1106.160261,-1106.442219,8.286932545,-0.614460623,4.450696584,3.836235961,1.65330371,0.604849547,30.6
00002378_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-168.6057281,-9.709187508,-0.31749,0.03052,-8.639347386,0.830491928,-3.904427729,9.469839314,0.804900452,1.242389661,13.312068,2.66263549,1.78512392,2.524845282,13.49905003,15.04392253,-1515.210171,-1514.903546,-1515.186885,8.343695525,-0.63364466,4.488670093,3.855025432,1.655414719,0.604078234,54.4
00002379_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(c1ccccc1)c1ccccc1,-9.492098808,4.058821678,-0.30782,0.03516,-8.376213148,0.956752824,-3.709730162,9.332965972,0.737284263,1.356328963,13.68563401,2.925769728,1.676308465,2.075864975,13.39023458,14.59494222,-1031.237718,-1030.937645,-1031.207205,8.165406432,-0.830301448,4.49785394,3.667552492,1.495262125,0.668779061,48.7
00002380_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C1CCCCC1,-59.47134399,152.7282104,-0.31819,0.0608,-8.658395366,1.65445312,-3.501971123,10.31284849,0.594588477,1.681835486,14.75285289,2.64358751,1.612789786,2.593494386,13.3267159,15.11257163,-764.520952,-764.206994,-764.466189,8.543236721,-1.490177898,5.01670731,3.526529411,1.23949923,0.806777428,30.5
00002381_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,153.6205139,17.66494751,-0.32245,0.05534,-8.77431593,1.505878876,-3.634218527,10.28019481,0.642378114,1.556715551,14.3426296,2.527666946,1.763190989,2.535657744,13.4771171,15.05473499,-1288.98322,-1288.664905,-1288.93325,8.661796791,-1.359753658,5.010775225,3.651021566,1.330129359,0.751806576,30.4
00002382_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2COc1ccccc1,80.6962738,32.98493576,-0.31219,0.04347,-8.495126966,1.182879558,-3.656123704,9.678006524,0.69059886,1.448018609,13.9862514,2.80685591,1.589765122,1.742857021,13.30369124,14.26193427,-875.407542,-875.096337,-875.364475,8.468323737,-1.171913364,4.82011855,3.648205187,1.380609309,0.724317874,28.7
00002383_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2Cc1ccccc1,97.00046539,40.44572067,-0.32043,0.03962,-8.719348902,1.078115668,-3.820616617,9.79746457,0.744943308,1.34238403,13.63991359,2.582633974,1.580643994,2.534767291,13.29457011,15.05384454,-800.192698,-799.875525,-800.154254,8.630721372,-1.046115062,4.838418217,3.792303155,1.486184387,0.672864019,28
00002384_LB-C,CCN1[C]N2C(=N1)[C@H](C#N)C[C@H]2c1ccccc1,125.1110535,-1.36901772,-0.31838,0.03634,-8.663565532,0.988862276,-3.837351628,9.652427808,0.762775325,1.311002031,13.53702329,2.638417344,1.543483311,2.530293328,13.25740943,15.04937057,-760.871753,-760.557455,-760.838027,8.552488597,-0.917731676,4.735110137,3.81737846,1.538758116,0.64987472,30.8
00002385_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C,-68.53096008,130.7991943,-0.30434,0.0806,-8.281517476,2.19323884,-3.044139318,10.47475632,0.442338891,2.260710103,16.65077467,3.0204654,1.545420981,3.000868793,13.2593471,15.51994604,-594.863405,-594.560961,-594.787543,8.229924662,-2.064311227,5.147117944,3.082806717,0.923205701,1.08318222,26.2
00002386_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(C)(C)C,-34.30345154,165.1261597,-0.30361,0.08094,-8.261653154,2.202490716,-3.029581219,10.46414387,0.438562508,2.280176671,16.71459855,3.040329722,1.640155198,2.938147548,13.35408131,15.45722479,-712.816253,-712.518618,-712.741892,8.099065039,-2.023466915,5.061265977,3.037799062,0.911651668,1.096910185,35.3
00002387_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(C)C,-47.96193314,154.6106567,-0.30474,0.08127,-8.292402036,2.211470478,-3.040465779,10.50387251,0.44004876,2.27247544,16.68934898,3.00958084,1.634211319,2.962662077,13.34813743,15.48173932,-673.499054,-673.198292,-673.413695,8.184155087,-2.322737893,5.25344649,2.930708597,0.817468389,1.223288892,28.9
00002388_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-39.14663696,53.17624664,-0.29849,0.03678,-8.122330786,1.000835292,-3.560747747,9.123166078,0.694875244,1.439107247,13.95703425,3.17965209,1.743510559,2.704952586,13.45743667,15.22402983,-1156.214622,-1155.924578,-1156.183292,7.892503302,-0.852533162,4.372518232,3.51998507,1.416837419,0.705797282,44.8
00002390_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-53.1663475,21.16791153,-0.3016,0.0432,-8.20695824,1.17553248,-3.51571288,9.38249072,0.658686346,1.518173265,14.2162633,3.095024636,1.748785035,2.593899928,13.46271115,15.11297717,-1132.185807,-1131.893378,-1132.150076,7.957402491,-0.972290533,4.464846512,3.492555979,1.365998499,0.732065226,42.9
00002391_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-163.3967285,40.73909378,-0.2991,0.04332,-8.13892974,1.178797848,-3.480065946,9.317727588,0.64988265,1.538739341,14.28369207,3.163053136,1.834473324,2.757317631,13.54839944,15.27639488,-1540.929818,-1540.641359,-1540.894488,7.849373233,-0.961378762,4.405375997,3.443997235,1.346209377,0.7428265,43.8
00002392_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(c1ccccc1)c1ccccc1,-46.40763855,60.63962555,-0.30503,0.04887,-8.300293342,1.329821118,-3.485236112,9.63011446,0.630671152,1.585612402,14.43737199,3.001689534,1.741122721,2.706731753,13.45504884,15.225809,-1056.96164,-1056.666605,-1056.917774,8.028315399,-1.193655272,4.610985336,3.417330063,1.266339395,0.789677715,46.5
00002393_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C1CCCCC1,56.98716736,97.93625641,-0.30317,0.08155,-8.249680138,2.21908967,-3.015295234,10.46876981,0.43424421,2.302851661,16.78894169,3.052302738,1.681599102,2.947869748,13.39552522,15.46694699,-790.234199,-789.936806,-790.159073,8.09247988,-2.044283636,5.068381758,3.024098122,0.902178436,1.108428179,32.2
00002394_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,155.4928284,31.23521996,-0.30676,0.07678,-8.347369064,2.089291292,-3.129038886,10.43666036,0.469062134,2.131913724,16.22849764,2.954613812,1.824826857,2.935184547,13.53875297,15.45426179,-1314.704947,-1314.402787,-1314.635279,8.222196624,-1.895763815,5.05898022,3.163216404,0.98892836,1.011195594,26
00002395_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2COc1ccccc1,-4.282017708,184.3522949,-0.29698,0.057,-8.081241572,1.5510498,-3.265095886,9.632291372,0.55339123,1.80703984,15.16335296,3.220741304,1.664663584,1.807462924,13.3785897,14.32654017,-901.125517,-900.831119,-901.069432,8.010981737,-1.526151369,4.768566553,3.242415184,1.102349743,0.907153112,38.1
00002396_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2Cc1ccccc1,-0.83963567,183.8358307,-0.30619,0.0463,-8.331858566,1.25988782,-3.535985373,9.591746386,0.651768304,1.534287558,14.26909627,2.97012431,1.660139402,1.805166531,13.37406552,14.32424378,-825.914864,-825.590029,-825.870445,8.839215119,-1.208703177,5.023959148,3.815255971,1.448676004,0.690285473,26.2
00002397_LB-C,CCN1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2c1ccccc1,-26.32557297,109.3146133,-0.30584,0.04633,-8.322334576,1.260704162,-3.530815207,9.583038738,0.650454223,1.537387206,14.27925891,2.9796483,1.629727618,2.941920589,13.34365373,15.46099783,-786.594233,-786.293084,-786.550259,8.194685899,-1.196594104,4.695640001,3.499045897,1.303690465,0.767053244,26.7
00002398_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C,-101.6469803,116.1157913,-0.31661,0.06682,-8.615401354,1.818265748,-3.398567803,10.4336671,0.553509279,1.806654446,15.16208939,2.686581522,1.465292692,2.689845955,13.17921881,15.2089232,-814.014643,-813.698405,-813.951281,8.605278713,-1.724168727,5.16472372,3.440554993,1.145987598,0.872609792,26.3
00002399_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(C)(C)C,-62.08488846,143.8379669,-0.31466,0.06622,-8.562339124,1.801938908,-3.380200108,10.36427803,0.55120833,1.814196096,15.18681575,2.739643752,1.581425579,2.703813342,13.29535169,15.22289059,-931.966959,-931.655867,-931.905992,8.465248849,-1.658997424,5.062123136,3.403125713,1.143913759,0.874191775,31.6
00002400_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(C)C,-92.62745667,120.6299896,-0.31486,0.06813,-8.567781404,1.853912682,-3.356934361,10.42169409,0.540651463,1.849620447,15.30295946,2.734201472,1.545571684,1.715233663,13.2594978,14.23431091,-892.647686,-892.306162,-892.584322,9.293346174,-1.72422315,5.508784662,3.784561512,1.300005965,0.76922724,30.8
00002401_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-11.9127636,-3.745588303,-0.30847,0.03057,-8.393900558,0.831852498,-3.78102403,9.225753056,0.774795436,1.290663256,13.47033977,2.908082318,1.696575622,2.395187659,13.41050174,14.9142649,-1375.366191,-1375.06499,-1375.340775,8.196100891,-0.691604942,4.443852917,3.752247974,1.584139386,0.631257583,44.4
00002402_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,157.445282,-17.33891487,-0.33252,-0.01557,-9.048334728,-0.423681498,-4.736008113,8.62465323,1.300328967,0.769036164,11.76011204,2.253648148,1.813461936,2.244499122,13.52738805,14.76357637,-2699.756855,-2699.434963,-2699.778713,8.759131969,0.594786781,4.082172594,4.676959375,2.679204332,0.373245141,56.6
00002403_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-21.36288834,7.996475697,-0.31166,0.03471,-8.480704924,0.944507694,-3.768098615,9.425212618,0.753222646,1.327628697,13.59153616,2.821277952,1.703082589,2.325708591,13.4170087,14.84478584,-1351.341185,-1351.037192,-1351.311188,8.27207512,-0.816260366,4.544167743,3.727907377,1.529135168,0.653964424,42.1
00002404_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-169.6916199,-9.781302452,-0.31343,0.03397,-8.528869102,0.924371258,-3.802248922,9.45324036,0.764663561,1.307764684,13.5264092,2.773113774,1.79777341,2.606313837,13.51169952,15.12539108,-1760.082477,-1759.77977,-1760.055814,8.23708126,-0.725537558,4.481309409,3.755771851,1.57385051,0.635384361,54.3
00002405_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(c1ccccc1)c1ccccc1,-22.34560013,9.95285511,-0.30683,0.03535,-8.349273862,0.96192299,-3.693675436,9.311196852,0.732625378,1.364954082,13.71391268,2.952709014,1.693097593,2.318842867,13.40702371,14.83792011,-1276.110967,-1275.811452,-1276.080432,8.150222471,-0.830900099,4.490561285,3.659661186,1.491252334,0.670577324,41
00002406_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C1CCCCC1,-62.87849426,154.2577362,-0.31468,0.06756,-8.562883352,1.838402184,-3.362240584,10.40128554,0.543426181,1.84017634,15.27199563,2.739099524,1.620822461,1.768243735,13.33474858,14.28732098,-1009.386281,-1009.046279,-1009.324367,9.251930423,-1.68476662,5.468348521,3.783581902,1.308941077,0.76397633,30.3
00002407_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,155.5270386,20.43973351,-0.32036,0.06486,-8.717444104,1.764931404,-3.47625635,10.48237551,0.576413152,1.73486673,14.92672328,2.584538772,1.779247562,2.596390603,13.49317368,15.11546785,-1533.852719,-1533.536578,-1533.794443,8.602639207,-1.585771546,5.094205377,3.508433831,1.208147987,0.82771317,31.6
00002408_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2COc1ccccc1,43.03278351,52.68952942,-0.30545,0.05038,-8.31172213,1.370910332,-3.470405899,9.682632462,0.621923694,1.607914297,14.51049188,2.990260746,1.607709249,1.752567207,13.32163536,14.27164445,-1120.276884,-1119.972474,-1120.226203,8.283422274,-1.379100963,4.831261619,3.452160655,1.233364505,0.810790319,31.4
00002409_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2Cc1ccccc1,46.21347809,52.99220276,-0.31705,0.04684,-8.62737437,1.274581976,-3.676396197,9.901956346,0.68248579,1.465231972,14.04268783,2.674608506,1.596846314,2.552257728,13.31077243,15.07133497,-1045.067493,-1044.755091,-1045.02296,8.500895783,-1.211805276,4.85635053,3.644545253,1.36756089,0.731228867,31.2
00002410_LB-C,CCN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2c1ccccc1,77.12873077,2.794920921,-0.31408,0.04019,-8.546556512,1.093626166,-3.726465173,9.640182678,0.720242715,1.388420847,13.79085176,2.755426364,1.566604163,1.730887331,13.28053028,14.24996458,-1005.745228,-1005.412926,-1005.707444,9.042402643,-1.028155538,5.03527909,4.007123553,1.594453741,0.627174044,30.6
00002411_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2C,-100.8952637,125.8329773,-0.30449,0.08457,-8.285599186,2.301268098,-2.992165544,10.58686728,0.422837767,2.364973231,16.99261598,3.01638369,1.457265441,2.988701289,13.17119156,15.50777853,-516.228983,-515.925254,-516.148009,8.264891311,-2.203415904,5.234153607,3.030737704,0.877445688,1.139671678,27.8
00002412_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2C(C)(C)C,-56.47631836,144.3364258,-0.30333,0.07942,-8.254033962,2.161129388,-3.046452287,10.41516335,0.445546134,2.244436486,16.59741933,3.047948914,1.583059992,2.985179227,13.29698611,15.50425647,-634.181202,-633.881663,-634.106582,8.150875545,-2.030514668,5.090695106,3.060180438,0.919786406,1.087208936,31.7
00002413_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2C(C)C,-68.67620087,130.0110474,-0.30291,0.08439,-8.242605174,2.296370046,-2.973117564,10.53897522,0.419368481,2.384537814,17.05676122,3.059377702,1.53884221,2.976876334,13.25276833,15.49595358,-594.862423,-594.563309,-594.78273,8.1393107,-2.1685581,5.1539344,2.9853763,0.864627968,1.156566798,34.2
00002414_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-23.59393692,10.55164242,-0.29834,0.03665,-8.118249076,0.99729781,-3.560475633,9.115546886,0.695349763,1.438125176,13.95381439,3.1837338,1.693874711,2.676905503,13.40780083,15.19598275,-1077.580026,-1077.289134,-1077.54852,7.915578569,-0.857322368,4.386450469,3.5291281,1.419683778,0.704382212,44.3
00002415_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,153.3710327,-18.19468117,-0.32273,-0.0095,-8.781935122,-0.2585083,-4.520221711,8.523426822,1.198602671,0.834304832,11.97410454,2.520047754,1.809774475,2.431163239,13.52370059,14.95024048,-2401.972469,-2401.660568,-2401.988151,8.487262871,0.426729175,4.030266848,4.456996023,2.464453881,0.405769411,56.9
00002416_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-32.80991745,13.13842869,-0.30305,0.04538,-8.24641477,1.234853332,-3.505780719,9.481268102,0.648146341,1.542861445,14.29720697,3.055568106,1.702057733,2.759916783,13.41598385,15.27899403,-1053.55672,-1053.262494,-1053.51647,8.006301376,-1.09525885,4.550780113,3.455521263,1.3119319,0.762234686,42.5
00002417_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-169.2372894,-6.400614738,-0.30512,0.04337,-8.302742368,1.180158418,-3.561291975,9.482900786,0.668719457,1.4953954,14.14158287,2.999240508,1.793926769,2.708585166,13.50785288,15.22766241,-1462.294506,-1462.00023,-1462.25732,8.007661946,-1.01188312,4.509772533,3.497889413,1.35652411,0.737178199,43.4
00002418_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2C(c1ccccc1)c1ccccc1,-31.39805984,13.82044601,-0.30556,0.04517,-8.314715384,1.229138938,-3.542788223,9.543854322,0.657561818,1.520769566,14.22477564,2.987267492,1.692224135,2.77134392,13.40615025,15.29042117,-978.329667,-978.03258,-978.289895,8.084153192,-1.082251801,4.583202496,3.500950695,1.337127891,0.747871619,40.7
00002419_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2C1CCCCC1,-46.24977112,163.5209351,-0.3023,0.08158,-8.22600622,2.219906012,-3.003050104,10.44591223,0.43166694,2.316600852,16.83402034,3.075976656,1.628834989,2.982269178,13.3427611,15.50134642,-711.608108,-711.309982,-711.531974,8.112425836,-2.071712728,5.092069282,3.020356554,0.895760958,1.116369263,30.5
00002420_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,153.9274902,21.16625404,-0.30852,0.07979,-8.395261128,2.171197606,-3.112031761,10.56645873,0.458277552,2.182083752,16.39298713,2.906721748,1.779420091,2.885007004,13.49334621,15.40408425,-1236.070344,-1235.766647,-1235.996769,8.264020546,-2.002078755,5.13304965,3.130970895,0.954888362,1.04724284,33.8
00002421_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2COc1ccccc1,35.42198181,79.72807312,-0.30159,0.05163,-8.206686126,1.404924582,-3.400880772,9.611610708,0.601667628,1.662047207,14.68797424,3.09529675,1.606823523,1.785370084,13.32074964,14.30444733,-822.494758,-822.194129,-822.44353,8.180535971,-1.393985599,4.787260785,3.393275186,1.202599671,0.831531909,29.9
00002422_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2Cc1ccccc1,20.9969368,76.3460083,-0.30674,0.05359,-8.346824836,1.458258926,-3.444282955,9.805083762,0.604945626,1.653041127,14.65844654,2.95515804,1.593075372,2.809413196,13.30700149,15.32849044,-747.280185,-746.978418,-747.228928,8.211502544,-1.39477473,4.803138637,3.408363907,1.209307642,0.826919441,31.2
00002423_LB-C,CCN1[C]N2C(=N1)[C@H](C)C[C@H]2c1ccccc1,91.00897217,45.88713837,-0.30391,0.04788,-8.269816574,1.302881832,-3.483467371,9.572698406,0.633810051,1.57775977,14.41162603,3.032166302,1.562203481,2.917036452,13.2761296,15.4361137,-707.958597,-707.658745,-707.913116,8.159392713,-1.237601683,4.698497198,3.460895515,1.274641365,0.784534401,30.6
00002424_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C,-87.44972992,127.4454956,-0.30733,0.078,-8.362879562,2.1224892,-3.120195181,10.48536876,0.464247762,2.15402223,16.30098348,2.939103314,1.517106618,2.920613939,13.23103273,15.43969118,-630.767967,-630.46226,-630.694436,8.31871546,-2.000881453,5.159798457,3.158917003,0.966971551,1.034156588,27.9
00002425_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(C)(C)C,-48.02177048,154.6461334,-0.30633,0.08057,-8.335668162,2.192422498,-3.071622832,10.52809066,0.448080622,2.231741234,16.55579616,2.966314714,1.646113912,2.883121925,13.36004003,15.40219917,-748.71907,-748.418074,-748.634223,8.190522554,-2.308805656,5.249664105,2.940858449,0.823733504,1.213984857,35.7
00002426_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(C)C,-57.76893997,140.3084412,-0.30625,0.07818,-8.33349125,2.127387252,-3.103051999,10.4608785,0.460235329,2.172801473,16.36255387,2.968491626,1.59443034,2.909730681,13.30835646,15.42880793,-709.401075,-709.098387,-709.328022,8.236564243,-1.987874404,5.112219324,3.12434492,0.95472539,1.047421605,30.6
00002427_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-38.41296005,15.00497246,-0.3053,0.0316,-8.30764042,0.85988024,-3.72388009,9.16752066,0.756326789,1.322179797,13.57367117,2.994342456,1.728838055,2.958655432,13.44276417,15.47773268,-1192.120127,-1191.821489,-1192.093359,8.126358073,-0.728394755,4.427376414,3.698981659,1.545211434,0.647160627,30.1
00002428_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-120.7571564,-69.04547882,-0.32562,-0.0095,-8.860576068,-0.2585083,-4.559542184,8.602067768,1.208396951,0.827542637,11.95193374,2.441406808,1.837765046,2.391816008,13.55169116,14.91089325,-2516.512714,-2516.198508,-2516.52904,8.549985148,0.444253316,4.052865916,4.497119232,2.495034601,0.400796045,56.8
00002429_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-42.60841751,16.30614853,-0.32306,0.04333,-8.790914884,1.179069962,-3.805922461,9.969984846,0.726432688,1.376590036,13.75206279,2.511067992,1.736045129,2.350440275,13.44997124,14.86951752,-1168.100135,-1167.784795,-1168.063676,8.580842876,-0.992100433,4.786471654,3.794371222,1.503952599,0.664914573,32.6
00002430_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-163.3860321,38.29932785,-0.30343,0.04558,-8.256755102,1.240295612,-3.508229745,9.497050714,0.647973582,1.543272793,14.29855563,3.045227774,1.82145619,1.895263078,13.5353823,14.41434032,-1576.836753,-1576.520313,-1576.797322,8.610775416,-1.072972713,4.841874065,3.768901351,1.466851183,0.681732416,42.7
00002431_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(c1ccccc1)c1ccccc1,-39.2609024,15.43382168,-0.31017,0.04395,-8.440159938,1.19594103,-3.622109454,9.636100968,0.680756508,1.468954006,14.05489104,2.861822938,1.727208315,2.59518603,13.44113443,15.11426328,-1092.87121,-1092.569069,-1092.833023,8.221679607,-1.039121732,4.63040067,3.591278938,1.392674774,0.718042733,40
00002432_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C1CCCCC1,-33.89650345,169.4067688,-0.30921,0.07131,-8.414036994,1.940444934,-3.23679603,10.35448193,0.505908872,1.976640569,15.71941278,2.887945882,1.659844765,2.823632246,13.37377088,15.34270949,-826.142051,-825.83866,-826.077476,8.255693857,-1.757176155,5.006435006,3.249258851,1.05441128,0.948396531,35
00002433_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,154.618866,26.89304352,-0.30948,0.07688,-8.421384072,2.092012432,-3.16468582,10.5133965,0.476308315,2.099480461,16.12216063,2.880598804,1.805836396,1.890700408,13.51976251,14.40977765,-1350.610224,-1350.28578,-1350.540489,8.828575462,-1.897586979,5.36308122,3.465494241,1.119659562,0.893128621,27.1
00002434_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2COc1ccccc1,-32.89299393,109.0163879,-0.30043,0.05115,-8.175120902,1.39186311,-3.391628896,9.566984012,0.601189808,1.663368185,14.69230525,3.126861974,1.647666757,1.791907704,13.36159287,14.31098495,-937.029573,-936.731573,-936.979162,8.1089972,-1.371753885,4.740375543,3.368621657,1.196910642,0.835484258,34.5
00002435_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2Cc1ccccc1,-33.15019989,109.7282028,-0.31137,0.05522,-8.472813618,1.502613508,-3.485100055,9.975427126,0.608792097,1.642596882,14.62420361,2.829169258,1.636903747,2.76331406,13.35082986,15.28239131,-861.813799,-861.509077,-861.76056,8.291912231,-1.448707725,4.870309978,3.421602253,1.201911381,0.832008097,37.7
00002436_LB-C,CCN1[C]N2C(=N1)[C@H](CCO)C[C@H]2c1ccccc1,33.0327034,83.92123413,-0.30642,0.04736,-8.338117188,1.288731904,-3.524692642,9.626849092,0.645250492,1.549785723,14.31990919,2.963865688,1.608422011,2.925328905,13.32234813,15.44440615,-822.500022,-822.197809,-822.454882,8.223638828,-1.228322596,4.725980712,3.497658116,1.294293507,0.77262228,26.7
00002437_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C,23.47059441,76.81147766,-0.30524,0.04345,-8.306007736,1.18233533,-3.561836203,9.488343066,0.668540179,1.495796411,14.14289764,2.99597514,1.598799157,2.973588378,13.31272527,15.49266562,-747.279504,-746.977173,-747.237736,8.226849773,-1.136565755,4.681707764,3.545142009,1.342248651,0.745018443,27.8
00002438_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(C)(C)C,42.01453018,173.758667,-0.3038,0.05316,-8.26682332,1.446558024,-3.410132648,9.713381344,0.59860744,1.670543888,14.7158318,3.035159556,1.684569743,2.930497265,13.39849586,15.44957451,-865.230259,-864.933394,-865.180077,8.078112261,-1.365522475,4.721817368,3.356294893,1.192836839,0.838337623,35.5
00002439_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(C)C,-0.81494242,183.7884521,-0.3036,0.04375,-8.26138104,1.19049875,-3.535441145,9.45187979,0.66120943,1.512380125,14.19726968,3.040601836,1.659603238,2.963284351,13.37352935,15.4823616,-825.913092,-825.615279,-825.871456,8.103908668,-1.13297385,4.618441259,3.485467409,1.315214634,0.760332173,34.1
00002440_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-86.15800476,-27.72728539,-0.30286,0.0343,-8.241244604,0.93335102,-3.653946792,9.174595624,0.72762483,1.374334628,13.74466812,3.060738272,1.772980888,3.014261474,13.486907,15.53333872,-1308.632255,-1308.336846,-1308.602923,8.038492463,-0.798164785,4.418328624,3.620163839,1.483093194,0.674266462,29.8
00002441_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-124.8592224,-78.4569397,-0.33438,-0.00838,-9.098947932,-0.228031532,-4.663489732,8.8709164,1.225811151,0.815786346,11.91338908,2.203034944,1.872302954,1.917766183,13.58622907,14.43684343,-2633.030106,-2632.699592,-2633.045367,8.99374866,0.415273175,4.289237742,4.704510918,2.579994897,0.387597666,32.7
00002442_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-75.39240265,-23.58150101,-0.29427,0.03736,-8.007498678,1.016617904,-3.495440387,9.024116582,0.676969507,1.477171409,14.08183295,3.294484198,1.781741944,2.692099538,13.49566806,15.21117678,-1284.601995,-1284.317224,-1284.570621,7.749017589,-0.853730464,4.301374027,3.447643563,1.38168014,0.723756513,46.5
00002443_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-179.9103394,39.4721756,-0.29192,0.04077,-7.943551888,1.109408778,-3.417071555,9.052960666,0.644892784,1.550645355,14.32272761,3.358430988,1.858579215,2.572119435,13.57250533,15.09119668,-1693.334935,-1693.054107,-1693.301906,7.641723039,-0.898765331,4.270244185,3.371478854,1.330939072,0.751349195,52
00002444_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-87.53743744,-20.93160629,-0.29417,0.04028,-8.004777538,1.096075192,-3.454351173,9.10085273,0.655572746,1.52538373,14.23990382,3.297205338,1.771024159,2.595245553,13.48495027,15.1143228,-1209.380654,-1209.096039,-1209.344398,7.744772611,-0.986576518,4.365674565,3.379098046,1.307736461,0.764680064,49.5
00002445_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C1CCCCC1,68.83105469,130.9104462,-0.30449,0.05397,-8.285599186,1.468599258,-3.408499964,9.754198444,0.595531866,1.67917127,14.74411788,3.01638369,1.71863985,2.944599475,13.43256596,15.46367672,-942.655753,-942.357709,-942.604527,8.110194502,-1.393931176,4.752062839,3.358131663,1.186542418,0.842784872,35.2
00002446_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,159.5660858,39.59715271,-0.30538,0.04092,-8.309817332,1.113490488,-3.598163422,9.42330782,0.686955168,1.455699071,14.01143288,2.992165544,1.849666646,2.902951758,13.56359276,15.422029,-1467.115622,-1466.818467,-1467.078722,8.086003567,-1.00410066,4.545052114,3.540951453,1.379339211,0.724984827,40.1
00002447_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2COc1ccccc1,9.193243027,35.70612717,-0.30344,0.05175,-8.257027216,1.40818995,-3.424418633,9.665217166,0.606641464,1.64842013,14.64329595,3.04495566,1.70221256,1.851077896,13.41613868,14.37015514,-1053.544769,-1053.242096,-1053.495807,8.236156072,-1.332324567,4.78424032,3.451915753,1.245309764,0.803013057,28.1
00002448_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2Cc1ccccc1,2.947860718,39.96195221,-0.30913,0.04346,-8.411860082,1.182607444,-3.614626319,9.594467526,0.680888407,1.468669446,14.05395807,2.890122794,1.695794956,2.815777969,13.40972107,15.33485522,-978.325556,-978.024171,-978.28414,8.201107789,-1.126987342,4.664047566,3.537060223,1.341195051,0.745603706,37.6
00002449_LB-C,CCN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2c1ccccc1,-9.798895836,5.559788704,-0.30628,0.0455,-8.334307592,1.2381187,-3.548094446,9.572426292,0.657564436,1.52076351,14.22475578,2.967675284,1.668283375,2.92683334,13.38220949,15.44591059,-939.011295,-938.710773,-938.96795,8.177624351,-1.179478133,4.678551242,3.499073109,1.308472643,0.764249834,26.7
00002450_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C,-110.5150146,114.2663422,-0.31504,0.03738,-8.572679456,1.017162132,-3.777758662,9.589841588,0.74409261,1.343918737,13.64494534,2.72930342,1.420133301,2.721953791,13.13405942,15.24103104,-936.518201,-936.204275,-936.482394,8.542365956,-0.9743586,4.758362278,3.784003678,1.504581093,0.664636824,27.9
00002451_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(C)(C)C,-67.04801178,134.2248688,-0.31366,0.03716,-8.535127724,1.011175624,-3.76197605,9.546303348,0.741253619,1.349065927,13.66182113,2.766855152,1.547768291,2.693232073,13.26169441,15.21230932,-1054.469737,-1054.161148,-1054.435942,8.397138715,-0.919609263,4.658373989,3.738764726,1.50034773,0.666512156,35.8
00002452_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(C)C,-88.46369934,124.9464951,-0.31427,0.03728,-8.551726678,1.014440992,-3.768642843,9.56616767,0.742338487,1.347094374,13.65535711,2.750256198,1.509307449,2.689452136,13.22323356,15.20852938,-1015.151598,-1014.841364,-1015.117145,8.441901468,-0.937514364,4.689707916,3.752193552,1.501048328,0.666201069,35.4
00002453_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-9.638731956,-3.196508646,-0.30685,0.03132,-8.34981809,0.852261048,-3.748778521,9.202079138,0.763595932,1.309593147,13.53240407,2.952164786,1.669263787,2.41041663,13.3831899,14.92949388,-1497.867124,-1497.567957,-1497.841005,8.140752904,-0.710734557,4.42574373,3.715009174,1.559206091,0.641352035,44.4
00002455_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-17.88446808,2.364787102,-0.32249,0.02957,-8.775404386,0.804641098,-3.985381644,9.580045484,0.828976589,1.206306684,13.19376489,2.52657849,1.681274716,1.764593831,13.39520083,14.28367108,-1473.846307,-1473.529794,-1473.808364,8.612761848,-1.03248215,4.822621999,3.790139849,1.489351651,0.671433103,35.8
00002456_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-167.479126,-11.48740768,-0.30043,0.03284,-8.175120902,0.893622376,-3.640749263,9.068743278,0.730809925,1.368344853,13.7250298,3.126861974,1.773533758,2.473040454,13.48745987,14.9921177,-1882.576198,-1882.285082,-1882.551895,7.921673922,-0.661318654,4.291496288,3.630177634,1.535384021,0.651302857,46.6
00002457_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(c1ccccc1)c1ccccc1,-9.291685104,3.965131998,-0.3037,0.03671,-8.26410218,0.998930494,-3.632585843,9.263032674,0.712276442,1.403949283,13.84176392,3.037880696,1.664541458,2.226446309,13.37846757,14.74552356,-1398.613427,-1398.317704,-1398.577242,8.047036842,-0.984644509,4.515840676,3.531196167,1.38062293,0.724310729,48.6
00002458_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C1CCCCC1,-60.2666893,152.3353271,-0.31351,0.03848,-8.531046014,1.047094672,-3.741975671,9.578140686,0.730955119,1.368073052,13.72413866,2.770936862,1.59415971,2.752202615,13.30808582,15.27127986,-1131.888228,-1131.578771,-1131.853511,8.42075821,-0.944698174,4.682728192,3.738030018,1.49195809,0.670260114,29.4
00002459_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,153.3930054,17.110672,-0.3162,0.04776,-8.60424468,1.299616464,-3.652314108,9.903861144,0.673444334,1.484903725,14.10718444,2.697738196,1.756514113,2.699865537,13.47044023,15.21894278,-1656.357301,-1656.044827,-1656.314415,8.502855004,-1.1669881,4.834921552,3.667933452,1.391308593,0.718747807,26.2
00002460_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2COc1ccccc1,79.93710327,33.00738144,-0.31053,0.04138,-8.449956042,1.126007732,-3.661974155,9.575963774,0.700193475,1.42817669,13.92119688,2.852026834,1.578852632,1.74035136,13.29277875,14.25942861,-1242.779219,-1242.469906,-1242.738763,8.416839768,-1.100864398,4.758852083,3.657987685,1.405893025,0.711291672,26.3
00002461_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2Cc1ccccc1,94.53530121,42.22423553,-0.31577,0.04065,-8.592543778,1.10614341,-3.743200184,9.698687188,0.722342485,1.384384859,13.77761921,2.709439098,1.568876432,2.677390768,13.28280255,15.19646801,-1167.566341,-1167.254061,-1167.527314,8.497575992,-1.061979308,4.77977765,3.717798342,1.445885722,0.691617591,26.3
00002462_LB-C,CCN1[C]N2C(=N1)[C@H](Cl)C[C@H]2c1ccccc1,128.959671,2.230209827,-0.31353,0.03593,-8.531590242,0.977705602,-3.77694232,9.509295844,0.750070958,1.333207198,13.60982606,2.770392634,1.531287232,2.663872897,13.24521335,15.18295014,-1128.247561,-1127.938439,-1128.209091,8.411642391,-1.046822558,4.729232474,3.682409916,1.433651535,0.697519568,30.9
00002463_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2C,-110.1042633,114.9818039,-0.31467,0.05749,-8.562611238,1.564383386,-3.499113926,10.12699462,0.604512924,1.654224351,14.6623259,2.739371638,1.412810331,2.730451743,13.12673645,15.24952899,-576.160821,-575.845816,-576.105451,8.571727057,-1.506695218,5.039211138,3.53251592,1.238156964,0.807652042,27.8
00002464_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2C(C)(C)C,-67.02655792,134.2304382,-0.31313,0.05739,-8.520705682,1.561662246,-3.479521718,10.08236793,0.600408132,1.665533738,14.69940532,2.781277194,1.542467649,2.701628659,13.25639376,15.22070591,-694.112291,-693.802931,-694.059084,8.418118704,-1.44783696,4.932977832,3.485140872,1.231123199,0.812266393,35.8
00002465_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2C(C)C,-89.48138428,125.8442764,-0.31258,0.05772,-8.505739412,1.570642008,-3.467548702,10.07638142,0.596637498,1.676059589,14.7339158,2.796243464,1.503112868,2.732407119,13.21703898,15.25148437,-654.794245,-654.484486,-654.740077,8.428976053,-1.473987115,4.951481584,3.477494469,1.221146396,0.818902634,34.1
00002466_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-9.713298798,-3.201299667,-0.30785,0.03201,-8.37702949,0.871036914,-3.752996288,9.248066404,0.761509516,1.313181227,13.5441681,2.924953386,1.667030335,2.438987624,13.38095645,14.95806487,-1137.509816,-1137.209183,-1137.482376,8.180644816,-0.746680816,4.463662816,3.716982,1.547602917,0.646160581,41.6
00002467_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,154.2908173,-9.635028839,-0.33286,-0.01373,-9.057586604,-0.373612522,-4.715599563,8.683974082,1.280340028,0.781042518,11.79947656,2.244396272,1.796015517,2.210801205,13.50994163,14.72987845,-2461.898576,-2461.574802,-2461.918979,8.810343824,0.555194194,4.127574815,4.682769009,2.656320791,0.376460555,55.8
00002468_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-17.95311165,2.307839155,-0.32226,0.04195,-8.769145764,1.14151823,-3.813813767,9.910663994,0.733814377,1.362742447,13.70666152,2.532837112,1.677306056,1.76288951,13.39123217,14.28196676,-1113.489052,-1113.172209,-1113.450721,8.62174161,-1.043040173,4.832390892,3.789350718,1.485721994,0.673073431,35.7
00002469_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-167.6765594,-10.85334587,-0.31307,0.03836,-8.519072998,1.043829304,-3.737621847,9.562902302,0.730417222,1.369080533,13.72744183,2.782909878,1.773894239,2.522353282,13.48782035,15.04143053,-1522.225112,-1521.921865,-1522.192854,8.251775416,-0.877785341,4.564780379,3.686995037,1.489001801,0.67159086,43
00002470_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2C(c1ccccc1)c1ccccc1,-15.5969305,5.041676998,-0.31283,0.03811,-8.512542262,1.037026454,-3.737757904,9.549568716,0.73149032,1.367072089,13.72085686,2.789440614,1.66574658,2.51168557,13.37967269,15.03076282,-1038.259316,-1037.953417,-1038.226533,8.323940049,-0.892071326,4.608005687,3.715934361,1.498280288,0.66743186,41
00002471_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2C1CCCCC1,-60.3120079,151.9501648,-0.31365,0.05835,-8.53485561,1.58778519,-3.47353521,10.1226408,0.5959634,1.677955391,14.74013145,2.767127266,1.589218515,2.74150172,13.30314463,15.26057897,-771.540781,-771.230027,-771.486904,8.456051396,-1.466068598,4.961059997,3.494991399,1.231084172,0.812292143,30
00002472_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,153.5023193,17.44061852,-0.3178,0.05852,-8.64778292,1.592411128,-3.527685896,10.24019405,0.607633397,1.645729161,14.63447323,2.654199956,1.754516448,2.65789067,13.46844256,15.17696792,-1295.997519,-1295.683577,-1295.944239,8.542801339,-1.449823392,4.996312365,3.546488973,1.258686719,0.794478868,34.1
00002473_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2COc1ccccc1,79.94564819,32.97455597,-0.31007,0.0418,-8.437438798,1.13743652,-3.650001139,9.574875318,0.695701399,1.437398287,13.95143118,2.864544078,1.57884187,1.741696575,13.29276798,14.26077382,-882.42168,-882.112417,-882.380437,8.415479198,-1.12227977,4.768879484,3.646599714,1.394215299,0.717249338,26.4
00002474_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2Cc1ccccc1,94.24766541,42.6127739,-0.31573,0.04112,-8.591455322,1.118932768,-3.736261277,9.71038809,0.718799712,1.391208125,13.79999025,2.710527554,1.568573159,2.674701293,13.28249927,15.19377854,-807.208864,-806.895509,-807.168999,8.526828247,-1.084782461,4.805805354,3.721022893,1.440550579,0.694179028,26.6
00002475_LB-C,CCN1[C]N2C(=N1)[C@H](F)C[C@H]2c1ccccc1,130.3236237,3.543404341,-0.31318,0.04143,-8.522066252,1.127368302,-3.697348975,9.649434554,0.70835184,1.411727822,13.86726695,2.779916624,1.529269707,2.665584013,13.24319582,15.18466126,-767.890119,-767.580053,-767.850685,8.437329952,-1.073054348,4.75519215,3.682137802,1.425614188,0.701452054,30.7
00002477_LB-C,CCN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(C)(C)C,10.24436951,176.3201752,-0.30488,0.0473,-8.296211632,1.28709922,-3.504556206,9.583310852,0.640797027,1.560556554,14.35522287,3.005771244,1.658416489,2.928685084,13.3723426,15.44776233,-825.912511,-825.613502,-825.868386,8.136453503,-1.200703025,4.668578264,3.467875239,1.287989404,0.776403903,31.6
00002478_LB-C,CCN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(C)C,-27.28533554,107.7771149,-0.30513,0.04774,-8.303014482,1.299072236,-3.501971123,9.602086718,0.638600864,1.565923344,14.37281864,2.998968394,1.628346342,2.93387144,13.34227246,15.45294869,-786.593518,-786.293364,-786.54869,8.167610556,-1.219832639,4.693721597,3.473888958,1.285536886,0.777885108,30.5
00002479_LB-C,CCN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-89.64616394,-54.13350296,-0.30752,0.03956,-8.368049728,1.076482984,-3.645783372,9.444532712,0.703673586,1.421113454,13.89803907,2.933933148,1.750398458,2.633339768,13.46432457,15.15241701,-1269.315582,-1269.017973,-1269.283626,8.098357543,-0.869567498,4.483962521,3.614395022,1.456730661,0.686468698,42.3
00002481_LB-C,CCN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-79.61885071,-55.0646553,-0.30404,0.04039,-8.273354056,1.099068446,-3.587142805,9.372422502,0.686460384,1.456748303,14.01487293,3.02862882,1.757497008,2.594328658,13.47142312,15.1134059,-1245.286493,-1244.992006,-1245.251426,8.013403552,-0.954222164,4.483812858,3.529590694,1.38922061,0.719828077,42
00002482_LB-C,CCN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-186.5376892,27.4117775,-0.30232,0.04055,-8.226550448,1.10342227,-3.561564089,9.329972718,0.679784344,1.471054768,14.06177869,3.075432428,1.842345919,2.684921714,13.55627203,15.20399896,-1654.01581,-1653.725218,-1653.97601,7.907415149,-1.08301372,4.495214434,3.412200714,1.295056541,0.772167058,48.7
00002483_LB-C,CCN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-74.69287872,-49.68695068,-0.29737,0.0418,-8.091854018,1.13743652,-3.477208749,9.229290538,0.655033051,1.526640523,14.24402439,3.210128858,1.749316825,2.554331409,13.46324294,15.07340865,-1170.056216,-1169.768356,-1170.019179,7.833073604,-1.007828622,4.420451113,3.412622491,1.317285495,0.759136879,48.8
00002484_LB-C,CCN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C1CCCCC1,51.45700455,157.4597015,-0.30467,0.04799,-8.290497238,1.305875086,-3.492311076,9.596372324,0.635460789,1.57366122,14.39818836,3.011485638,1.694451093,2.910523432,13.40837721,15.42960068,-903.330617,-903.032568,-903.285958,8.110330559,-1.215233913,4.662782236,3.447548323,1.274516891,0.784611021,32.2
00002485_LB-C,CCN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,178.9887695,42.64651871,-0.30907,0.0478,-8.410227398,1.30070492,-3.554761239,9.710932318,0.650623805,1.536986493,14.27794511,2.891755478,1.829764093,2.869365878,13.54369021,15.38844312,-1427.801796,-1427.498735,-1427.757591,8.246714095,-1.202879937,4.724797016,3.521917079,1.312638392,0.761824434,30.1
00002487_LB-C,CCN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2Cc1ccccc1,18.45538712,12.07511806,-0.30747,0.04478,-8.366689158,1.218526492,-3.574081333,9.58521565,0.666341679,1.500731579,14.15907828,2.935293718,1.66987043,2.884038592,13.38379655,15.40311584,-939.01109,-938.708874,-938.96823,8.223720462,-1.166280604,4.695000533,3.528719929,1.326076989,0.754104029,26.1
00002488_LB-C,CCN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2c1ccccc1,13.02828693,-7.591786385,-0.30767,0.04325,-8.372131438,1.17689305,-3.597619194,9.549024488,0.677706078,1.475565932,14.07656917,2.929851438,1.640150377,2.874860187,13.35407649,15.39393743,-899.691437,-899.389235,-899.650482,8.223339503,-1.114442887,4.668891195,3.554448308,1.35300891,0.739093433,26.6
00002489_LB-C,CCN1[C]N2C=CC=CC2=N1,-1.874442339,-186.2907257,-0.29837,0.00833,-8.119065418,0.226670962,-3.946197228,8.34573638,0.932959769,1.07185758,12.75295461,3.182917458,1.379534132,1.729564649,13.09346025,14.24864189,-474.473278,-474.173638,-474.464623,8.153623896,-0.235514667,4.194569281,3.959054615,1.868381756,0.535222524,25.3
00002490_LB-C,CCN1[C]N2CCCC2=N1,-12.68935966,-184.0316315,-0.30552,0.08356,-8.313626928,2.273784584,-3.019921172,10.58741151,0.430696581,2.321820148,16.85113254,2.988355948,1.351716502,2.978344532,13.06564262,15.49742178,-437.589141,-437.28183,-437.506257,8.362362545,-2.255389678,5.308876111,3.053486434,0.878131191,1.138782007,24.6
00002491_LB-C,CCN1[C]N2CCOC2=N1,-3.852870941,-188.5689392,-0.31258,0.08727,-8.505739412,2.374738878,-3.065500267,10.88047829,0.431841856,2.315662517,16.83094388,2.796243464,1.315630921,2.777317539,13.02955704,15.29639479,-473.482363,-473.166688,-473.396366,8.589958695,-2.340098766,5.46502873,3.124929965,0.893425064,1.119288053,24.3
00002492_LB-C,CCN1[C]N2CCOCC2=N1,-13.79335117,-185.629715,-0.31125,0.07796,-8.46954825,2.121400744,-3.174073753,10.59094899,0.475629908,2.10247502,16.13197871,2.832434626,1.374682604,2.819822289,13.08860872,15.33889954,-512.808136,-512.495346,-512.731916,8.511453806,-2.074052908,5.292753357,3.218700449,0.978699732,1.021763844,25.4
00002493_LB-C,CCN1[C]N2CC[C@@H](C#N)C2=N1,-11.3605938,-182.5009003,-0.32024,0.05994,-8.714178736,1.631051316,-3.54156371,10.34523005,0.606205635,1.649605252,14.64718154,2.58780414,1.387985665,1.592798603,13.10191178,14.11187585,-529.818311,-529.466377,-529.761228,9.576616848,-1.553308346,5.564962597,4.011654251,1.445954896,0.691584504,29.7
00002494_LB-C,CCN1[C]N2CC[C@@H](C(C)C)C2=N1,-85.40094757,126.883667,-0.30516,0.08157,-8.303830824,2.219633898,-3.042098463,10.52346472,0.439701339,2.274270991,16.69523594,2.998152052,1.501500444,1.706904168,13.21542656,14.22598141,-555.542723,-555.214568,-555.465029,8.929556967,-2.114162512,5.521859739,3.407697228,1.051493604,0.951028134,24.6
00002495_LB-C,CCN1[C]N2CC[C@@H](C(F)(F)F)C2=N1,-7.833076,-179.7984924,-0.31642,0.06563,-8.610231188,1.785884182,-3.412173503,10.39611537,0.559965314,1.785824899,15.09379679,2.691751688,1.412957427,1.626744439,13.12688354,14.14582168,-774.693775,-774.347795,-774.630669,9.414600172,-1.717202608,5.56590139,3.848698782,1.330645413,0.751515009,24.7
00002496_LB-C,CCN1[C]N2CC[C@@H](C)C2=N1,-110.8824005,117.2446442,-0.30493,0.08157,-8.297572202,2.219633898,-3.038969152,10.5172061,0.439058312,2.277601798,16.70615646,3.004410674,1.415658368,2.991423347,13.12958448,15.51050059,-476.907908,-476.602304,-476.828943,8.315912686,-2.148748201,5.232330443,3.083582242,0.908627575,1.10056092,24.5
00002497_LB-C,CCN1[C]N2CC[C@@H](CCO)C2=N1,-100.8649063,128.3853302,-0.30894,0.07642,-8.406689916,2.079495188,-3.163597364,10.4861851,0.477215888,2.095487649,16.10906963,2.89529296,1.47719065,2.891570157,13.19111677,15.4106474,-591.445654,-591.136886,-591.3728,8.402009555,-1.982459336,5.192234445,3.20977511,0.992121635,1.007940926,24.6
00002498_LB-C,CCN1[C]N2CC[C@@H](Cc3ccccc3)C2=N1,91.99768829,47.64101791,-0.30554,0.04421,-8.314171156,1.203015994,-3.555577581,9.51718715,0.664173759,1.505630095,14.17513875,2.98781172,1.563054613,2.966410865,13.27698073,15.48548811,-707.958181,-707.654004,-707.914962,8.277082018,-1.176049497,4.726565757,3.550516261,1.333543884,0.749881584,24.6
00002499_LB-C,CCN1[C]N2CC[C@@H](Cl)C2=N1,-10.16609001,-184.6902466,-0.31592,0.03589,-8.596625488,0.976617146,-3.810004171,9.573242634,0.758161698,1.318979846,13.56317968,2.705357388,1.368717661,2.709747466,13.08264378,15.22882471,-897.19622,-896.879954,-897.160853,8.606040632,-0.962385584,4.784213108,3.821827524,1.526517036,0.65508604,24.6
00002500_LB-C,CCN1[C]N2CC[C@@H](F)C2=N1,-9.743676186,-184.0326691,-0.31535,0.05584,-8.58111499,1.519484576,-3.530815207,10.10059957,0.617124555,1.620418426,14.55148843,2.720867886,1.359689235,2.723313352,13.07361535,15.2423906,-536.838973,-536.521756,-536.783988,8.631918674,-1.496218829,5.064068751,3.567849922,1.25685034,0.795639678,24.6
00002501_LB-C,CCN1[C]N2CC[C@@H](c3ccccc3)C2=N1,120.1065674,5.567957401,-0.30752,0.04595,-8.368049728,1.25036383,-3.558842949,9.618413558,0.658391483,1.518853183,14.21849251,2.933933148,1.520487557,2.923697197,13.23441367,15.44277444,-668.638819,-668.333272,-668.594894,8.314361636,-1.195260745,4.75481119,3.559550445,1.332376709,0.750538487,24.6
00002502_LB-C,CCN1[C]OC(C#N)=N1,7.719465256,-195.4088745,-0.36026,-0.01917,-9.803178964,-0.521642538,-5.162410751,9.281536426,1.435672045,0.696537906,11.52241632,1.498803912,1.291934229,1.667883061,13.00586034,14.18696031,-432.931157,-432.564713,-432.9436,9.971454262,0.33859145,4.816431406,5.155022856,2.758708513,0.36248846,22.8
00002503_LB-C,CCN1[C]OC(C(C)C)=N1,-16.3638916,-184.6243286,-0.32763,0.06885,-8.915270982,1.87350489,-3.520883046,10.78877587,0.57451455,1.740599956,14.94552046,2.386711894,1.383106985,2.442204686,13.0970331,14.96128193,-458.666442,-458.333688,-458.597502,9.054702196,-1.875953916,5.465328056,3.58937414,1.178667281,0.848415848,22.7
00002504_LB-C,CCN1[C]OC(C(F)(F)F)=N1,7.059042931,-194.2724915,-0.35486,0.02277,-9.656237404,0.619603578,-4.518316913,10.27584098,0.993358488,1.006685916,12.53928015,1.645745472,1.29372016,1.798528169,13.00764627,14.31760541,-677.798419,-677.435219,-677.769926,9.88318048,-0.77533442,5.32925745,4.55392303,1.945694607,0.513955271,22.8
00002505_LB-C,CCN1[C]OC(C)=N1,2.67004776,-190.6060028,-0.32946,0.06872,-8.965067844,1.869967408,-3.547550218,10.83503525,0.580760111,1.721881343,14.88414886,2.336915032,1.256078655,2.398701668,12.97000477,14.91777891,-380.033301,-379.69631,-379.960321,9.169996897,-1.985887972,5.577942435,3.592054463,1.156596309,0.864605906,22.8
00002506_LB-C,CCN1[C]OC(CCO)=N1,-7.021262169,-190.7132263,-0.32884,0.06497,-8.948196776,1.767924658,-3.590136059,10.71612143,0.601387218,1.662822171,14.69051506,2.3537861,1.352555896,2.417550341,13.06648201,14.93662759,-494.57096,-494.236152,-494.504979,9.110594411,-1.795435383,5.453014897,3.657579514,1.226650592,0.815228075,22.8
00002507_LB-C,CCN1[C]OC(Cc2ccccc2)=N1,112.3143387,-103.2930069,-0.32779,0.04079,-8.919624806,1.109953006,-3.9048359,10.02957781,0.760138846,1.315549133,13.55193161,2.38235807,1.464542974,2.3360207,13.17846909,14.85509795,-611.080143,-610.748266,-611.034153,9.030837798,-1.251452286,5.141145042,3.889692756,1.471433855,0.67960921,22.8
00002508_LB-C,CCN1[C]OC(Cl)=N1,8.200553894,-195.5969849,-0.34481,0.04808,-9.382762834,1.308324112,-4.037219361,10.69108695,0.762277037,1.31185901,13.53983302,1.919220042,1.199399747,1.312175889,12.91332586,13.83125314,-800.309489,-799.937339,-800.256533,10.12672251,-1.441006898,5.783864704,4.342857806,1.630433532,0.613333804,22.7
00002509_LB-C,CCN1[C]OC(F)=N1,8.068741798,-195.4644928,-0.34971,0.05904,-9.516098694,1.606561056,-3.954768819,11.12265975,0.703078075,1.422317145,13.90198554,1.785884182,1.214887775,1.303159682,12.92881389,13.82223693,-439.955916,-439.571351,-439.891804,10.46455204,-1.744577277,6.104564659,4.359987382,1.556989813,0.64226496,22.7
00002510_LB-C,CCN1[C]OC(c2ccccc2)=N1,123.4258194,-119.1837234,-0.32222,0.00394,-8.768057308,0.107212916,-4.330422196,8.875270224,1.056449884,0.946566435,12.34216998,2.533925568,1.430810696,1.551714678,13.14473681,14.07079192,-571.766288,-571.444743,-571.764312,8.749689613,-0.053769726,4.40172967,4.347959943,2.147423523,0.465674325,22.8
00002511_LB-C,CCN1[C]OC=N1,7.917717457,-195.5988007,-0.33756,0.058,-9.185480184,1.5782612,-3.803609492,10.76374138,0.672045372,1.487994772,14.11731887,2.116502692,1.19523534,2.194095456,12.90916145,14.7131727,-340.705093,-340.35683,-340.638441,9.476723798,-1.813694233,5.645209015,3.831514783,1.300262354,0.769075561,22.8
00002512_LB-C,CCN1[C]SC(C#N)=C1C#N,8.365870476,-189.1800385,-0.35047,-0.04767,-9.536779358,-1.297167438,-5.416973398,8.23961192,1.780642164,0.561595148,11.07998752,1.765203518,1.385665941,1.856288579,13.09959206,14.37536582,-832.115253,-831.769959,-832.162164,9.395933152,1.276513985,4.059709583,5.336223568,3.507058989,0.285139202,25.7
00002513_LB-C,CCN1[C]SC(C(C)C)=C1C(C)C,-68.0750885,139.5434418,-0.29556,0.06233,-8.042601384,1.696086562,-3.173257411,9.738687946,0.51698764,1.93428222,15.58053498,3.259381492,1.52981021,3.232573026,13.24373632,15.75165027,-883.544904,-883.256823,-883.487399,7.839087323,-1.564791557,4.70193944,3.137147883,1.046557167,0.955513976,25.7
00002514_LB-C,CCN1[C]SC(C(F)(F)F)=C1C(F)(F)F,11.87318707,-179.6148682,-0.33708,-0.00029,-9.172418712,-0.007891306,-4.590155009,9.164527406,1.149514976,0.86993212,12.09091361,2.129564164,1.386853692,2.183391295,13.10077981,14.70246854,-1321.835294,-1321.501349,-1321.835924,9.087110973,0.017143182,4.534983896,4.552127078,2.284667532,0.437700447,25.8
00002515_LB-C,CCN1[C]SC(C)=C1C,-17.30483055,-183.1128693,-0.29976,0.05981,-8.156889264,1.627513834,-3.264687715,9.784403098,0.544651818,1.836035365,15.25841886,3.145093612,1.343026897,1.667500314,13.05695301,14.18657756,-726.289623,-725.980171,-726.231644,8.420622153,-1.577689761,4.999155957,3.421466196,1.170840741,0.854087123,26
00002516_LB-C,CCN1[C]SC(CCO)=C1CCO,-100.4809723,133.2034912,-0.30224,0.05724,-8.224373536,1.557580536,-3.3333965,9.781954072,0.567960765,1.760685002,15.01137211,3.07760934,1.47956256,3.098652132,13.19348867,15.61772938,-955.367084,-955.071366,-955.313455,8.046900785,-1.459320171,4.753110478,3.293790307,1.141258407,0.876225747,25.8
00002517_LB-C,CCN1[C]SC(Cc2ccccc2)=C1Cc1ccccc1,-21.02989578,-6.496171474,-0.29956,0.04099,-8.151446984,1.115395286,-3.518025849,9.26684227,0.667784425,1.497489253,14.14844786,3.150535892,1.626322294,1.796515131,13.34024841,14.31559238,-1188.392831,-1188.094684,-1188.355628,8.112997276,-1.012345714,4.562671495,3.550325781,1.381297466,0.723957022,27.1
00002518_LB-C,CCN1[C]SC(Cl)=C1Cl,8.405063629,-193.4697723,-0.32329,0.0326,-8.797173506,0.88709164,-3.955040933,9.684265146,0.807616714,1.238211126,13.29836808,2.50480937,1.237325354,1.428295007,12.95125147,13.94737225,-1566.857274,-1566.529421,-1566.825941,8.921339124,-0.852614796,4.88697696,4.034362164,1.665250133,0.600510386,25.8
00002519_LB-C,CCN1[C]SC(F)=C1F,8.192800522,-193.3744965,-0.32723,0.03744,-8.904386422,1.018794816,-3.942795803,9.923181238,0.783299144,1.276651465,13.42440014,2.397596454,1.245004958,1.433661684,12.95893107,13.95273893,-846.133899,-845.796326,-846.094647,9.185833932,-1.068101873,5.126967903,4.05886603,1.606640978,0.622416591,25.3
00002520_LB-C,CCN1[C]SC(c2ccccc2)=C1c1ccccc1,67.02256012,-48.36674118,-0.29613,0.01464,-8.058111882,0.398374896,-3.829868493,8.456486778,0.86725688,1.153060902,13.01919111,3.243870994,1.567070696,2.04867504,13.28099681,14.56775229,-1109.758093,-1109.464908,-1109.749249,7.977974309,-0.240657622,4.109315965,3.868658344,1.821047287,0.54913456,25.5
00002521_LB-C,CCN1[C]SC=C1,7.515224457,-191.0578308,-0.30866,0.0527,-8.399070724,1.43404078,-3.482514972,9.833111504,0.616687329,1.62156729,14.55525514,2.902912152,1.214346955,2.927734899,12.92827307,15.44681214,-647.648201,-647.339512,-647.592308,8.399859855,-1.52092678,4.960393317,3.439466537,1.192438714,0.838617522,25.5
00002522_LB-C,CC[C@@H]1CCC2=NN(C(C)C)[C]N21,-88.00693512,125.8936539,-0.30257,0.08516,-8.233353298,2.317322824,-2.958015237,10.55067612,0.414658456,2.411623314,17.14556484,3.068629578,1.498935106,2.993578571,13.21286122,15.51265582,-555.545505,-555.245964,-555.463853,8.150929967,-2.221865233,5.1863976,2.964532367,0.847259778,1.18027555,36.2
00002524_LB-C,CC[C@@H]1CCC2=NN(C3CCCCC3)[C]N21,-58.60640717,150.0803986,-0.30199,0.08457,-8.217570686,2.301268098,-2.958151294,10.51883878,0.415951763,2.404124921,17.1209803,3.08441219,1.586727788,2.98227627,13.3006539,15.50135352,-672.281636,-671.985457,-672.201884,8.059445241,-2.170163573,5.114804407,2.944640834,0.847628663,1.179761898,40.9
00002525_LB-C,CC[C@@H]1CCC2=NN(CC)[C]N21,-100.6548309,126.3987427,-0.30476,0.08414,-8.292946264,2.289567196,-3.001689534,10.58251346,0.425708887,2.349023077,16.94032116,3.009036612,1.45853078,2.988953846,13.17245689,15.50803109,-516.226777,-515.922471,-516.145122,8.280592288,-2.221946867,5.251269578,3.029322711,0.873769281,1.144466877,26.2
00002526_LB-C,CC[C@@H]1CCC2=NN(Cc3ccccc3)[C]N21,89.41686249,44.91861343,-0.30796,0.05365,-8.380022744,1.45989161,-3.460065567,9.839914354,0.608341358,1.643813932,14.62819388,2.921960132,1.560338298,2.848971453,13.27426441,15.3680487,-707.958208,-707.655616,-707.906134,8.233951949,-1.417006444,4.825479196,3.408472753,1.203785783,0.830712585,36.2
00002527_LB-C,CC[C@@H]1CCC2=NN(Cc3ccccn3)[C]N21,107.6030655,28.94548416,-0.31063,0.03669,-8.452677182,0.998386266,-3.727145458,9.451063448,0.734923289,1.360686231,13.69991993,2.849305694,1.549965119,2.781741474,13.26389123,15.30081872,-723.997913,-723.692045,-723.961017,8.323096495,-1.003991814,4.663544155,3.65955234,1.435852528,0.696450353,35.1
00002528_LB-C,CC[C@@H]1CCC2=NN([C@H](C)C3CCCCC3)[C]N21,-33.74940872,170.505127,-0.30323,0.08651,-8.251312822,2.354058214,-2.948627304,10.60537104,0.409905648,2.439585803,17.23724379,3.050670054,1.668189789,1.815880498,13.3821159,14.33495774,-750.915469,-750.595771,-750.826168,8.699430157,-2.430005231,5.564717694,3.134712463,0.882921899,1.13260301,32.3
00002529_LB-C,CC[C@@H]1CCC2=NN([C@H](C)c3cccc4ccccc34)[C]N21,16.02665901,18.90920258,-0.28453,0.01844,-7.742459642,0.501778216,-3.620340713,8.244237858,0.794910767,1.258002837,13.36325799,3.559523234,1.662348468,1.861091566,13.37627458,14.38016881,-900.913847,-900.63309,-900.89926,7.63979103,-0.396932692,4.018361861,3.621429169,1.63185269,0.612800411,34.9
00002530_LB-C,CC[C@@H]1CCC2=NN([C@H](C)c3ccccc3)[C]N21,24.34882736,75.50990295,-0.30588,0.05628,-8.323423032,1.531457592,-3.39598272,9.854880624,0.585126247,1.709032887,14.84202339,2.978559844,1.592761842,2.970227752,13.30668796,15.489305,-747.276331,-746.975215,-747.222484,8.193787922,-1.465252256,4.829520089,3.364267833,1.171782894,0.853400408,27.3
00002531_LB-C,CC[C@@H]1CCC2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,105.138588,99.89216614,-0.30563,0.06047,-8.316620182,1.645473358,-3.335573412,9.96209354,0.558419269,1.79076915,15.11000722,2.985362694,1.778913041,2.74869656,13.49283916,15.26777381,-1022.49596,-1022.199845,-1022.447223,8.057703711,-1.326202002,4.691952856,3.365750855,1.207202967,0.828361119,35.2
00002532_LB-C,CC[C@@H]1CCC2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,46.72052002,184.8954773,-0.29267,0.067,-7.963960438,1.8231638,-3.070398319,9.787124238,0.48161981,2.076326552,16.04624728,3.338022438,1.676750305,1.885910579,13.39067642,14.40498782,-865.228973,-864.944614,-865.17139,7.737806493,-1.566914046,4.652360269,3.085446223,1.023134264,0.977388829,34.2
00002533_LB-C,CC[C@@H]1CCC2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,80.56819153,149.8363953,-0.30378,0.05685,-8.266279092,1.54696809,-3.359655501,9.813247182,0.575104493,1.738814446,14.93966642,3.035703784,1.706423154,2.144550888,13.42034927,14.66362813,-904.548818,-904.247251,-904.501204,8.206060264,-1.2956436,4.750851932,3.455208332,1.256455136,0.795889938,32.2
00002534_LB-C,CC[C@@H]1CCC2=NN(c3c(C)cc(C)cc3C)[C]N21,-31.86982155,102.7012253,-0.30398,0.05736,-8.271721372,1.560845904,-3.355437734,9.832567276,0.572534216,1.746620503,14.96525967,3.030261504,1.62067169,2.003283721,13.3345978,14.52236097,-786.600036,-786.297375,-786.549305,8.235829535,-1.380461533,4.808145534,3.427684001,1.221782653,0.818476181,32.2
00002535_LB-C,CC[C@@H]1CCC2=NN(c3c(C)cccc3C)[C]N21,24.4249382,73.88014984,-0.30818,0.05401,-8.386009252,1.469687714,-3.458160769,9.855696966,0.606698641,1.648264778,14.6427866,2.915973624,1.590161975,2.825694627,13.30408809,15.34477187,-747.28032,-746.978656,-747.231358,8.20869977,-1.332324567,4.770512168,3.438187601,1.238979544,0.807115828,32.1
00002536_LB-C,CC[C@@H]1CCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,114.2437897,-7.730814457,-0.31742,0.01997,-8.637442588,0.543411658,-4.047015465,9.180854246,0.891983128,1.121097439,12.9143944,2.664540288,1.541364986,2.637457765,13.2552911,15.15653501,-2047.462334,-2047.151699,-2047.447211,8.452813239,-0.411518002,4.432165621,4.020647618,1.823669133,0.548345082,33.4
00002537_LB-C,CC[C@@H]1CCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,95.26939392,-13.24622154,-0.3246,0.02302,-8.83282044,0.626406428,-4.103207006,9.459226868,0.889941005,1.12366999,12.92282887,2.469162436,1.53265657,2.451505593,13.24658268,14.97058284,-1164.873413,-1164.554507,-1164.852174,8.677878728,-0.577942925,4.627910826,4.049967902,1.772099833,0.564302293,37.5
00002538_LB-C,CC[C@@H]1CCC2=NN(c3c(F)cccc3F)[C]N21,109.6052551,-5.427520752,-0.31228,0.03642,-8.497575992,0.991039188,-3.753268402,9.48861518,0.742311888,1.347142645,13.65551538,2.804406884,1.525387048,2.741920065,13.23931316,15.26099731,-867.140969,-866.834272,-867.106217,8.345654746,-0.945650573,4.645652659,3.700002086,1.473422191,0.678692099,37.3
00002539_LB-C,CC[C@@H]1CCC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,94.31149292,108.7349777,-0.28868,0.04278,-7.855386952,1.164103692,-3.34564163,9.019490644,0.620507208,1.611584824,14.52252622,3.446595924,1.757690016,1.952498535,13.47161613,14.47157578,-983.180328,-982.902223,-983.146754,7.567626397,-0.913595544,4.24061097,3.327015427,1.305122272,0.766211735,39.6
00002540_LB-C,CC[C@@H]1CCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,70.91382599,-3.290289164,-0.32632,0.01077,-8.879624048,0.293066778,-4.293278635,9.172690826,1.004734695,0.995287617,12.50190922,2.422358828,1.614081562,1.70777646,13.32800768,14.22685371,-1342.850523,-1342.530841,-1342.844877,8.698994775,-0.153635564,4.42631517,4.272679605,2.062188334,0.484921762,33.4
00002541_LB-C,CC[C@@H]1CCC2=NN(c3cc(C)cc(C)c3)[C]N21,28.54881859,75.61717224,-0.2908,0.0439,-7.91307512,1.19458046,-3.35924733,9.10765558,0.619508639,1.614182494,14.53104305,3.388907756,1.594422974,1.837488677,13.30834909,14.35656592,-747.282625,-746.99826,-747.244836,7.737969761,-1.028291595,4.383130678,3.354839083,1.28389342,0.778880851,33.2
00002542_LB-C,CC[C@@H]1CCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,114.0215378,-4.068034172,-0.31344,0.02174,-8.529141216,0.591575836,-3.96878269,9.120717052,0.863486717,1.158095406,13.03569744,2.77284166,1.536012179,1.714773174,13.24993829,14.23385042,-1587.865137,-1587.543088,-1587.849848,8.763404159,-0.416035095,4.589719627,4.173684532,1.897680467,0.526959105,33.3
00002543_LB-C,CC[C@@H]1CCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,107.6789246,-7.264827251,-0.31117,0.02531,-8.467371338,0.688720534,-3.889325402,9.156091872,0.82605397,1.210574655,13.20775803,2.834611538,1.534972284,1.67687227,13.2488984,14.19594952,-966.394997,-966.086459,-966.37408,8.395750933,-0.569180854,4.482465893,3.91328504,1.708189216,0.58541524,35.7
00002544_LB-C,CC[C@@H]1CCC2=NN(c3cc(F)cc(F)c3)[C]N21,109.2797852,-3.979498625,-0.31294,0.02535,-8.515535516,0.68980899,-3.912863263,9.205344506,0.83160923,1.202487856,13.18124432,2.78644736,1.533683433,1.704305214,13.24760955,14.22338246,-867.153759,-866.844455,-867.132722,8.416594866,-0.572446222,4.494520544,3.922074322,1.711268959,0.584361678,34.5
00002545_LB-C,CC[C@@H]1CCC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,102.5223083,12.51545429,-0.33922,-0.04525,-9.230651108,-1.23131585,-5.230983479,7.999335258,1.710341377,0.584678599,11.15566986,2.071331768,1.631914496,1.660749404,13.34584061,14.17982665,-1077.683499,-1077.351878,-1077.728754,9.023871679,1.231451907,3.896209886,5.127661793,3.374165694,0.296369559,33.7
00002546_LB-C,CC[C@@H]1CCC2=NN(c3ccc(Br)cc3)[C]N21,116.9504547,0.086285375,-0.29763,0.02986,-8.098928982,0.812532404,-3.643198289,8.911461386,0.744709156,1.342806104,13.64129742,3.203053894,1.532397737,1.683744573,13.24632385,14.20282182,-3242.258458,-3241.964925,-3242.216973,7.987443876,-1.128864929,4.558154403,3.429289474,1.289998677,0.775194594,32.6
00002547_LB-C,CC[C@@H]1CCC2=NN(c3ccc(C#N)cc3)[C]N21,120.3127213,-1.124110103,-0.31373,0.00212,-8.537032522,0.057688168,-4.239672177,8.59472069,1.045689605,0.956306723,12.37410489,2.764950354,1.556130382,1.699892756,13.2700565,14.21897,-760.885556,-760.576398,-760.886824,8.412622001,0.034504055,4.189058973,4.223563028,2.129175642,0.469665339,32.6
00002548_LB-C,CC[C@@H]1CCC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,3.833664179,176.6619873,-0.28931,0.04272,-7.872530134,1.162471008,-3.355029563,9.035001142,0.622923185,1.605334373,14.50203324,3.429452742,1.655925224,1.806645288,13.36985134,14.32572253,-825.911579,-825.62981,-825.875916,7.667328967,-0.970440158,4.318884562,3.348444404,1.298029591,0.770398461,31.4
00002549_LB-C,CC[C@@H]1CCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,80.26038361,2.278511524,-0.3144,0.0191,-8.55526416,0.51973774,-4.01776321,9.0750019,0.889389412,1.124366882,12.92511373,2.746718716,1.57776737,1.710520913,13.29169348,14.22959816,-1005.748243,-1005.439389,-1005.70793,8.404349736,-1.096973168,4.750661452,3.653688284,1.405008356,0.711739539,31
00002550_LB-C,CC[C@@H]1CCC2=NN(c3ccc(C)cc3)[C]N21,66.82085419,39.34346008,-0.28906,0.04288,-7.865727284,1.166824832,-3.349451226,9.032552116,0.621021798,1.610249435,14.51814796,3.436255592,1.560208975,1.749928004,13.27413509,14.26900525,-707.962754,-707.678578,-707.925123,7.732826806,-1.023992193,4.3784095,3.354417306,1.28495467,0.77823757,31.3
00002551_LB-C,CC[C@@H]1CCC2=NN(c3ccc(Cl)cc3)[C]N21,116.6391525,-0.166114539,-0.29738,0.03146,-8.092126132,0.856070644,-3.618027744,8.948196776,0.731439254,1.367167532,13.72116978,3.209856744,1.531686686,1.687303922,13.2456128,14.20638117,-1128.254259,-1127.960562,-1128.210573,7.991906546,-1.18875722,4.590331883,3.401574663,1.260334817,0.793439955,30.9
00002552_LB-C,CC[C@@H]1CCC2=NN(c3ccc(F)cc3)[C]N21,115.8823929,1.024092555,-0.29769,0.03931,-8.100561666,1.069680134,-3.515440766,9.1702418,0.673827585,1.484059159,14.10441541,3.20142121,1.527832686,1.693974113,13.2417588,14.21305136,-767.898082,-767.603296,-767.851936,8.02153976,-1.255697264,4.638618512,3.382921248,1.233573761,0.810652781,35.4
00002553_LB-C,CC[C@@H]1CCC2=NN(c3ccc(O)cc3)[C]N21,112.5587921,10.63494205,-0.27937,0.04816,-7.602048818,1.310501024,-3.145773897,8.912549842,0.555166231,1.801262296,15.14441047,3.699934058,1.533255554,1.720894805,13.24718167,14.23997205,-743.875955,-743.598782,-743.822172,7.542265372,-1.463510726,4.502888049,3.039377323,1.02576551,0.974881677,32.6
00002554_LB-C,CC[C@@H]1CCC2=NN(c3ccc(OC)cc3)[C]N21,83.65068054,37.58462524,-0.27594,0.04938,-7.508713716,1.343698932,-3.082507392,8.852412648,0.536681479,1.86330261,15.34781836,3.79326916,1.567915717,1.749845747,13.28184183,14.26892299,-783.175672,-782.903569,-783.120096,7.404303574,-1.512300766,4.45830217,2.946001404,0.973344105,1.02738589,30.8
00002555_LB-C,CC[C@@H]1CCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,106.0624542,9.330833435,-0.32257,-0.02473,-8.777581298,-0.672937922,-4.72525961,8.104643376,1.37748679,0.725959775,11.61888005,2.524401578,1.584635569,1.689259052,13.29856168,14.2083363,-873.16717,-872.850747,-873.19067,8.610312822,0.6394679,3.985422461,4.624890361,2.683480994,0.372650301,35.5
00002556_LB-C,CC[C@@H]1CCC2=NN(c3ccccc3)[C]N21,118.5164185,2.165086746,-0.29763,0.04009,-8.098928982,1.090905026,-3.504011978,9.189834008,0.668026209,1.496947256,14.14667085,3.203053894,1.527464115,1.731859446,13.24139023,14.25093669,-668.642953,-668.349208,-668.585226,7.993212693,-1.570832488,4.78202259,3.211190103,1.078177871,0.927490748,38.7
00002557_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(C(C)C)[C]N21,-88.89021301,124.6150131,-0.31731,0.05763,-8.634449334,1.568192982,-3.533128176,10.20264232,0.61175303,1.634646582,14.59813744,2.667533542,1.516939843,2.619441059,13.23086596,15.1385183,-647.777389,-647.464574,-647.723885,8.512134091,-1.455918746,4.984026418,3.528107673,1.248743757,0.800804804,39.4
00002558_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(C)[C]N21,-112.7766113,115.5474167,-0.32158,0.05854,-8.750642012,1.592955356,-3.578843328,10.34359737,0.61913274,1.615162525,14.53425622,2.551340864,1.44485242,2.534894788,13.15877853,15.05397203,-569.138891,-568.817975,-569.084026,8.732573642,-1.492953461,5.112763552,3.619810091,1.28140339,0.780394377,30.3
00002559_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(C3CCCCC3)[C]N21,-59.91550827,149.7880249,-0.31679,0.05799,-8.620299406,1.577989086,-3.52115516,10.19828849,0.607873256,1.645079777,14.63234413,2.68168347,1.601058388,2.626534003,13.3149845,15.14561125,-764.513801,-764.203388,-764.461087,8.446772308,-1.43442174,4.940597024,3.506175284,1.244107247,0.803789225,38
00002560_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(CC)[C]N21,-100.2154465,124.515007,-0.32062,0.05622,-8.724519068,1.529824908,-3.59734708,10.25434398,0.63099629,1.584795371,14.43469324,2.577463808,1.476613419,2.570972501,13.19053953,15.09004975,-608.458524,-608.139766,-608.405618,8.673851441,-1.439646328,5.056748885,3.617102556,1.293660334,0.773000434,29.6
00002561_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccc3)[C]N21,96.73291779,39.71680832,-0.323,0.0484,-8.7892822,1.31703176,-3.73612522,10.10631396,0.690589651,1.448037918,13.98631471,2.512700676,1.568515601,2.49331489,13.28244172,15.01239214,-800.18898,-799.871265,-800.137768,8.645469951,-1.393550217,5.019510084,3.625959867,1.309648226,0.763563818,31.8
00002562_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccn3)[C]N21,107.9449539,29.53001022,-0.32481,0.03208,-8.838534834,0.872941712,-3.982796561,9.711476546,0.816697048,1.224444245,13.25323143,2.463448042,1.56583417,2.4497344,13.27976028,14.96881165,-816.229452,-815.910153,-816.197362,8.688572809,-0.873213826,4.780893317,3.907679491,1.596977593,0.626182862,34.6
00002563_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN([C@H](C)C3CCCCC3)[C]N21,-34.78133392,171.8138885,-0.31552,0.05778,-8.585740928,1.572274692,-3.506733118,10.15801562,0.605294263,1.65208901,14.65532489,2.716241948,1.66119157,2.636656632,13.37511768,15.15573388,-843.156244,-842.848612,-843.104451,8.371097405,-1.40936004,4.890228722,3.480868682,1.238842544,0.807205084,43.9
00002564_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,16.69117737,16.9893856,-0.28962,0.01347,-7.880965668,0.366537558,-3.757214055,8.247503226,0.855814,1.168478197,13.06973888,3.421017208,1.673622452,1.840559578,13.38754857,14.35963682,-993.142681,-992.857013,-993.133491,7.773426215,-0.250072766,4.011749491,3.761676725,1.763596134,0.567023244,34.1
00002565_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN([C@H](C)c3ccccc3)[C]N21,21.21159554,72.49136353,-0.3205,0.04724,-8.7212537,1.285466536,-3.717893582,10.00672024,0.690672486,1.447864248,13.98574531,2.580729176,1.607327397,2.580194495,13.32125351,15.09927174,-839.508218,-839.193985,-839.463883,8.550719856,-1.206417419,4.878568638,3.672151219,1.382033909,0.723571248,31.8
00002566_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,105.7305603,99.16427612,-0.31213,0.04862,-8.493494282,1.323018268,-3.585238007,9.81651255,0.654709679,1.527394556,14.2464966,2.808488594,1.786725391,1.906932147,13.50065151,14.42600939,-1114.7267,-1114.42675,-1114.687606,8.16205943,-1.063802472,4.612930951,3.549128479,1.365326416,0.732425586,36.9
00002567_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,46.00836563,185.111908,-0.29844,0.05676,-8.120970216,1.544519064,-3.288225576,9.66548928,0.559331614,1.787848165,15.10043036,3.18101266,1.688451633,1.873751282,13.40237775,14.39282853,-957.460033,-957.17005,-957.409452,7.890843406,-1.376379823,4.633611615,3.257231791,1.144847672,0.873478651,29.7
00002568_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,81.93099213,150.4666138,-0.31385,0.04965,-8.54029789,1.35104601,-3.59462594,9.8913439,0.653163806,1.531009513,14.25834874,2.761684986,1.717179788,1.85495418,13.4311059,14.37403143,-996.779653,-996.47579,-996.739599,8.268537638,-1.089925416,4.679231527,3.589306111,1.376627582,0.726412876,34.4
00002569_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3c(C)cc(C)cc3C)[C]N21,-32.31981659,101.9471359,-0.31271,0.04678,-8.509276894,1.272949292,-3.618163801,9.782226186,0.669127305,1.494483923,14.13859446,2.792705982,1.639228425,1.797172794,13.35315454,14.31625004,-878.831605,-878.526431,-878.777267,8.304211784,-1.478613053,4.891412418,3.412799365,1.190576311,0.839929361,32.1
00002570_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3c(C)cccc3C)[C]N21,21.71109962,72.41887665,-0.31835,0.04428,-8.66274919,1.204920792,-3.728914199,9.867669982,0.704563546,1.419318393,13.89215371,2.639233686,1.604821512,2.519284996,13.31874763,15.03836224,-839.511111,-839.196331,-839.471978,8.565604492,-1.064863716,4.815234104,3.750370388,1.460497843,0.684698033,35
00002571_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,115.597908,-7.640554905,-0.33118,0.01259,-9.011871452,0.342591526,-4.334639963,9.354462978,1.004285529,0.995732758,12.50336868,2.290111424,1.550987991,2.304697186,13.26491411,14.82377443,-2139.692808,-2139.36918,-2139.688523,8.806370959,-0.116600849,4.461485904,4.344885055,2.115665784,0.472664448,33.6
00002572_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,94.92624664,-13.82048321,-0.33902,0.0153,-9.225208828,0.41633442,-4.404437204,9.641543248,1.006014628,0.994021332,12.49775753,2.076774048,1.55158331,2.144474463,13.26550942,14.66355171,-1257.1035,-1256.769934,-1257.090368,9.076797852,-0.357340105,4.717068979,4.359728874,2.014729479,0.496344552,31.2
00002573_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)cccc3F)[C]N21,106.003334,-5.853293896,-0.32798,0.02838,-8.924794972,0.772259532,-4.07626772,9.697054504,0.856752869,1.167197726,13.06554067,2.377187904,1.544377357,1.696394251,13.25830347,14.2154715,-959.371096,-959.029716,-959.344765,9.289427732,-0.716503373,5.002965553,4.286462179,1.83628668,0.544577277,29.2
00002574_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,94.81872559,108.922699,-0.29959,0.03109,-8.152263326,0.846002426,-3.65313045,8.998265752,0.741551897,1.348523284,13.660042,3.14971955,1.768526051,1.931209992,13.48245217,14.45028724,-1075.411685,-1075.123151,-1075.389424,7.851414088,-0.605752975,4.228583532,3.622830556,1.551926448,0.644360434,36.2
00002575_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,71.39919281,-3.792181492,-0.33895,-0.00008,-9.22330403,-0.002176912,-4.612740471,9.221127118,1.153729603,0.866754218,12.08049441,2.078678846,1.631944885,1.689979387,13.345871,14.20905663,-1435.080324,-1434.748556,-1435.085957,9.027871755,0.153281816,4.43729497,4.590576786,2.374576783,0.421127675,35
00002576_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3cc(C)cc(C)c3)[C]N21,28.25569344,74.63210297,-0.30237,0.03201,-8.227911018,0.871036914,-3.678437052,9.098947932,0.743541959,1.344914013,13.64820849,3.074071858,1.61042202,1.810897847,13.32434813,14.32997509,-839.51284,-839.217306,-839.487639,8.041893888,-0.685754491,4.36382419,3.678069698,1.550039153,0.645144994,35.8
00002577_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,116.6808777,-5.888122082,-0.32494,0.00941,-8.842072316,0.256059274,-4.293006521,9.09813159,1.012840098,0.98732268,12.47579506,2.45991056,1.556080132,1.687030562,13.27000625,14.20610781,-1680.094068,-1679.765035,-1680.091544,8.953448576,-0.068681574,4.511065075,4.442383501,2.187373807,0.45716923,35.1
00002578_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,105.9121246,-6.434126854,-0.32223,0.01334,-8.768329422,0.363000076,-4.202664673,9.131329498,0.967131367,1.033985697,12.62878632,2.533653454,1.555470352,1.658554346,13.26939647,14.17763159,-1058.62438,-1058.304893,-1058.616226,8.693688552,-0.221881756,4.457785154,4.235903398,2.012532791,0.496886314,35.5
00002579_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3cc(F)cc(F)c3)[C]N21,105.9903183,-5.927870274,-0.32443,0.01339,-8.828194502,0.364360646,-4.231916928,9.192555148,0.97411006,1.026578044,12.60449929,2.473788374,1.552692066,1.6826724,13.26661818,14.20174965,-959.384077,-959.063481,-959.375448,8.723865994,-0.234807171,4.479336583,4.244529412,2.011015426,0.497261228,32.9
00002580_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,101.3938217,11.8755722,-0.35187,-0.05116,-9.574875318,-1.392135224,-5.483505271,8.182740094,1.837332587,0.544267275,11.02317565,1.727107558,1.650360979,1.645638159,13.36428709,14.1647154,-1169.910997,-1169.567386,-1169.962422,9.350136365,1.399346245,3.97539506,5.374741305,3.633329979,0.275229612,37.7
00002581_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Br)cc3)[C]N21,121.8857956,-3.672186375,-0.3081,0.01756,-8.38383234,0.477832184,-3.953000078,8.861664524,0.881674632,1.134205254,12.95737022,2.918150536,1.547967175,1.667604926,13.26189329,14.18668217,-3334.488594,-3334.184468,-3334.477805,8.275694236,-0.293583795,4.284639015,3.991055221,1.858793905,0.537983257,31.3
00002582_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C#N)cc3)[C]N21,120.3573151,-2.272964478,-0.32497,-0.00764,-8.842888658,-0.207895096,-4.525391877,8.634993562,1.185824372,0.843295199,12.00358072,2.459094218,1.575067782,1.679980132,13.2889939,14.19905738,-853.114878,-852.794602,-853.126395,8.715158346,0.313393694,4.200882326,4.51427602,2.425524735,0.412281922,32.6
00002583_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,2.963351011,178.863327,-0.30011,0.03172,-8.166413254,0.863145608,-3.651633823,9.029558862,0.73837658,1.354322479,13.67905547,3.135569622,1.670052588,1.792784983,13.3839787,14.31186223,-918.141609,-917.849471,-918.117542,7.949483973,-0.654896764,4.302190369,3.647293605,1.546043933,0.64681215,35.2
00002584_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,77.50569153,-0.031078566,-0.3269,0.00768,-8.89540666,0.208983552,-4.343211554,9.104390212,1.035955521,0.965292409,12.40356572,2.406576216,1.589147308,1.688416557,13.30307342,14.2074938,-1097.978759,-1097.657842,-1097.976145,8.732600854,-0.0711306,4.401865727,4.330735127,2.13037697,0.469400493,31.3
00002585_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C)cc3)[C]N21,86.78253937,41.61027908,-0.30087,0.03021,-8.187093918,0.822056394,-3.682518762,9.009150312,0.752620611,1.328690691,13.59501805,3.114888958,1.577406508,1.729503644,13.29133262,14.24858089,-800.193033,-799.897343,-800.16851,8.046138866,-0.667305162,4.356722014,3.689416852,1.562160342,0.640139154,38.6
00002586_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Cl)cc3)[C]N21,121.86763,-3.678484917,-0.30831,0.0189,-8.389546734,0.51429546,-3.937625637,8.903842194,0.870685673,1.148520105,13.00430347,2.912436142,1.551252828,1.669861768,13.26517894,14.18893901,-1220.485167,-1220.180573,-1220.450282,8.288429172,-0.949269689,4.61884943,3.669579741,1.457702365,0.686011098,31.3
00002587_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(F)cc3)[C]N21,121.6513214,-3.896588564,-0.30931,0.02599,-8.416758134,0.707224286,-3.854766924,9.12398242,0.814295083,1.228056047,13.26507323,2.885224742,1.547634766,1.674891868,13.26156088,14.19396911,-860.129037,-859.822773,-860.091312,8.33387221,-1.026550065,4.680211137,3.653661072,1.426136433,0.701195185,31.1
00002588_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(O)cc3)[C]N21,107.9499969,9.111057281,-0.29033,0.03577,-7.900285762,0.973351778,-3.463466992,8.87363754,0.675912418,1.479481622,14.08940731,3.401697114,1.551864449,1.711813168,13.26579056,14.23089041,-836.106065,-835.818126,-836.076009,7.835223305,-0.817865838,4.326544571,3.508678733,1.422708844,0.702884504,35.2
00002589_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(OC)cc3)[C]N21,83.94788361,38.92143631,-0.28615,0.03697,-7.78654211,1.006005458,-3.390268326,8.792547568,0.653617125,1.529947674,14.25486735,3.515440766,1.585112134,1.743563974,13.29903825,14.26264122,-875.406584,-875.124481,-875.375942,7.676417574,-0.833811719,4.255114646,3.421302928,1.375440463,0.727039829,30.7
00002590_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,105.2934723,9.443796158,-0.33455,-0.0311,-9.10357387,-0.84627454,-4.974924205,8.25729933,1.498666202,0.667259994,11.42642456,2.198409006,1.600478869,1.669630002,13.31440498,14.18870725,-965.396118,-965.068067,-965.426341,8.926726981,0.822410142,4.05215842,4.874568562,2.931945917,0.341070411,31
00002591_LB-C,CC[C@@H]1C[C@@H](C#N)C2=NN(c3ccccc3)[C]N21,121.2399216,-2.108654499,-0.30968,0.0267,-8.426826352,0.72654438,-3.850140986,9.153370732,0.809733706,1.234973909,13.28775441,2.875156524,1.544662336,1.707231353,13.25858845,14.2263086,-760.87335,-760.567854,-760.851372,8.312973854,-0.598052149,4.455513002,3.857460853,1.669841859,0.598859104,34.4
00002592_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(C(C)C)[C]N21,-53.81829453,148.4775391,-0.30362,0.08271,-8.261925268,2.250654894,-3.005635187,10.51258016,0.429668204,2.327377242,16.86935225,3.040057608,1.612292275,3.018728705,13.32621839,15.53780595,-673.500172,-673.200521,-673.423697,8.153923221,-2.080991815,5.117457518,3.036465703,0.900850074,1.110062628,26.1
00002594_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(C3CCCCC3)[C]N21,55.81997299,95.45825195,-0.30329,0.07789,-8.252945506,2.119495946,-3.06672478,10.37244145,0.453355216,2.205775877,16.47066509,3.04903737,1.682016656,3.024178574,13.39594277,15.54325582,-790.243161,-789.945699,-790.172668,8.094357467,-1.91821322,5.006285343,3.088072123,0.952421684,1.049955095,26.7
00002595_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(CC)[C]N21,-57.75632477,140.8342285,-0.30446,0.08147,-8.284782844,2.216912758,-3.033935043,10.5016956,0.438251221,2.281796266,16.71990861,3.017200032,1.579774633,2.989467739,13.29370075,15.50854498,-634.180476,-633.878738,-634.104317,8.210713413,-2.072393013,5.141553213,3.0691602,0.916040732,1.091654514,26.1
00002596_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(Cc3ccccc3)[C]N21,-2.037882328,185.2147369,-0.30805,0.05388,-8.38247177,1.466150232,-3.458160769,9.848622002,0.607134475,1.647081562,14.63890727,2.919511106,1.6563301,2.883385083,13.37025621,15.40246233,-825.911576,-825.609701,-825.85981,8.214441375,-1.408625332,4.811533354,3.402908021,1.203336042,0.83102306,28.4
00002597_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(Cc3ccccn3)[C]N21,-25.09150887,116.2003326,-0.31042,0.03646,-8.446962788,0.992127644,-3.727417572,9.439090432,0.735962954,1.358764044,13.69361777,2.855020088,1.648216917,2.793965712,13.36214303,15.31304296,-841.951786,-841.64764,-841.915701,8.276238464,-0.981923369,4.629080917,3.647157548,1.436760171,0.696010385,31.6
00002598_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN([C@H](C)C3CCCCC3)[C]N21,67.73833466,85.41191101,-0.30313,0.08103,-8.248591682,2.204939742,-3.02182597,10.45353142,0.436763034,2.289571056,16.74539936,3.053391194,1.733221994,2.991158165,13.44714811,15.51023541,-868.878231,-868.582959,-868.805308,8.034764501,-1.984336922,5.009550712,3.025213789,0.913447033,1.094754226,35.7
00002599_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-43.18722916,53.55173492,-0.28504,0.01823,-7.756337456,0.496063822,-3.630136817,8.252401278,0.798427807,1.252461389,13.34508957,3.54564542,1.739855204,1.906013424,13.45378132,14.42509067,-1018.868674,-1018.587877,-1018.85518,7.640879486,-0.367190632,4.004035059,3.636844427,1.651663534,0.60545019,35.8
00002600_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN([C@H](C)c3ccccc3)[C]N21,49.41042709,178.2542877,-0.30484,0.05586,-8.295123176,1.520028804,-3.387547186,9.81515198,0.584579636,1.71063092,14.84726277,3.0068597,1.682398506,2.960026321,13.39632462,15.47910357,-865.228973,-864.932089,-865.17622,8.078629278,-1.435482984,4.757056131,3.321573147,1.159629807,0.862344167,35
00002601_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,98.43481445,71.73511505,-0.30518,0.0596,-8.304375052,1.62179944,-3.341287806,9.926174492,0.562361875,1.778214427,15.06884479,2.997607824,1.838325509,2.769921026,13.55225162,15.28899827,-1140.45293,-1140.158667,-1140.405572,8.007308198,-1.288677481,4.64799284,3.359315358,1.21396483,0.823747093,37.8
00002602_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,103.5299683,111.9517365,-0.2929,0.06672,-7.97021906,1.815544608,-3.077337226,9.785763668,0.483866396,2.066686192,16.01464001,3.331763816,1.754598502,1.933731134,13.46852462,14.45280838,-983.183114,-982.899047,-983.123203,7.729860764,-1.630262185,4.680061475,3.049799289,0.993712984,1.006326793,34.3
00002603_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,102.232193,97.1862793,-0.30368,0.05691,-8.263557952,1.548600774,-3.357478589,9.812158726,0.574423162,1.740876878,14.94642839,3.038424924,1.777155479,2.773023327,13.49108159,15.29210057,-1022.501712,-1022.206698,-1022.454862,8.02774396,-1.27485409,4.651299025,3.376444935,1.225504997,0.815990145,34.8
00002604_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3c(C)cc(C)cc3C)[C]N21,75.18556213,147.3533936,-0.30411,0.05629,-8.275258854,1.531729706,-3.371764574,9.80698856,0.579627287,1.72524659,14.89518229,3.026724022,1.710360035,2.786917276,13.42428615,15.30599452,-904.554383,-904.257296,-904.494885,8.084153192,-1.619023877,4.851588535,3.232564657,1.076912664,0.928580407,33.5
00002605_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3c(C)cccc3C)[C]N21,48.98011398,178.5068054,-0.30754,0.05434,-8.368593956,1.478667476,-3.44496324,9.847261432,0.602592498,1.659496266,14.67961062,2.93338892,1.680109456,2.839592544,13.39403557,15.35866979,-865.232663,-864.933528,-865.184161,8.139882139,-1.319807323,4.729844731,3.410037408,1.229253367,0.813501941,32.1
00002606_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-18.96534348,110.746109,-0.31637,0.02035,-8.608870618,0.55375199,-4.027559314,9.162622608,0.8851851,1.129707221,12.94262279,2.693112258,1.640909898,2.679437937,13.35483601,15.19851518,-2165.415918,-2165.107855,-2165.400928,8.382825518,-0.407898886,4.395362202,3.987463316,1.808709154,0.552880488,29.9
00002607_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,6.672214985,109.8998489,-0.32429,0.02343,-8.824384906,0.637563102,-4.093410902,9.461948008,0.885442025,1.129379419,12.94154804,2.47759797,1.634246606,2.493379852,13.34817272,15.0124571,-1282.827969,-1282.510533,-1282.807223,8.63787797,-0.564527704,4.601202837,4.036675133,1.770705042,0.564746796,31.2
00002608_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3c(F)cccc3F)[C]N21,-16.63588524,113.0448151,-0.31179,0.03628,-8.484242406,0.987229592,-3.748506407,9.471471998,0.741769615,1.348127477,13.65874429,2.81774047,1.62857332,2.769604997,13.34249943,15.28868224,-985.094049,-984.7893,-985.060151,8.292646939,-0.922412037,4.607529488,3.685117451,1.473684614,0.678571243,33.6
00002609_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,93.17495728,74.4701004,-0.28862,0.0424,-7.853754268,1.15376336,-3.349995454,9.007517628,0.622950185,1.605264794,14.50180512,3.448228608,1.821114278,1.989723217,13.53504039,14.50880046,-1101.133745,-1100.856592,-1101.101639,7.541721144,-0.873649208,4.207685176,3.334035968,1.320892055,0.757064134,42.7
00002610_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,7.29083395,125.1344376,-0.32524,0.01082,-8.850235736,0.294427348,-4.277904194,9.144663084,1.000608996,0.999391375,12.51536397,2.45174714,1.700181923,1.777954242,13.41410804,14.29703149,-1460.803867,-1460.48672,-1460.799224,8.630013876,-0.12634253,4.378178203,4.251835673,2.064569525,0.484362473,37.8
00002611_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3cc(C)cc(C)c3)[C]N21,49.54917908,176.1186218,-0.29073,0.04297,-7.911170322,1.169273858,-3.370948232,9.08044418,0.625701329,1.59820661,14.47866387,3.390812554,1.683863286,1.885807867,13.3977894,14.40488511,-865.235432,-864.952293,-865.199993,7.704608585,-0.964344805,4.334476695,3.37013189,1.310168419,0.763260651,34.4
00002612_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-19.47231483,112.0619049,-0.31333,0.02174,-8.526147962,0.591575836,-3.967286063,9.117723798,0.863118858,1.158588983,13.0373157,2.775834914,1.636602103,1.784418803,13.35052822,14.30349605,-1705.818355,-1705.496476,-1705.804269,8.758778221,-0.38329978,4.571039001,4.18773922,1.918290325,0.521297526,36
00002613_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-16.31430435,113.3057938,-0.31073,0.02535,-8.455398322,0.68980899,-3.882794666,9.145207312,0.824262037,1.213206426,13.21638666,2.846584554,1.636083186,1.751788258,13.3500093,14.2708655,-1084.347261,-1084.040486,-1084.327695,8.347777235,-0.532418252,4.440097744,3.907679491,1.719552123,0.58154678,38.8
00002614_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3cc(F)cc(F)c3)[C]N21,-17.0677433,113.3986359,-0.31197,0.02627,-8.489140458,0.714843478,-3.88714849,9.203983936,0.820836036,1.2182701,13.23298863,2.812842418,1.6343569,1.775312909,13.34828301,14.29439015,-985.106957,-984.800006,-985.086257,8.352566441,-0.56327598,4.457921211,3.894645231,1.7012707,0.587795934,35.7
00002615_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-21.52839088,121.5976715,-0.33667,-0.04542,-9.161262038,-1.235941788,-5.198601913,7.92532025,1.705007558,0.586507664,11.1616667,2.140720838,1.714365422,2.211938455,13.42829154,14.7310157,-1195.636851,-1195.311032,-1195.682807,8.865991137,1.250527098,3.807732019,5.058259117,3.359740808,0.297642008,41
00002616_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3ccc(Br)cc3)[C]N21,-19.93672752,113.1925049,-0.29778,0.02962,-8.103010692,0.806001668,-3.648504512,8.90901236,0.747085347,1.338535155,13.62729451,3.198972184,1.634224796,1.75712946,13.34815091,14.27620671,-3360.210159,-3359.917622,-3360.170175,7.960341322,-1.088020618,4.52418097,3.436160352,1.304898947,0.766342867,38.8
00002617_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3ccc(C#N)cc3)[C]N21,-20.72646904,113.9084854,-0.31358,0.002,-8.532950812,0.0544228,-4.239264006,8.587373612,1.046382755,0.955673242,12.37202793,2.769032064,1.652859739,1.771450488,13.36678585,14.29052773,-878.838712,-878.53098,-878.841041,8.373818545,0.063375351,4.155221597,4.218596948,2.141469449,0.466969071,35.3
00002618_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,91.24049377,125.7337952,-0.28823,0.04367,-7.843141822,1.188321838,-3.327409992,9.03146366,0.612949222,1.631456511,14.58767834,3.458841054,1.734423632,1.866334417,13.44834975,14.38541166,-943.863776,-943.58408,-943.828391,7.610919734,-0.962875389,4.286897562,3.324022173,1.288708588,0.775970619,30.9
00002619_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-8.97698307,116.6752472,-0.3136,0.01939,-8.53349504,0.527629046,-4.002932997,9.061124086,0.884187901,1.13098132,12.9468001,2.768487836,1.670032234,1.780901185,13.38395835,14.29997843,-1123.701099,-1123.394431,-1123.661598,8.344865615,-1.074877511,4.709871563,3.634994052,1.402711473,0.712904984,32.6
00002620_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3ccc(C)cc3)[C]N21,-2.546548605,186.0554047,-0.28835,0.04402,-7.84640719,1.197845828,-3.324280681,9.044253018,0.610931717,1.636844139,14.60534244,3.455575686,1.65601726,1.814480624,13.36994338,14.33355787,-825.914787,-825.632474,-825.877342,7.682131968,-1.018930873,4.350531421,3.331600548,1.275655907,0.783910453,32.6
00002621_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3ccc(Cl)cc3)[C]N21,-20.0803051,113.2602005,-0.29722,0.03148,-8.087772308,0.856614872,-3.615578718,8.94438718,0.730760487,1.368437426,13.72533331,3.214210568,1.633517357,1.76131443,13.34744347,14.28039168,-1246.208016,-1245.915621,-1246.165259,7.956477303,-1.16347783,4.559977566,3.396499737,1.264941581,0.790550343,30.9
00002622_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3ccc(F)cc3)[C]N21,-19.76948166,113.3412628,-0.29749,0.03914,-8.095119386,1.065054196,-3.515032595,9.160173582,0.674411573,1.482774081,14.1002021,3.20686349,1.630618418,1.765683053,13.34454453,14.2847603,-885.850314,-885.557034,-885.805236,7.980559392,-1.226635489,4.603597441,3.376961951,1.23858267,0.807374448,38.7
00002623_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3ccc(O)cc3)[C]N21,-20.18698502,116.4641724,-0.27982,0.0484,-7.614293948,1.31703176,-3.148631094,8.931325708,0.555005947,1.801782495,15.14611601,3.687688928,1.635053883,1.78637402,13.34898,14.30545127,-861.82893,-861.552361,-861.786751,7.525829687,-1.147749641,4.336789664,3.189040023,1.172523578,0.852861314,30.8
00002624_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3ccc(OC)cc3)[C]N21,-3.92613101,184.0697021,-0.27675,0.04834,-7.53075495,1.315399076,-3.107677937,8.846154026,0.54586785,1.831945222,15.24500875,3.771227926,1.663205343,1.811125421,13.37713146,14.33020267,-901.130179,-900.858241,-901.076323,7.399813693,-1.465497158,4.432655426,2.967158267,0.993087364,1.006960753,31.1
00002625_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-22.43453407,118.8302841,-0.32184,-0.02472,-8.757716976,-0.672665808,-4.715191392,8.085051168,1.374946763,0.727300887,11.62327707,2.5442659,1.675846261,1.762602885,13.38977238,14.28168013,-991.120235,-990.805905,-991.144297,8.553359362,0.654760707,3.949299328,4.604060034,2.683687288,0.372621656,35.4
00002626_LB-C,CC[C@@H]1C[C@@H](C(C)C)C2=NN(c3ccccc3)[C]N21,-20.52051353,114.0577011,-0.29729,0.04053,-8.089677106,1.102878042,-3.493399532,9.192555148,0.663789343,1.50650204,14.17799755,3.21230577,1.629905476,1.797739555,13.34383159,14.3168168,-786.596584,-786.304532,-786.539917,7.947143793,-1.541988404,4.744566098,3.202577694,1.08086848,0.925181943,35.3
00002627_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C(C)C)[C]N21,-92.6350174,120.6517105,-0.31351,0.06892,-8.531046014,1.875409688,-3.327818163,10.4064557,0.532091523,1.879375929,15.40051699,2.770936862,1.544793413,1.722785658,13.25871953,14.2418629,-892.649864,-892.31038,-892.586084,9.237834918,-1.735543092,5.486689005,3.751145913,1.282293898,0.779852421,36.2
00002628_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C)[C]N21,-101.6087799,116.1531754,-0.31664,0.06632,-8.616217696,1.804660048,-3.405778824,10.42087774,0.556542821,1.796806934,15.12980294,2.68576518,1.46516971,1.653045774,13.17909582,14.17212302,-814.011684,-813.665461,-813.948494,9.421212542,-1.719488366,5.570350454,3.850862088,1.331077725,0.75127093,30.4
00002629_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C3CCCCC3)[C]N21,-62.82461548,154.6747131,-0.31253,0.07004,-8.504378842,1.905886456,-3.299246193,10.4102653,0.5228025,1.912768207,15.50999827,2.797604034,1.62362555,2.728636651,13.33755167,15.2477139,-1009.385114,-1009.078479,-1009.321364,8.343967639,-1.73472675,5.039347195,3.304620445,1.083524895,0.922913728,36.8
00002630_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(CC)[C]N21,-97.40190125,120.3702164,-0.31463,0.06726,-8.561522782,1.830238764,-3.365642009,10.39176155,0.545025311,1.834777175,15.25429371,2.740460094,1.501805036,2.700077811,13.21573115,15.21915506,-853.332179,-853.020007,-853.26932,8.494637161,-1.710481393,5.102559277,3.392077884,1.127492279,0.886924034,33.8
00002631_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccc3)[C]N21,44.39375687,53.7633667,-0.3186,0.05033,-8.66955204,1.369549762,-3.650001139,10.0391018,0.66353089,1.50708884,14.17992145,2.632430836,1.595862071,2.614902007,13.30978819,15.13397925,-1045.061831,-1044.747986,-1045.013453,8.540161833,-1.316433109,4.928297471,3.611864362,1.323536601,0.755551451,28.6
00002632_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccn3)[C]N21,56.43939209,32.15499115,-0.32191,0.0337,-8.759621774,0.91702418,-3.921298797,9.676645954,0.79452035,1.258621004,13.36528474,2.542361102,1.588205135,2.547044681,13.30213125,15.06612193,-1061.102844,-1060.785134,-1061.069176,8.645333894,-0.916153415,4.780743655,3.864590239,1.562001521,0.640204242,27.2
00002633_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN([C@H](C)C3CCCCC3)[C]N21,-34.23368073,173.4364319,-0.31238,0.0705,-8.500297132,1.9184037,-3.290946716,10.41870083,0.519754356,1.923985798,15.54677672,2.801685744,1.678061254,1.810683103,13.39198737,14.32976035,-1088.030409,-1087.698596,-1087.967521,9.029096268,-1.711270523,5.370183396,3.658912873,1.246479163,0.802259701,39.8
00002634_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,23.31844521,47.75300217,-0.28843,0.01485,-7.848584102,0.40408929,-3.722247406,8.252673392,0.839432575,1.191280908,13.14450077,3.453398774,1.691185625,1.864772839,13.40511174,14.38385009,-1238.019117,-1237.734469,-1238.008558,7.745670587,-0.287325173,4.01649788,3.729172707,1.731200849,0.577633728,31.4
00002635_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN([C@H](C)c3ccccc3)[C]N21,14.43230534,105.1305313,-0.31561,0.05464,-8.588189954,1.486830896,-3.550679529,10.07502085,0.625672408,1.598280485,14.47890608,2.713792922,1.626071941,2.659861711,13.33999806,15.17893896,-1084.382077,-1084.073036,-1084.330217,8.409438267,-1.411183204,4.910310736,3.499127532,1.246753428,0.802083217,36
00002636_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,104.9244461,102.1811905,-0.31111,0.05716,-8.465738654,1.555403624,-3.455167515,10.02114228,0.595649788,1.67883884,14.74302796,2.836244222,1.800913871,1.925758116,13.51483999,14.44483536,-1359.604601,-1359.305409,-1359.559351,8.141433189,-1.23131585,4.686374519,3.455058669,1.273631712,0.785156329,35.7
00002637_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,42.47436523,184.8048706,-0.29666,0.06057,-8.072533924,1.648194498,-3.212169713,9.720728422,0.530723307,1.884221,15.41640224,3.229448952,1.704894056,1.890434493,13.41882017,14.40951174,-1202.333355,-1202.04518,-1202.281196,7.841645195,-1.419319413,4.630482304,3.211162891,1.113444177,0.898114177,34.5
00002638_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,83.59936523,153.2679596,-0.31085,0.0522,-8.45866369,1.42043508,-3.519114305,9.87909877,0.626786197,1.595440367,14.46959435,2.843319186,1.73243863,1.871583595,13.44636474,14.39066084,-1241.653625,-1241.352477,-1241.610818,8.194658687,-1.1648384,4.679748543,3.514910144,1.320006108,0.757572252,37.8
00002639_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(C)cc(C)cc3C)[C]N21,-7.871295452,114.0027237,-0.30988,0.05047,-8.432268632,1.373359358,-3.529454637,9.80562799,0.635198992,1.574309803,14.40031483,2.869714244,1.658548462,1.811572067,13.37247458,14.33064931,-1123.704995,-1123.40267,-1123.648799,8.226686505,-1.529171834,4.87792917,3.348757335,1.149481194,0.869957686,33.8
00002640_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(C)cccc3C)[C]N21,14.5981369,104.1645279,-0.31591,0.0474,-8.596353374,1.28982036,-3.653266507,9.886173734,0.675001094,1.48147908,14.09595626,2.705629502,1.624891546,1.801465161,13.33881766,14.32054241,-1084.38416,-1084.07202,-1084.34203,8.493766396,-1.146416282,4.820091339,3.673675057,1.399961896,0.714305155,35.3
00002641_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,81.26413727,-1.156769991,-0.32652,0.01511,-8.885066328,0.411164254,-4.236951037,9.296230582,0.965539416,1.0356905,12.63437575,2.416916548,1.581915761,2.412862847,13.29584188,14.93194009,-2384.565719,-2384.246811,-2384.555006,8.677933151,-0.291515728,4.48472444,4.193208712,1.960321034,0.510120528,34.5
00002642_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,82.40840912,-10.42190075,-0.33383,0.01745,-9.083981662,0.47483893,-4.304571366,9.558820592,0.969227033,1.031750009,12.6214563,2.218001214,1.573341408,2.240920796,13.28726752,14.75999804,-1501.977079,-1501.649451,-1501.961709,8.915216559,-0.418239218,4.666727889,4.248488671,1.933866342,0.517098818,37.3
00002643_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)cccc3F)[C]N21,79.31221771,-4.706580162,-0.32287,0.03075,-8.785744718,0.83675055,-3.974497084,9.622495268,0.820817607,1.218297454,13.23307831,2.516238158,1.566614311,1.658943611,13.28054043,14.17802086,-1204.244357,-1203.904706,-1204.215573,9.242379221,-0.783252938,5.01281608,4.229563142,1.784346771,0.560429181,33.8
00002644_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,96.82957458,108.2561569,-0.29681,0.03544,-8.076615634,0.964372016,-3.556121809,9.04098765,0.699370622,1.429857028,13.92670611,3.225367242,1.782113301,1.947546993,13.49603942,14.46662424,-1320.284111,-1319.998265,-1320.257978,7.778269844,-0.711115516,4.24469268,3.533577164,1.470797595,0.679903206,39.1
00002645_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,70.85276794,-5.213184834,-0.33505,0.00319,-9.11717957,0.086804366,-4.515187602,9.203983936,1.107505143,0.902930345,12.19910293,2.184803306,1.650027393,1.715072133,13.36395351,14.23414938,-1679.954614,-1679.626618,-1679.956887,8.925230354,0.061851512,4.431689421,4.493540933,2.278127843,0.438956928,35
00002646_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C)cc(C)c3)[C]N21,14.66578484,105.6849976,-0.29874,0.03535,-8.129133636,0.96192299,-3.583605323,9.091056626,0.706311028,1.415806861,13.88064066,3.17284924,1.629618706,1.835204036,13.34354482,14.35428128,-1084.385715,-1084.093687,-1084.356898,7.946490719,-0.784150914,4.365320816,3.581169903,1.468938757,0.680763575,31.5
00002647_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,80.67702484,-0.589002848,-0.32127,0.01397,-8.742206478,0.380143258,-4.18103161,9.122349736,0.958142684,1.04368589,12.66058976,2.559776398,1.576904975,1.707194637,13.29083109,14.22627188,-1924.967319,-1924.652894,-1924.960173,8.555944445,-0.194452664,4.375198555,4.18074589,1.99746777,0.50063386,31.6
00002648_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,79.44949341,-5.029858112,-0.319,0.01666,-8.6804366,0.453341924,-4.113547338,9.133778524,0.92630184,1.079561712,12.77821369,2.621546276,1.576623374,1.684887851,13.29054949,14.2039651,-1303.49783,-1303.181562,-1303.486101,8.606095055,-0.319162511,4.462628783,4.143466272,1.923564964,0.519868067,35.8
00002649_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)cc(F)c3)[C]N21,79.30680847,-4.712200165,-0.32154,0.01702,-8.749553556,0.463138028,-4.143207764,9.212691584,0.931658811,1.07335431,12.75786185,2.55242932,1.57436656,1.707065931,13.28829267,14.22614318,-1204.257644,-1203.939951,-1204.245439,8.6448713,-0.332115137,4.488493219,4.156378082,1.924418498,0.519637491,38.9
00002650_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,83.20448303,3.917827845,-0.34818,-0.0489,-9.474465252,-1.33063746,-5.402551356,8.143827792,1.792005056,0.55803414,11.06831225,1.827517624,1.666524886,1.674089749,13.380451,14.19316699,-1414.784841,-1414.444747,-1414.833926,9.254433872,1.335671569,3.959381151,5.29505272,3.540652218,0.282433839,33.4
00002651_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Br)cc3)[C]N21,79.43006897,0.594884455,-0.30475,0.02171,-8.29267415,0.590759494,-3.850957328,8.883433644,0.834692583,1.198045868,13.16668064,3.009308726,1.573605156,1.693238492,13.28753127,14.21231574,-3579.361029,-3579.0603,-3579.325195,8.183257111,-0.975093308,4.579175209,3.604081901,1.418312879,0.705063047,31
00002652_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C#N)cc3)[C]N21,78.3742981,0.106658347,-0.32164,-0.0045,-8.752274696,-0.1224513,-4.437362998,8.629823396,1.140822325,0.876560686,12.1126463,2.54970818,1.595559529,1.705775601,13.30948564,14.22485285,-1097.987632,-1097.670663,-1097.995912,8.625170247,0.225310392,4.199929927,4.425240319,2.331318882,0.42894175,30.9
00002653_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,18.39228058,170.3477783,-0.29647,0.03488,-8.067363758,0.949133632,-3.559115063,9.01649739,0.702451267,1.4235863,13.90614664,3.234619118,1.686877774,1.813641612,13.40080389,14.33271886,-1163.014504,-1162.725869,-1162.987014,7.854162439,-0.748041386,4.301101912,3.553060526,1.467558705,0.681403747,31
00002654_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,70.95599365,-3.996573925,-0.32357,0.01093,-8.804792698,0.297420602,-4.253686048,9.1022133,0.993925565,1.006111559,12.53739704,2.497190178,1.608751367,1.713483914,13.32267748,14.23256116,-1342.852233,-1342.534586,-1342.846194,8.643619576,-0.164329645,4.40397461,4.239644966,2.040723554,0.490022276,38.6
00002655_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C)cc3)[C]N21,44.02285385,53.8025856,-0.29655,0.03517,-8.06954067,0.957024938,-3.556257866,9.026565608,0.700541632,1.427466911,13.91886977,3.232442206,1.598356895,1.755855615,13.31228301,14.27493286,-1045.065682,-1044.774212,-1045.036238,7.931306758,-0.801212462,4.36625961,3.565047148,1.455428937,0.68708267,31
00002656_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Cl)cc3)[C]N21,79.40870667,0.600413859,-0.30512,0.02297,-8.302742368,0.625045858,-3.838848255,8.927788226,0.825330729,1.211635488,13.21123612,2.999240508,1.572929652,1.695051631,13.28685577,14.21412888,-1465.357681,-1465.056329,-1465.320303,8.200209813,-1.017107709,4.608658761,3.591551052,1.399456938,0.714562894,35.4
00002657_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(F)cc3)[C]N21,78.88109589,0.733620644,-0.3057,0.03029,-8.31852498,0.824233306,-3.747145837,9.142758286,0.767881064,1.302285011,13.50844332,2.983457896,1.569387786,1.701584794,13.2833139,14.22066204,-1105.001482,-1104.698819,-1104.961261,8.235883958,-1.094469719,4.665176839,3.570707119,1.366502254,0.731795353,35.5
00002658_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(O)cc3)[C]N21,81.3055954,3.667183876,-0.28724,0.03932,-7.816202536,1.069952248,-3.373125144,8.886154784,0.640207914,1.561992562,14.35993102,3.48578034,1.573549785,1.733236348,13.2874759,14.25231359,-1080.980433,-1080.695505,-1080.932506,7.753289779,-1.304160768,4.528725273,3.224564506,1.147984877,0.871091615,32.5
00002659_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(OC)cc3)[C]N21,43.23002625,52.86078262,-0.28345,0.04001,-7.71307133,1.088728114,-3.312171608,8.801799444,0.623195338,1.604633313,14.49973472,3.588911546,1.605984429,1.762199389,13.31991054,14.28127663,-1120.279732,-1120.000343,-1120.245982,7.602565835,-0.91838475,4.260475292,3.342090542,1.310836048,0.76287191,35.4
00002660_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,82.38599396,3.69501543,-0.33097,-0.02909,-9.006157058,-0.791579626,-4.898868342,8.214577432,1.460751404,0.684579181,11.48320796,2.295825818,1.62022674,1.696434952,13.33415285,14.2155122,-1210.271174,-1209.946632,-1210.299297,8.831242179,0.765266202,4.032987988,4.798254191,2.854365466,0.350340561,32.6
00002661_LB-C,CC[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccccc3)[C]N21,79.06694031,1.901386857,-0.30641,0.0315,-8.337845074,0.8571591,-3.740342987,9.195004174,0.760748195,1.314495396,13.54847678,2.964137802,1.567984237,1.732560583,13.28191035,14.25163783,-1005.747246,-1005.444958,-1005.696001,8.225679683,-1.394448193,4.810063938,3.415615745,1.212710586,0.824599052,38.6
00002662_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(C(C)C)[C]N21,-69.04424286,129.0007935,-0.30206,0.08267,-8.219475484,2.249566438,-2.984954523,10.46904192,0.425538152,2.349965556,16.94341121,3.082507392,1.546710633,3.005228914,13.26063675,15.52430616,-594.864315,-594.566235,-594.786694,8.111174112,-2.112176079,5.111675096,2.999499016,0.880043643,1.136307282,36
00002663_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(C)[C]N21,-99.84832001,126.9188156,-0.3049,0.08056,-8.29675586,2.192150384,-3.052302738,10.48890624,0.444114562,2.25167127,16.62113958,3.005227016,1.469682473,1.682777672,13.18360859,14.20185492,-516.226183,-515.896318,-516.148896,8.976088461,-2.103087472,5.539587966,3.436500495,1.065921845,0.938155086,25.7
00002664_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(C3CCCCC3)[C]N21,-48.39045334,161.5870056,-0.30258,0.08301,-8.233625412,2.258818314,-2.987403549,10.49244373,0.425286053,2.351358555,16.94797836,3.068357464,1.626986528,3.053876222,13.34091264,15.57295347,-711.610781,-711.312669,-711.533882,8.112044877,-2.092529449,5.102287163,3.009757714,0.887704005,1.12650162,26.1
00002665_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(CC)[C]N21,-88.13962555,125.8800583,-0.30379,0.08444,-8.266551206,2.297730616,-2.984410295,10.56428182,0.42154805,2.372208813,17.01633886,3.03543167,1.499792939,2.970336782,13.21371905,15.48941403,-555.545217,-555.244137,-555.46497,8.192808312,-2.183633216,5.188220764,3.004587548,0.870004067,1.149419914,33.9
00002666_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(Cc3ccccc3)[C]N21,24.69048691,75.3466568,-0.30758,0.05404,-8.369682412,1.470504056,-3.449589178,9.840186468,0.604646342,1.653859341,14.66112917,2.932300464,1.594622347,2.868968697,13.30854846,15.38804594,-747.276867,-746.975029,-747.224604,8.213434553,-1.422149398,4.817791976,3.395642578,1.196646573,0.835668628,32.9
00002667_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(Cc3ccccn3)[C]N21,62.93282318,62.30089188,-0.31109,0.03677,-8.465194426,1.000563178,-3.732315624,9.465757604,0.735819598,1.359028765,13.69448569,2.83678845,1.585237092,2.789587115,13.29916321,15.30866436,-763.315844,-763.009593,-763.279074,8.333518461,-1.000563178,4.66704082,3.666477642,1.440212205,0.694342123,30.4
00002668_LB-C,CC[C@@H]1C[C@@H](C)C2=NN([C@H](C)C3CCCCC3)[C]N21,55.09996796,98.13401031,-0.30226,0.08612,-8.224917764,2.343445768,-2.940735998,10.56836353,0.409142257,2.444137665,17.25216771,3.077065112,1.675757205,2.984242323,13.38968332,15.50331957,-790.233012,-789.938135,-790.153956,8.024015998,-2.151224438,5.087620218,2.93639578,0.847392278,1.180090999,40
00002669_LB-C,CC[C@@H]1C[C@@H](C)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-1.23313272,46.34693527,-0.28336,0.02006,-7.710622304,0.545860684,-3.58238081,8.256482988,0.777174269,1.286712697,13.4573873,3.591360572,1.688706374,1.870448384,13.40263249,14.38952563,-940.231587,-939.951994,-940.21581,7.60811696,-0.429314258,4.018715609,3.589401351,1.602975094,0.623840011,36.7
00002670_LB-C,CC[C@@H]1C[C@@H](C)C2=NN([C@H](C)c3ccccc3)[C]N21,-29.2624855,105.9142838,-0.30532,0.05621,-8.308184648,1.529552794,-3.389315927,9.837737442,0.58384677,1.712778167,14.85430282,2.993798228,1.624913553,2.982674811,13.33883967,15.50175206,-786.595149,-786.295479,-786.541589,8.154440238,-1.457442584,4.805941411,3.348498827,1.166519048,0.857251326,27.2
00002671_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,103.2691193,81.78353882,-0.30452,0.06026,-8.286415528,1.639758964,-3.323328282,9.926174492,0.556332698,1.797485576,15.13202796,3.015567348,1.799640509,2.75991992,13.51356662,15.27899717,-1061.81534,-1061.520906,-1061.766723,8.011961348,-1.322936634,4.667448991,3.344512357,1.198273717,0.834533868,37
00002672_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,80.23564911,152.4255981,-0.29202,0.06764,-7.946273028,1.840579096,-3.052846966,9.786852124,0.476142608,2.100211118,16.12455619,3.355709848,1.705897209,1.905077155,13.41982332,14.4241544,-904.547627,-904.264067,-904.486429,7.716064584,-1.665283257,4.690673921,3.025390663,0.97565817,1.024949138,31.4
00002673_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,98.69789124,127.7310944,-0.3034,0.05673,-8.25593876,1.543702722,-3.356118019,9.799641482,0.574690828,1.740066051,14.94376998,3.046044116,1.730935193,1.871346722,13.44486131,14.39042397,-943.867447,-943.573831,-943.820316,7.989702422,-1.282500493,4.636101458,3.353600965,1.212941469,0.82444209,35
00002674_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3c(C)cc(C)cc3C)[C]N21,-2.54098773,190.5690002,-0.30375,0.05734,-8.26546275,1.560301676,-3.352580537,9.825764426,0.571955309,1.748388352,14.97105581,3.036520126,1.655973887,2.731588737,13.3699,15.25066598,-825.91822,-825.620339,-825.856978,8.105759043,-1.666480559,4.886119801,3.219639242,1.060767774,0.942713405,30.3
00002675_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3c(C)cccc3C)[C]N21,-31.65013695,103.6311874,-0.30723,0.05402,-8.360158422,1.469959828,-3.445099297,9.83011825,0.603691068,1.656476389,14.66970953,2.941824454,1.622141108,2.823400864,13.33606722,15.34247811,-786.598244,-786.299192,-786.54963,8.137623593,-1.322855,4.730239296,3.407384297,1.227238943,0.814837246,38.2
00002676_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,66.97377014,29.33579445,-0.31606,0.02066,-8.600435084,0.562187524,-4.01912378,9.162622608,0.881481026,1.134454367,12.95818697,2.701547792,1.576642582,2.679003079,13.2905687,15.19808032,-2086.780893,-2086.472257,-2086.765214,8.39841765,-0.426647541,4.412532596,3.985885055,1.800245021,0.555479942,31.6
00002677_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,66.88546753,10.27584839,-0.32458,0.0241,-8.832276212,0.65579474,-4.088240736,9.488070952,0.880775049,1.135363679,12.96116828,2.469706664,1.568643135,2.479969298,13.28256925,14.99904654,-1204.191987,-1203.872795,-1204.169929,8.685661189,-0.600229061,4.642945125,4.042716064,1.760041604,0.568168387,29.7
00002678_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3c(F)cccc3F)[C]N21,59.51134872,27.64157295,-0.31193,0.03653,-8.488052002,0.994032442,-3.74700978,9.482084444,0.740347883,1.350716363,13.66723231,2.813930874,1.562546386,1.673776558,13.2764725,14.1928538,-906.459816,-906.133543,-906.425334,8.878345112,-0.938303495,4.908324304,3.970020809,1.605544402,0.622841697,33.9
00002679_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,98.7538681,93.27426147,-0.28798,0.04317,-7.836338972,1.174716138,-3.330811417,9.01105511,0.615594099,1.624447022,14.56469674,3.465643904,1.779830646,1.967764883,13.49375676,14.48684213,-1022.498945,-1022.221886,-1022.465276,7.539163273,-0.916180627,4.22767195,3.311491323,1.296928299,0.771052648,35.1
00002680_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,48.4757576,64.94432068,-0.32571,0.0113,-8.863025094,0.30748882,-4.277768137,9.170513914,0.997724904,1.002280284,12.52483566,2.438957782,1.64374569,1.733551004,13.3576718,14.25262825,-1382.169409,-1381.850964,-1382.163688,8.665334273,-0.155676419,4.410505346,4.254828927,2.052323688,0.487252574,33.2
00002681_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3cc(C)cc(C)c3)[C]N21,-28.12566185,101.8377609,-0.29043,0.0442,-7.903006902,1.20274388,-3.350131511,9.105750782,0.616279833,1.6226395,14.55877053,3.398975974,1.626023528,1.855347597,13.33994964,14.37442484,-786.60073,-786.317203,-786.56315,7.715166608,-1.022604412,4.36888551,3.346281098,1.281516437,0.780325535,31.4
00002682_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,64.73027802,31.04463959,-0.31301,0.02219,-8.517440314,0.603820966,-3.956809674,9.12126128,0.858233435,1.165184156,13.0589389,2.784542562,1.571731524,1.727345346,13.28565764,14.24642259,-1627.183295,-1626.877495,-1627.16806,8.32124612,-0.414565679,4.3679059,3.953340221,1.789060852,0.55895248,33.2
00002683_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,60.65717316,27.86376953,-0.3104,0.02595,-8.44641856,0.70613583,-3.870141365,9.15255439,0.818241201,1.222133522,13.2456554,2.855564316,1.571010197,1.705084105,13.28493631,14.22416135,-1005.71373,-1005.406466,-1005.692643,8.36108361,-0.573806792,4.467445201,3.893638409,1.696766203,0.589356388,32.7
00002684_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3cc(F)cc(F)c3)[C]N21,59.60321045,27.78285599,-0.31235,0.02634,-8.49948079,0.716748276,-3.891366257,9.216229066,0.821525335,1.217247913,13.22963725,2.802502086,1.569360423,1.729880622,13.28328654,14.24895787,-906.472741,-906.164653,-906.451233,8.383505803,-0.585262791,4.484384297,3.899121506,1.695121059,0.589928368,35.5
00002685_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,69.94316864,49.93315125,-0.33746,-0.04528,-9.182759044,-1.232132192,-5.207445618,7.950626852,1.70536804,0.586383688,11.16126023,2.119223832,1.66099409,2.187234448,13.37492021,14.70631169,-1117.001231,-1116.67361,-1117.046718,8.915026079,1.237764952,3.838630564,5.076395516,3.35663865,0.297917084,41.2
00002686_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3ccc(Br)cc3)[C]N21,65.88118744,37.43654633,-0.29731,0.0303,-8.090221334,0.82450542,-3.632857957,8.914726754,0.740216571,1.350955976,13.66801792,3.211761542,1.568701938,1.710669316,13.28262805,14.22974656,-3281.576596,-3281.283862,-3281.535228,7.965701968,-1.125681195,4.545691581,3.420010386,1.286544724,0.777275738,32.6
00002687_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3ccc(C#N)cc3)[C]N21,67.39511871,37.14798355,-0.31351,0.0022,-8.531046014,0.05986508,-4.235590467,8.590911094,1.044139929,0.95772604,12.37875832,2.770936862,1.590622728,1.725499701,13.30454884,14.24457695,-800.203876,-799.89554,-800.205494,8.39025423,0.044028045,4.173113093,4.217141138,2.130816848,0.469303592,35.3
00002688_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,50.04320145,173.8326721,-0.28905,0.04343,-7.86545517,1.181791102,-3.341832034,9.047246272,0.617195609,1.620231877,14.5508768,3.436527706,1.683634579,1.827632918,13.39756069,14.34671016,-865.229115,-864.948064,-865.193508,7.647791181,-0.96891632,4.308353751,3.339437431,1.294211548,0.772671208,38.5
00002689_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,43.95849991,54.56324387,-0.3145,0.0189,-8.5579853,0.51429546,-4.02184492,9.07228076,0.891464726,1.121749376,12.91653187,2.743997576,1.61092722,1.732850838,13.32485333,14.25192808,-1045.066636,-1044.758337,-1045.02707,8.389247409,-1.076646252,4.73294683,3.656300578,1.412284397,0.708072682,38.7
00002690_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3ccc(C)cc3)[C]N21,27.79776382,75.87547302,-0.28865,0.04398,-7.85457061,1.196757372,-3.328906619,9.051327982,0.612154332,1.633574978,14.59462403,3.447412266,1.594493088,1.772813355,13.3084192,14.2918906,-747.280996,-746.997756,-747.242882,7.707356936,-1.0371353,4.372246118,3.335110818,1.271996575,0.786165639,35.3
00002691_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3ccc(Cl)cc3)[C]N21,66.03490448,37.25975037,-0.29696,0.03176,-8.080697344,0.864234064,-3.60823164,8.944931408,0.727749324,1.374099525,13.7438973,3.221285532,1.568106545,1.714323389,13.28203266,14.23340063,-1167.573091,-1167.280312,-1167.5295,7.966926481,-1.186172137,4.576549309,3.390377172,1.255821427,0.796291558,30.8
00002692_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3ccc(F)cc3)[C]N21,66.17490387,37.20446014,-0.29687,0.03977,-8.078248318,1.082197378,-3.49802547,9.160445696,0.667881378,1.49727187,14.14773514,3.223734558,1.56457729,1.721697369,13.2785034,14.24077462,-807.216735,-806.923253,-807.170152,7.986056095,-1.267588646,4.62682237,3.359233724,1.219460173,0.820034981,30.9
00002693_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3ccc(O)cc3)[C]N21,72.67536163,38.79384613,-0.27963,0.04845,-7.609123782,1.31839233,-3.145365726,8.927516112,0.554091722,1.804755351,15.15586294,3.692859094,1.570355819,1.742292093,13.28428193,14.26136934,-783.194228,-782.917306,-783.151321,7.535435311,-1.16755954,4.351497425,3.183937885,1.164824366,0.858498525,35.3
00002694_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3ccc(OC)cc3)[C]N21,30.33099556,81.54638672,-0.27612,0.04945,-7.513611768,1.34560373,-3.084004019,8.859215498,0.536790238,1.862925086,15.34658059,3.788371108,1.601809563,1.770321549,13.31573568,14.28939879,-822.494706,-822.222888,-822.439893,7.396548325,-1.491538468,4.444043397,2.952504928,0.980783104,1.019593421,35.2
00002695_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,70.39466858,47.44522095,-0.3223,-0.02467,-8.77023422,-0.671305238,-4.720769729,8.098928982,1.375840366,0.726828508,11.62172831,2.531748656,1.617108026,1.71382987,13.33103414,14.23290712,-912.485423,-912.169871,-912.509089,8.586611693,0.643984992,3.97131335,4.615298343,2.681855713,0.372876138,38.7
00002696_LB-C,CC[C@@H]1C[C@@H](C)C2=NN(c3ccccc3)[C]N21,66.63108063,38.6473465,-0.29656,0.04102,-8.069812784,1.116211628,-3.476800578,9.186024412,0.657963757,1.519840554,14.22172974,3.232170092,1.563855075,1.75859167,13.27778119,14.27766892,-707.961484,-707.669341,-707.903288,7.94962003,-1.583594634,4.766607332,3.183012698,1.06276531,0.940941514,30.8
00002697_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(C(C)C)[C]N21,-57.7338562,140.0045013,-0.30965,0.07414,-8.42601001,2.017453196,-3.204278407,10.44346321,0.491570656,2.034295556,15.90844276,2.875972866,1.592606131,2.851638316,13.30653225,15.37071556,-709.406562,-709.10132,-709.338503,8.306062159,-1.851980673,5.079021416,3.227040743,1.025177008,0.975441306,31.8
00002698_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(C)[C]N21,-86.6993866,127.8242569,-0.30568,0.0837,-8.317980752,2.27759418,-3.020193286,10.59557493,0.430442309,2.323191699,16.85562936,2.984002124,1.510519837,2.954249742,13.22444595,15.47332699,-630.767176,-630.462502,-630.687293,8.290606084,-2.173728266,5.232167175,3.058438909,0.893898097,1.118695748,27.4
00002699_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(C3CCCCC3)[C]N21,-35.29508209,170.1511993,-0.30455,0.0836,-8.28723187,2.27487304,-3.006179415,10.56210491,0.427808413,2.337494939,16.90252454,3.014751006,1.658162342,2.995419479,13.37208846,15.51449673,-826.15054,-825.851365,-826.074455,8.140970595,-2.070379369,5.105674982,3.035295613,0.902233249,1.108360838,27.7
00002700_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(CC)[C]N21,-70.0749054,128.718399,-0.30846,0.07704,-8.393628444,2.096366256,-3.148631094,10.4899947,0.472539694,2.116224337,16.17705778,2.908354432,1.558646148,2.88517007,13.27257226,15.40424732,-670.085029,-669.778789,-670.013127,8.333219136,-1.956554083,5.144886609,3.188332527,0.987919178,1.012228553,26.2
00002701_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccc3)[C]N21,-32.19935226,110.724823,-0.30654,0.05414,-8.341382556,1.473225196,-3.43407868,9.814607752,0.600782868,1.664494868,14.69599924,2.96060032,1.636509942,2.907470815,13.35043606,15.42654806,-861.817014,-861.516645,-861.76489,8.173461007,-1.418367014,4.79591401,3.377546996,1.189327383,0.840811382,30.2
00002702_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccn3)[C]N21,12.19411659,84.96619415,-0.31303,0.03516,-8.517984542,0.956752824,-3.780615859,9.474737366,0.754271898,1.32578186,13.58548104,2.783998334,1.628975706,1.724740309,13.34290182,14.24381755,-877.855505,-877.52451,-877.82062,9.006837343,-0.949269689,4.978053516,4.028783827,1.630265632,0.613396971,31.6
00002703_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN([C@H](C)C3CCCCC3)[C]N21,61.88670731,93.0639801,-0.30733,0.07756,-8.362879562,2.110516184,-3.126181689,10.47339575,0.466563672,2.143330182,16.2659281,2.939103314,1.717657574,2.908768707,13.43158369,15.42784595,-904.774966,-904.474014,-904.705219,8.189325253,-1.897913516,5.043619384,3.145705869,0.980988518,1.019379923,28.5
00002704_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-22.87042618,48.83188629,-0.28885,0.01451,-7.86001289,0.394837414,-3.732587738,8.254850304,0.843880307,1.185002176,13.12391506,3.441969986,1.725186392,1.884833786,13.43911251,14.40391103,-1054.780435,-1054.495786,-1054.770626,7.745697799,-0.266916623,4.006307211,3.739390588,1.745128523,0.573023698,31.1
00002705_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN([C@H](C)c3ccccc3)[C]N21,-5.13083744,188.2393341,-0.30505,0.05566,-8.30083757,1.514586524,-3.393125523,9.815424094,0.586490237,1.70505822,14.82899188,3.001145306,1.664004134,2.954297807,13.37793025,15.47337505,-901.1333,-900.835684,-901.080572,8.098548022,-1.434802699,4.766675361,3.331872662,1.164477817,0.858754015,35.1
00002706_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,102.3993912,79.33635712,-0.30545,0.0597,-8.31172213,1.62452058,-3.343600775,9.93624271,0.562570102,1.77755625,15.06668686,2.990260746,1.826224658,2.762824549,13.54015077,15.28190179,-1176.358852,-1176.064405,-1176.311253,8.012315096,-1.295235429,4.653775262,3.358539834,1.211896705,0.825152833,42.1
00002707_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,101.0732422,128.0153656,-0.2924,0.06739,-7.95661336,1.833776246,-3.061418557,9.790389606,0.47864712,2.089221804,16.08852618,3.345369516,1.73649271,1.92473853,13.45041882,14.44381578,-1019.087349,-1018.803725,-1019.029896,7.717806114,-1.563376564,4.640591339,3.077214775,1.020263376,0.980139074,32.6
00002708_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,103.626503,111.9288788,-0.30487,0.05536,-8.295939518,1.506423104,-3.394758207,9.802362622,0.587837021,1.701151789,14.8161841,3.006043358,1.762457584,1.893809515,13.4763837,14.41288676,-1058.406422,-1058.111903,-1058.360825,8.014274317,-1.240758206,4.627516261,3.386758055,1.239339797,0.806881214,35.1
00002709_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3c(C)cc(C)cc3C)[C]N21,49.00071335,180.7322235,-0.30339,0.05717,-8.255666646,1.555675738,-3.349995454,9.811342384,0.571913052,1.748517534,14.97147935,3.04631623,1.692771121,2.872037055,13.40669724,15.3911143,-940.457495,-940.161781,-940.397654,8.04679194,-1.628357387,4.837574663,3.209217276,1.064487501,0.939419204,30.4
00002710_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3c(C)cccc3C)[C]N21,-4.454330444,189.4494629,-0.30835,0.05321,-8.39063519,1.447918594,-3.471358298,9.838553784,0.612403444,1.632910479,14.59244538,2.911347686,1.662168946,2.834065909,13.37609506,15.35314315,-901.139883,-900.839435,-901.092414,8.175610707,-1.291697947,4.733654327,3.44195638,1.251365531,0.799127014,30.5
00002711_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,55.79254532,44.46204376,-0.31892,0.01952,-8.678259688,0.531166528,-4.07354658,9.209426216,0.900912899,1.109985217,12.87796143,2.623723188,1.621476138,2.61665653,13.33540225,15.13573378,-2201.319583,-2201.00861,-2201.305073,8.462010692,-0.394837414,4.428424053,4.033586639,1.836976425,0.5443728,29.9
00002712_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,39.62831497,58.64369965,-0.32256,0.02364,-8.777309184,0.643277496,-4.067015844,9.42058668,0.877897441,1.139085221,12.97336987,2.524673692,1.612900248,2.536334272,13.32682636,15.05541152,-1318.731318,-1318.414891,-1318.709901,8.610421668,-0.582786554,4.596604111,4.013817557,1.752460185,0.570626373,29.3
00002713_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3c(F)cccc3F)[C]N21,40.01021194,66.0355072,-0.3081,0.04069,-8.38383234,1.107231866,-3.638300237,9.491064206,0.697352179,1.433995662,13.9402752,2.918150536,1.605891461,1.711162352,13.31981758,14.2302396,-1020.993318,-1020.673555,-1020.955,8.701198898,-1.042686425,4.871942662,3.829256237,1.504862058,0.664512734,37.3
00002714_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,97.46575165,80.86225891,-0.29087,0.04352,-7.914979918,1.184240128,-3.365369895,9.099220046,0.622345348,1.606824898,14.50692014,3.387002958,1.808061503,1.96461033,13.52198762,14.48368758,-1137.038492,-1136.758806,-1137.005191,7.61064762,-0.906166831,4.258407226,3.352240394,1.319450568,0.75789122,42.1
00002715_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,9.991433144,114.6735535,-0.33155,0.0052,-9.02193967,0.14149928,-4.440220195,9.16343895,1.075772725,0.929564374,12.28642634,2.280043206,1.686117098,1.745423265,13.40004321,14.26450051,-1496.711088,-1496.387337,-1496.712076,8.809717961,0.026884863,4.391416549,4.418301412,2.222675434,0.449908243,40.9
00002716_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3cc(C)cc(C)c3)[C]N21,-4.907017231,186.8215027,-0.29312,0.0413,-7.976205568,1.12383082,-3.426187374,9.100036388,0.64498423,1.550425505,14.3220068,3.325777308,1.666345802,1.868886694,13.38027192,14.38796394,-901.13933,-900.85348,-901.105007,7.77837869,-0.933976882,4.356177786,3.422200904,1.344235658,0.74391718,35.8
00002717_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,24.17741585,85.4335022,-0.31506,0.01955,-8.573223684,0.53198287,-4.020620407,9.105206554,0.88770026,1.126506372,12.93212835,2.728759192,1.617059646,1.765223124,13.33098576,14.28430037,-1741.722458,-1741.399925,-1741.710247,8.776574476,-0.332278405,4.554426441,4.222148035,1.957055874,0.510971615,32
00002718_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,40.15774155,65.45690918,-0.3109,0.02542,-8.46002426,0.691713788,-3.884155236,9.151738048,0.824251187,1.213222396,13.21643902,2.841958616,1.615671812,1.736942668,13.32959793,14.25601991,-1120.254783,-1119.947503,-1120.234696,8.361518992,-0.546595392,4.454057192,3.9074618,1.713971898,0.583440138,31
00002719_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)cc(F)c3)[C]N21,23.69343567,86.15467072,-0.31403,0.02408,-8.545195942,0.655250512,-3.944972715,9.200446454,0.845763833,1.182363162,13.11526269,2.756786934,1.614737668,1.754905776,13.32866378,14.27398302,-1021.011132,-1020.701748,-1020.992364,8.418771778,-0.510703555,4.464737666,3.954034111,1.750873951,0.571143342,32.7
00002720_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,33.19271851,89.01853943,-0.33634,-0.04506,-9.152282276,-1.226145684,-5.18921398,7.926136592,1.698680146,0.588692346,11.16882949,2.1497006,1.696826771,1.726598031,13.41075289,14.24567528,-1231.541104,-1231.213483,-1231.586544,8.915026079,1.236486016,3.839270032,5.075756048,3.3552341,0.298041797,33.4
00002721_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Br)cc3)[C]N21,29.85821533,86.42712402,-0.29936,0.02789,-8.146004704,0.758925946,-3.693539379,8.90493065,0.765993228,1.305494571,13.51896631,3.155978172,1.614623704,1.738558143,13.32854982,14.25763539,-3396.115174,-3395.820622,-3396.075941,8.015172293,-1.067584856,4.541378574,3.473793718,1.328588071,0.752678744,31
00002722_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C#N)cc3)[C]N21,31.448452,84.95439911,-0.31835,-0.00166,-8.66274919,-0.045170924,-4.353960057,8.617578266,1.099901132,0.909172626,12.21956912,2.639233686,1.635581499,1.74221653,13.34950761,14.26129378,-914.744276,-914.431503,-914.750176,8.510991212,0.16054726,4.175221976,4.335769236,2.251244961,0.444198662,34.9
00002723_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,78.48509216,142.8840942,-0.29105,0.04079,-7.91987797,1.109953006,-3.404962482,9.029830976,0.641970461,1.557704071,14.3458706,3.382104906,1.7191669,1.848408373,13.43309302,14.36748562,-979.767301,-979.484565,-979.734677,7.69364239,-0.887744714,4.290693552,3.402948838,1.349439276,0.741048536,34
00002724_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,13.67782021,106.8311005,-0.31746,0.01612,-8.638531044,0.438647768,-4.099941638,9.077178812,0.925922128,1.08000443,12.7796652,2.663451832,1.653245646,1.758531784,13.36717176,14.27760903,-1159.606188,-1159.29528,-1159.569337,8.460241951,-1.002767301,4.731504626,3.728737325,1.469245318,0.680621533,30.8
00002725_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C)cc3)[C]N21,-33.88975143,109.8789902,-0.2915,0.04052,-7.9321231,1.102605928,-3.414758586,9.034729028,0.645319642,1.549619654,14.3193647,3.369859776,1.63810026,1.793504051,13.35202637,14.3125813,-861.818572,-861.532747,-861.784269,7.777698405,-0.933432654,4.35556553,3.422132875,1.344371166,0.743842196,30.8
00002726_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Cl)cc3)[C]N21,29.83333015,86.42664337,-0.29914,0.02938,-8.140018196,0.799470932,-3.670273632,8.939489128,0.753449573,1.327228836,13.59022516,3.16196468,1.614030064,1.741352429,13.32795618,14.26042967,-1282.111702,-1281.817013,-1282.07029,8.018900255,-1.126878497,4.572889376,3.446010879,1.298412229,0.770171427,30.9
00002727_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(F)cc3)[C]N21,31.19659233,84.09907532,-0.29972,0.03724,-8.155800808,1.013352536,-3.571224136,9.169153344,0.695464529,1.437887855,13.9530363,3.146182068,1.610880963,1.746385474,13.32480708,14.26546272,-921.756195,-921.460362,-921.71277,8.050030096,-1.181655045,4.615842571,3.434187526,1.277518002,0.782767834,35.4
00002728_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(O)cc3)[C]N21,31.13049889,86.86114502,-0.28061,0.0464,-7.635790954,1.26260896,-3.186590997,8.898399914,0.570572366,1.752626064,14.98494975,3.666191922,1.615016871,1.77232028,13.32894299,14.29139753,-897.732873,-897.455254,-897.680945,7.554401657,-1.413033579,4.483717618,3.070684039,1.051482416,0.951038253,32.5
00002729_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(OC)cc3)[C]N21,-33.81689835,111.0509186,-0.27844,0.04571,-7.576742216,1.243833094,-3.166454561,8.82057531,0.568354905,1.759464009,15.00736891,3.72524066,1.645115479,1.794145068,13.35904159,14.31322231,-937.034123,-936.760203,-936.995104,7.453746688,-1.061761617,4.257754152,3.195992536,1.199501888,0.833679388,31.3
00002730_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,31.9306221,87.62875366,-0.3195,-0.02281,-8.6940423,-0.620692034,-4.657367167,8.073350266,1.343374697,0.744393952,11.67931909,2.607940576,1.655824929,1.752907209,13.36975104,14.27198445,-1027.025437,-1026.713066,-1027.047398,8.500052229,0.597589555,3.951231337,4.548820892,2.618395349,0.381913297,32.6
00002731_LB-C,CC[C@@H]1C[C@@H](CCO)C2=NN(c3ccccc3)[C]N21,30.81667709,85.71455383,-0.29877,0.03837,-8.129949978,1.044101418,-3.54292428,9.174051396,0.684120456,1.461730885,14.03120903,3.172032898,1.610044827,1.780792698,13.32397094,14.29986994,-822.499107,-822.205171,-822.443414,7.99841007,-1.5154845,4.756947285,3.241462785,1.104393254,0.905474564,30.9
00002732_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C(C)C)[C]N21,0.698370814,185.6406555,-0.30363,0.05183,-8.262197382,1.410366862,-3.42591526,9.672564244,0.606710644,1.648232167,14.64267969,3.039785494,1.654205707,3.018324716,13.36813182,15.53740196,-825.916607,-825.618056,-825.867627,8.123990681,-1.332814372,4.728402527,3.395588155,1.21922984,0.820189899,26.2
00002733_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C)[C]N21,20.67303848,76.67675018,-0.30485,0.05191,-8.29539529,1.412543774,-3.441425758,9.707939064,0.609985867,1.639382246,14.61366398,3.006587586,1.592371694,1.803838929,13.30629781,14.32291617,-747.277109,-746.954407,-747.227479,8.781173203,-1.350501782,5.065837492,3.71533571,1.362432121,0.733981521,30.4
00002734_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C3CCCCC3)[C]N21,68.300354,131.9522247,-0.30253,0.05265,-8.232264842,1.43268021,-3.399792316,9.664945052,0.597964486,1.672340121,14.721721,3.069718034,1.718842849,3.007138569,13.43276896,15.52621581,-942.650987,-942.35532,-942.601788,8.045513004,-1.338773669,4.692143336,3.353369668,1.198289068,0.834523177,30.4
00002736_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccc3)[C]N21,3.240611315,40.10700226,-0.30835,0.04466,-8.39063519,1.215261124,-3.587687033,9.605896314,0.669979033,1.492584022,14.13236537,2.911347686,1.695377467,2.874171812,13.40930358,15.39324906,-978.3271,-978.025524,-978.284287,8.206305166,-1.165001668,4.685653417,3.520651749,1.322653175,0.756056099,28.4
00002737_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccn3)[C]N21,21.45388603,34.73008728,-0.31098,0.03708,-8.462201172,1.008998712,-3.72660123,9.471199884,0.733146639,1.363983611,13.71073085,2.839781704,1.685436803,2.798296212,13.39936292,15.31737346,-994.365327,-994.060497,-994.328863,8.294851062,-0.99223649,4.643543776,3.651307286,1.435546378,0.696598881,26.9
00002738_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN([C@H](C)C3CCCCC3)[C]N21,87.93700409,102.2217026,-0.30354,0.04354,-8.259748356,1.184784356,-3.537482,9.444532712,0.662487985,1.509461337,14.18770002,3.04223452,1.768388148,2.975172098,13.48231426,15.49424934,-1021.283333,-1020.988233,-1021.242408,8.03008414,-1.113626545,4.571855342,3.458228797,1.307931411,0.764566086,34
00002739_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-82.75402069,-25.38728714,-0.28606,0.01523,-7.784093084,0.414429622,-3.684831731,8.198522706,0.828075092,1.207619949,13.19807061,3.517889792,1.771065358,1.915136101,13.48499147,14.43421335,-1171.286152,-1171.006244,-1171.277238,7.616688551,-0.24256242,3.929625485,3.687063066,1.7297366,0.578122704,34.5
00002740_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN([C@H](C)c3ccccc3)[C]N21,-22.40657806,44.29212189,-0.30609,0.04517,-8.329137426,1.229138938,-3.549999244,9.558276364,0.659245148,1.516886401,14.21204414,2.97284545,1.720467212,2.881903084,13.43439333,15.40098033,-1017.64622,-1017.349185,-1017.602997,8.082738199,-1.176158342,4.629448271,3.453289928,1.287973278,0.776413624,38.6
00002741_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,-89.12551117,68.83824921,-0.30528,0.04179,-8.307096192,1.137164406,-3.584965893,9.444260598,0.68041221,1.469697317,14.05732809,2.994886684,1.867370744,1.980892641,13.58129686,14.49996989,-1292.867594,-1292.574502,-1292.828996,7.975443649,-1.050305617,4.512874633,3.462569016,1.328353341,0.752811748,36.7
00002742_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,-69.3376236,49.1458168,-0.29392,0.05164,-7.997974688,1.405196696,-3.296388996,9.403171384,0.577793383,1.730722485,14.91313579,3.304008188,1.785140832,2.91572883,13.49906695,15.43480608,-1135.600685,-1135.309531,-1135.553486,7.922707956,-1.284350869,4.603529412,3.319178543,1.196576063,0.835717871,34.3
00002743_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,-78.03907776,50.13919449,-0.30425,0.04198,-8.27906845,1.142334572,-3.568366939,9.421403022,0.675761486,1.479812065,14.09049071,3.022914426,1.810679795,1.923595456,13.52460591,14.4426727,-1174.917388,-1174.623383,-1174.87818,8.000287657,-1.066904571,4.533596114,3.466691543,1.325432389,0.754470774,38.1
00002744_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(C)cc(C)cc3C)[C]N21,-37.60940552,49.76063156,-0.30443,0.04399,-8.283966502,1.197029486,-3.543468508,9.480995988,0.662175634,1.510173356,14.19003447,3.018016374,1.744653992,1.962884527,13.45858011,14.48196177,-1056.968764,-1056.667341,-1056.927024,8.202141822,-1.135803836,4.668972829,3.533168993,1.336833988,0.748036038,30.2
00002745_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(C)cccc3C)[C]N21,-22.44479179,43.17238235,-0.30788,0.04126,-8.377845832,1.122742364,-3.627551734,9.500588196,0.692542994,1.443953674,13.97292394,2.924137044,1.72211391,2.838564687,13.43604003,15.35764193,-1017.648843,-1017.351001,-1017.610027,8.104697799,-1.056237702,4.580467751,3.524230048,1.355778286,0.737583726,38.2
00002746_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,30.10573387,23.35208893,-0.31598,0.01966,-8.598258172,0.534976124,-4.031641024,9.133234296,0.889834248,1.123804801,12.92327087,2.703724704,1.678132188,2.663621248,13.3920583,15.18269849,-2317.831122,-2317.525252,-2317.792834,8.323150918,-1.041870083,4.682510501,3.640640417,1.415294493,0.706566729,37.6
00002747_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,5.582954884,12.82037354,-0.32326,0.02317,-8.796357164,0.630488138,-4.082934513,9.426845302,0.88419581,1.130971204,12.94676693,2.505625712,1.672885748,1.783748232,13.38681186,14.30282548,-1435.240899,-1434.919933,-1435.220889,8.733934212,-0.544500114,4.639217163,4.094717049,1.807062175,0.55338439,29.9
00002748_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,20.83416557,26.5166111,-0.31244,0.03645,-8.501929816,0.99185553,-3.755037143,9.493785346,0.742607055,1.346607191,13.65375982,2.80005306,1.667688882,2.767873336,13.381615,15.28695058,-1137.50817,-1137.202621,-1137.47452,8.314416059,-0.91566361,4.615039834,3.699376224,1.482694076,0.674447963,29.2
00002749_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,-80.6595459,71.74121857,-0.29226,0.03834,-7.952803764,1.043285076,-3.454759344,8.99608884,0.663363954,1.507468101,14.18116492,3.349179112,1.847671051,1.988903123,13.56159717,14.50798037,-1253.549077,-1253.268665,-1253.516304,7.630403097,-0.891799212,4.261101154,3.369301942,1.332072998,0.750709609,42.2
00002750_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,19.25091362,49.6129303,-0.32534,0.01049,-8.852956876,0.285447586,-4.283754645,9.138404462,1.004034891,0.995981324,12.50418364,2.449026,1.733396647,1.806046317,13.44732276,14.32512356,-1613.219832,-1612.902738,-1613.215772,8.628571672,-0.110478284,4.369524978,4.259046694,2.075680861,0.48176963,33.2
00002751_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C)cc(C)c3)[C]N21,-19.95983887,43.51670074,-0.2911,0.04408,-7.92123854,1.199478512,-3.360880014,9.120717052,0.619222941,1.614927249,14.53348483,3.380744336,1.71802016,1.903005698,13.43194627,14.42208294,-1017.650528,-1017.367523,-1017.613939,7.700962257,-0.995637915,4.348300086,3.352662171,1.29249861,0.773695223,32.7
00002752_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-12.63829708,5.192533016,-0.31305,0.02025,-8.51852877,0.55103085,-3.98374896,9.06955962,0.874918763,1.142963258,12.98608456,2.783454106,1.674858395,1.798427941,13.38878451,14.31750519,-1858.23667,-1857.932261,-1858.224627,8.283395063,-0.32770689,4.305550976,3.977844086,1.837539918,0.544205865,35
00002753_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,21.42146111,26.57572937,-0.31085,0.02425,-8.45866369,0.65987645,-3.89939362,9.11854014,0.833755753,1.199392024,13.1710942,2.843319186,1.674571998,1.781868059,13.38849811,14.30094531,-1236.764236,-1236.45776,-1236.74568,8.339641026,-0.504934738,4.422287882,3.917353144,1.735035808,0.576356981,35.4
00002754_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,21.52655792,27.0079689,-0.3122,0.02512,-8.49539908,0.683550368,-3.905924356,9.178949448,0.831045272,1.20330388,13.18391977,2.806583796,1.672951515,1.803041619,13.38687763,14.32211886,-1137.522961,-1137.216149,-1137.503319,8.348784057,-0.534486319,4.441635188,3.907148869,1.71849011,0.581906171,31
00002755_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,32.62368011,36.64876175,-0.33549,-0.04567,-9.129152586,-1.242744638,-5.185948612,7.886407948,1.705089515,0.586479473,11.16157428,2.17283029,1.746510518,1.842740687,13.46043663,14.36181793,-1348.053497,-1347.725548,-1348.100083,8.923951419,1.26767028,3.828140569,5.09581085,3.391632014,0.294843307,33.8
00002756_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,25.66054916,30.70083427,-0.29793,0.0276,-8.107092402,0.75103464,-3.678028881,8.858127042,0.763586726,1.309608937,13.53245584,3.194890474,1.669686879,1.786541992,13.38361299,14.30561924,-3512.627775,-3512.335432,-3512.607239,7.95506231,-0.55881331,4.25693781,3.6981245,1.60633364,0.622535677,31.2
00002757_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C#N)cc3)[C]N21,23.1808567,31.47097778,-0.31246,0.00293,-8.502474044,0.079729402,-4.211372321,8.582203446,1.033281076,0.967790878,12.4117573,2.799508832,1.689367225,1.801271059,13.40329334,14.3203483,-1031.253464,-1030.947287,-1031.255267,8.331504818,0.049062154,4.141221332,4.190283486,2.119963446,0.471706247,32.5
00002758_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-63.38716507,38.08731461,-0.289,0.04146,-7.8640946,1.128184644,-3.367954978,8.992279244,0.63071444,1.585503576,14.43701519,3.437888276,1.765477977,1.887873159,13.47940409,14.4069504,-1096.279413,-1095.999427,-1096.246093,7.61881104,-0.906683848,4.262747444,3.356063596,1.321115432,0.756936128,31.1
00002759_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,22.50853539,48.42036057,-0.31361,0.01859,-8.533767154,0.505859926,-4.013953614,9.03962708,0.89117745,1.122110978,12.91771744,2.768215722,1.700738177,1.808500326,13.41466429,14.32757757,-1276.11696,-1275.810633,-1276.104271,8.335586528,-0.345285455,4.340435991,3.995150537,1.83866642,0.543872444,31.1
00002760_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C)cc3)[C]N21,4.310761929,39.38655472,-0.28917,0.03931,-7.868720538,1.069680134,-3.399520202,8.938400672,0.646465628,1.546872652,14.31035827,3.433262338,1.693488675,1.838683895,13.40741479,14.35776114,-978.331392,-978.048719,-978.296129,7.691928072,-0.959555598,4.325741835,3.366186237,1.309741798,0.763509267,35.2
00002761_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,22.13977623,29.07542992,-0.29767,0.02978,-8.100017438,0.810355492,-3.644830973,8.91037293,0.745467834,1.341439501,13.63681682,3.201965438,1.669575246,1.789295209,13.38350136,14.30837246,-1398.62366,-1398.331296,-1398.600148,7.95563375,-0.639794437,4.297714093,3.657919656,1.556685243,0.642390621,35.3
00002762_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,22.07700157,28.89214516,-0.29764,0.03588,-8.099201096,0.976345032,-3.561428032,9.075546128,0.69878823,1.431048717,13.93061323,3.20278178,1.669291781,1.794979729,13.3832179,14.31405698,-1038.267309,-1037.974309,-1038.235447,7.9729402,-0.867009627,4.419974913,3.552965287,1.428012893,0.700273789,35.3
00002763_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21,28.35932541,33.4787178,-0.28053,0.04571,-7.633614042,1.243833094,-3.194890474,8.877447136,0.574902051,1.739426738,14.9416739,3.668368834,1.673889943,1.811986809,13.38781606,14.33106406,-1014.245129,-1013.968516,-1014.205502,7.527026988,-1.078306148,4.302666568,3.22436042,1.208146153,0.827714427,30.9
00002764_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(OC)cc3)[C]N21,10.26686859,40.56948471,-0.27614,0.0474,-7.514155996,1.28982036,-3.112167818,8.803976356,0.550068977,1.817953825,15.19913599,3.78782688,1.699373729,1.838292209,13.41329984,14.35736945,-1053.543619,-1053.272714,-1053.502597,7.371704317,-1.116266051,4.243985184,3.127719133,1.152528408,0.867657572,30.8
00002765_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,30.56560898,35.02268219,-0.32203,-0.02519,-8.762887142,-0.685455166,-4.724171154,8.077431976,1.381490625,0.723855799,11.61198187,2.539095734,1.711283575,1.791122077,13.42520969,14.31019932,-1143.536985,-1143.223161,-1143.561926,8.539590394,0.678679527,3.930455433,4.609134961,2.702501713,0.370027517,35.5
00002766_LB-C,CC[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccccc3)[C]N21,22.80853462,30.90163994,-0.29688,0.04106,-8.078520432,1.117300084,-3.480610174,9.195820516,0.658703982,1.518132617,14.21613003,3.223462444,1.66708186,1.823746623,13.38100798,14.34282387,-939.011163,-938.720105,-938.975864,7.920095661,-0.960535209,4.440315435,3.479780226,1.363514665,0.733398786,32.4
00002767_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(C(C)C)[C]N21,-89.44712067,124.9169388,-0.31273,0.03893,-8.509821122,1.059339802,-3.72524066,9.569160924,0.725111537,1.379098178,13.76028608,2.792161754,1.508707986,2.732685327,13.2226341,15.25176257,-1015.152905,-1014.845005,-1015.116813,8.37839006,-0.982113849,4.680251954,3.698138106,1.461056539,0.68443621,39.5
00002768_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(C)[C]N21,-111.254158,115.3546448,-0.31515,0.04804,-8.57567271,1.307235656,-3.634218527,9.882908366,0.668201293,1.49655502,14.14538485,2.726310166,1.415210445,2.686901227,13.12913656,15.20597847,-936.512966,-936.198698,-936.46669,8.551672255,-1.259234746,4.905453501,3.646218754,1.355115404,0.73794453,30.4
00002769_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(C3CCCCC3)[C]N21,-60.42563248,149.2330017,-0.31274,0.04793,-8.510093236,1.304242402,-3.602925417,9.814335638,0.661332159,1.512099458,14.19634947,2.79188964,1.590821976,2.784867498,13.30474809,15.30394474,-1131.887738,-1131.579691,-1131.844098,8.382390136,-1.187505496,4.784947816,3.59744232,1.352323133,0.739468235,26.1
00002770_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(CC)[C]N21,-102.4128418,123.7402802,-0.31423,0.04887,-8.550638222,1.329821118,-3.610408552,9.88045934,0.65963785,1.515983354,14.20908337,2.751344654,1.462182355,2.714712277,13.17610847,15.23378952,-975.832427,-975.520569,-975.786166,8.486092781,-1.258826575,4.872459678,3.613633103,1.340015625,0.746259955,30.8
00002771_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccc3)[C]N21,95.12641144,42.90993881,-0.31719,0.04444,-8.631183966,1.209274616,-3.710954675,9.840458582,0.699722705,1.42913756,13.92434723,2.67079891,1.556630882,2.627766815,13.270557,15.14684406,-1167.563991,-1167.251947,-1167.523662,8.491154102,-1.097408551,4.794281326,3.696872776,1.425330241,0.701591793,29.1
00002772_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccn3)[C]N21,108.2686996,29.32236671,-0.32003,0.02986,-8.708464342,0.812532404,-3.947965969,9.520996746,0.818529599,1.221702919,13.24424361,2.593518534,1.549421677,1.72255862,13.26334779,14.24163587,-1183.604897,-1183.267946,-1183.576156,9.168908441,-0.782082847,4.975495644,4.193412797,1.767131573,0.56588882,35.1
00002773_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN([C@H](C)C3CCCCC3)[C]N21,-33.15117264,171.4313965,-0.31241,0.04979,-8.501113474,1.354855606,-3.573128934,9.85596908,0.647691276,1.543945452,14.30076104,2.800869402,1.652799093,2.776839682,13.36672521,15.29591693,-1210.519764,-1210.213601,-1210.474924,8.331123858,-1.220159176,4.775641517,3.555482341,1.323534716,0.755552528,31.8
00002774_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,16.27474976,17.02441406,-0.28513,0.01721,-7.758786482,0.468308194,-3.645239144,8.227094676,0.807561414,1.238295915,13.29864608,3.543196394,1.662241345,1.845268992,13.37616746,14.36434624,-1360.520067,-1360.239002,-1360.507065,7.648172141,-0.353802623,4.000987382,3.647184759,1.662334244,0.601563737,40.3
00002775_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN([C@H](C)c3ccccc3)[C]N21,28.17403984,71.32279205,-0.31502,0.04404,-8.572135228,1.198390056,-3.686872586,9.770525284,0.695614057,1.437578769,13.95202292,2.729847648,1.591254039,2.727572721,13.30518015,15.24664997,-1206.881906,-1206.572691,-1206.84181,8.414173051,-1.091068294,4.752620673,3.661552378,1.410481368,0.708977816,27.4
00002776_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,105.0389099,101.0827332,-0.31019,0.04389,-8.440704166,1.194308346,-3.62319791,9.635012512,0.681242659,1.467905725,14.05145411,2.86127871,1.778097185,1.91203544,13.4920233,14.43111269,-1482.103551,-1481.805724,-1482.067457,8.104289628,-0.982168272,4.54322895,3.561060678,1.395610181,0.716532463,33.5
00002777_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,45.91810608,185.5306091,-0.29586,0.04772,-8.050764804,1.298528008,-3.376118398,9.349292812,0.609574203,1.640489368,14.61729383,3.251218072,1.679258767,1.875629189,13.39318488,14.39470643,-1324.83404,-1324.546692,-1324.792732,7.819141367,-1.124048511,4.471594939,3.347546428,1.253027973,0.79806678,29.8
00002778_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,81.61890411,149.6876526,-0.30891,0.04155,-8.405873574,1.13063367,-3.637619952,9.536507244,0.693769667,1.441400579,13.96455326,2.896109302,1.707314857,1.849736595,13.42124097,14.36881384,-1364.154868,-1363.856102,-1364.119484,8.129841132,-0.962848178,4.546344655,3.583496477,1.412282611,0.708073577,31.1
00002779_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3c(C)cc(C)cc3C)[C]N21,-32.20360565,101.5074539,-0.31062,0.04487,-8.452405068,1.220975518,-3.615714775,9.673380586,0.675740669,1.479857653,14.09064018,2.849577808,1.622700754,1.823100703,13.33662687,14.34217795,-1246.204689,-1245.89689,-1246.165385,8.375641709,-1.069516866,4.722579287,3.653062422,1.412878879,0.707774753,30.2
00002780_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3c(C)cccc3C)[C]N21,21.76095963,73.97106934,-0.31612,0.04121,-8.602067768,1.121381794,-3.740342987,9.723449562,0.719403416,1.390040661,13.79616255,2.699915108,1.591764132,1.780746232,13.30569025,14.29982348,-1206.886203,-1206.573883,-1206.850373,8.498664448,-0.974984462,4.736824455,3.761839993,1.493768691,0.66944769,30.4
00002781_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,115.0784912,-7.701488018,-0.32581,0.01566,-8.865746234,0.426130524,-4.219807855,9.291876758,0.958190622,1.043633675,12.66041857,2.436236642,1.535641559,2.431523785,13.24956767,14.95060103,-2507.067896,-2506.749453,-2507.060639,8.66527985,-0.19747313,4.43137649,4.23390336,2.022615061,0.49440945,30.4
00002782_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,95.40421295,-14.09881115,-0.33344,0.01564,-9.073369216,0.425586296,-4.32389146,9.498955512,0.984110165,1.016146398,12.57029767,2.22861366,1.534503215,2.265038533,13.24842933,14.78411578,-1624.479765,-1624.152026,-1624.46601,8.918237025,-0.374292807,4.646264916,4.271972109,1.963915751,0.509186812,31.2
00002783_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)cccc3F)[C]N21,109.2703781,-8.769899368,-0.32134,0.03069,-8.744111276,0.835117866,-3.954496705,9.579229142,0.816247527,1.225118567,13.25544229,2.5578716,1.528193716,2.523419603,13.24211983,15.04249685,-1326.745638,-1326.430327,-1326.716889,8.580053745,-0.782300539,4.681177142,3.898876603,1.623655579,0.615894167,33.8
00002784_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,94.25209808,109.2021561,-0.29587,0.02827,-8.051036918,0.769266278,-3.64088532,8.820303196,0.751450694,1.330759301,13.60180028,3.250945958,1.759728338,1.933486183,13.47365445,14.45256343,-1442.786206,-1442.501373,-1442.765417,7.750704696,-0.565697795,4.158201245,3.592503451,1.551882687,0.644378604,35.1
00002785_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,72.09618378,-4.064162731,-0.33448,-0.0015,-9.101669072,-0.0408171,-4.571243086,9.060851972,1.153106982,0.867222222,12.08202883,2.200313804,1.618527306,1.690645888,13.33245342,14.20972313,-1802.456554,-1802.129342,-1802.462904,8.903896617,0.17279239,4.365552113,4.538344503,2.358988084,0.423910577,41
00002786_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C)cc(C)c3)[C]N21,29.43790627,74.66916656,-0.29819,0.02388,-8.114167366,0.649808232,-3.732179567,8.763975598,0.79468297,1.258363445,13.36444029,3.18781551,1.596138463,1.814120951,13.31006458,14.3331982,-1206.889314,-1206.598055,-1206.870578,7.925565153,-0.50983279,4.217698972,3.707866181,1.629830828,0.613560612,33.1
00002787_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,114.8130722,-6.810832024,-0.32071,0.00992,-8.726968094,0.269937088,-4.228515503,8.996905182,0.993694109,1.006345907,12.53816538,2.575014782,1.540066875,1.68068018,13.25399299,14.19975743,-2047.469629,-2047.155949,-2047.465873,8.535671952,-0.102206018,4.318938985,4.216732967,2.058472807,0.485797042,32
00002788_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,108.5899887,-9.240437508,-0.31813,0.00829,-8.656762682,0.225582506,-4.215590088,8.882345188,1.000366424,0.99963371,12.5161585,2.645220194,1.537520265,1.659734468,13.25144638,14.17881171,-1426.000897,-1425.685787,-1425.996759,8.574584254,-0.112600773,4.343592514,4.23099174,2.060654982,0.485282596,34.6
00002789_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)cc(F)c3)[C]N21,109.4918976,-8.64990139,-0.32015,0.01463,-8.71172971,0.398102782,-4.156813464,9.109832492,0.948376284,1.05443379,12.69582827,2.590253166,1.536667512,1.684420796,13.25059363,14.20349804,-1326.758156,-1326.442086,-1326.74793,8.600707198,-0.278263776,4.439485487,4.161221711,1.950199654,0.512768012,35.7
00002790_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,101.2331085,11.68075943,-0.34664,-0.04873,-9.432559696,-1.326011522,-5.379285609,8.106548174,1.784774052,0.560295013,11.07572484,1.86942318,1.636927989,1.646463986,13.3508541,14.16554123,-1537.286394,-1536.947739,-1537.335425,9.215276667,1.334202153,3.940537257,5.27473941,3.530340412,0.283258803,38
00002791_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Br)cc3)[C]N21,113.6845856,-4.357046604,-0.30401,0.01817,-8.272537714,0.494431138,-3.889053288,8.766968852,0.862597765,1.159288883,13.03961042,3.029445162,1.531864029,1.667756714,13.24579014,14.18683396,-3701.862279,-3701.562508,-3701.849903,8.157188589,-0.336768286,4.246978438,3.910210151,1.800073117,0.55553299,31.1
00002792_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C#N)cc3)[C]N21,116.9571075,-5.59528923,-0.32106,-0.00762,-8.736492084,-0.207350868,-4.471921476,8.529141216,1.172338526,0.852995937,12.03538596,2.565490792,1.560551528,1.681122446,13.27447764,14.20019969,-1220.49076,-1220.174691,-1220.502063,8.600679987,0.307570454,4.146554766,4.45412522,2.392254847,0.418015665,34.4
00002793_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,2.288405657,178.9370117,-0.29618,0.02293,-8.059472452,0.623957402,-3.717757525,8.683429854,0.795867603,1.256490396,13.35829924,3.242510424,1.658133983,1.793144526,13.3720601,14.31222177,-1285.517573,-1285.229479,-1285.500339,7.839441072,-0.468961268,4.15420117,3.685239902,1.634609469,0.61176692,34.4
00002794_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,80.23926544,0.345576644,-0.32188,0.00928,-8.758805432,0.252521792,-4.25314182,9.011327224,1.003693179,0.99632041,12.50529538,2.543177444,1.57410942,1.691048011,13.28803553,14.21012526,-1465.352582,-1465.036755,-1465.347798,8.594094828,-0.130179338,4.362137083,4.231957745,2.052831676,0.487132,31.1
00002795_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C)cc3)[C]N21,88.18669128,40.57795334,-0.29672,0.02352,-8.074166608,0.640012128,-3.71707724,8.714178736,0.792769097,1.261401339,13.37440046,3.227816268,1.562255998,1.730735753,13.27618211,14.249813,-1167.568996,-1167.277646,-1167.550191,7.92804139,-0.511710377,4.219875883,3.708165507,1.629253064,0.613778192,38.6
00002796_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Cl)cc3)[C]N21,114.3048096,-5.089947224,-0.30441,0.01425,-8.283422274,0.38776245,-3.947829912,8.671184724,0.898686945,1.112734535,12.88697545,3.018560602,1.531433248,1.670284421,13.24535936,14.18936167,-1587.860671,-1587.560307,-1587.851188,8.17332495,-0.258045706,4.215685328,3.957639622,1.857694557,0.538301626,34.4
00002797_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(F)cc3)[C]N21,112.5817032,-4.641569614,-0.30485,0.0255,-8.29539529,0.6938907,-3.800752295,8.98928599,0.803496408,1.244560635,13.31918584,3.006587586,1.529142307,1.676669571,13.24306842,14.19574682,-1227.5028,-1227.201221,-1227.481543,8.206386801,-0.57843273,4.392409765,3.813977035,1.655858811,0.603916223,35.5
00002798_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(O)cc3)[C]N21,111.7907181,5.020641804,-0.28662,0.02504,-7.799331468,0.681373456,-3.558979006,8.480704924,0.74677351,1.339094098,13.62912709,3.502651408,1.535015151,1.708942075,13.24894127,14.22801932,-1203.482639,-1203.198604,-1203.462128,7.728989999,-0.558133025,4.143561512,3.585428487,1.551237673,0.644646541,32.4
00002799_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(OC)cc3)[C]N21,85.53145599,38.94770813,-0.28276,0.03326,-7.694295464,0.905051164,-3.39462215,8.599346628,0.670019482,1.492493916,14.13206994,3.607687412,1.570312204,1.739526289,13.28423832,14.25860353,-1242.781005,-1242.502483,-1242.75298,7.578973551,-0.762599485,4.170786518,3.408187033,1.392511796,0.718126771,35.5
00002800_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,104.8376617,8.367260933,-0.33015,-0.02983,-8.98384371,-0.811716062,-4.897779886,8.172127648,1.467686804,0.681344274,11.47260186,2.318139166,1.58702361,1.671556887,13.30094972,14.19063413,-1332.77288,-1332.4494,-1332.802009,8.802343672,0.792640871,4.004851401,4.797492271,2.873506379,0.348006884,34.5
00002801_LB-C,CC[C@@H]1C[C@@H](Cl)C2=NN(c3ccccc3)[C]N21,116.1667709,-0.56120652,-0.30493,0.02737,-8.297572202,0.744776018,-3.776398092,9.04234822,0.788577381,1.26810637,13.39638384,3.004410674,1.527902474,1.711610653,13.24182859,14.2306879,-1128.247681,-1127.947105,-1128.224456,8.179093766,-0.631984765,4.405539266,3.773554501,1.616114704,0.618767961,35.5
00002802_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(C(C)C)[C]N21,-89.48085022,125.2659149,-0.31202,0.06263,-8.490501028,1.704249982,-3.393125523,10.19475101,0.564668073,1.770951906,15.04503359,2.811481848,1.500785323,2.748324448,13.21471144,15.26740169,-654.79364,-654.484707,-654.734802,8.406499436,-1.601064353,5.003781895,3.402717541,1.156973556,0.86432399,36.5
00002803_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(C)[C]N21,-110.9987183,115.4440079,-0.31503,0.05995,-8.572407342,1.63132343,-3.470541956,10.20373077,0.590208706,1.694315909,14.79377171,2.729575534,1.411079425,2.69161871,13.12500554,15.21069596,-576.155541,-575.840169,-576.097306,8.581713641,-1.584655879,5.08318476,3.498528881,1.203940532,0.830605809,30.7
00002804_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(C3CCCCC3)[C]N21,-60.54850388,149.1824188,-0.31098,0.06046,-8.462201172,1.645201244,-3.408499964,10.10740242,0.574720958,1.739974827,14.94347089,2.839781704,1.588381059,2.77617781,13.30230717,15.29525506,-771.531364,-771.225119,-771.475889,8.333355193,-1.509552415,4.921453804,3.411901389,1.182686209,0.845532815,33.9
00002805_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(CC)[C]N21,-101.8386078,123.3079987,-0.31412,0.06108,-8.547644968,1.662072312,-3.442786328,10.20971728,0.58046552,1.722755212,14.88701396,2.754337908,1.45843331,2.720580931,13.17235942,15.23965818,-615.47499,-615.162066,-615.416782,8.515100134,-1.583921171,5.049510652,3.465589481,1.189254888,0.840862636,31
00002806_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(Cc3ccccc3)[C]N21,95.04895782,43.21213531,-0.31751,0.05028,-8.639891614,1.368189192,-3.635851211,10.00808081,0.660437015,1.51414893,14.20306895,2.662091262,1.554662568,2.629140306,13.26858868,15.14821755,-807.20677,-806.89343,-807.153848,8.526420076,-1.440081711,4.983250893,3.543169183,1.259624302,0.793887509,29.2
00002807_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(Cc3ccccn3)[C]N21,106.8003159,29.37566948,-0.32059,0.03364,-8.723702726,0.915391496,-3.904155615,9.639094222,0.790656815,1.26477124,13.38544915,2.57828015,1.552564282,2.571131393,13.2664904,15.09020864,-823.246674,-822.929603,-823.212853,8.627945809,-0.920316759,4.774131284,3.853814525,1.555454334,0.642898977,27.6
00002808_LB-C,CC[C@@H]1C[C@@H](F)C2=NN([C@H](C)C3CCCCC3)[C]N21,-34.35460281,171.6494141,-0.31217,0.06196,-8.494582738,1.686018344,-3.404282197,10.18060108,0.569177457,1.756921303,14.99903229,2.807400138,1.65069415,2.769415585,13.36462027,15.28849283,-850.165065,-849.858145,-850.109163,8.351722888,-1.521171683,4.936447285,3.415275603,1.181427327,0.846433782,32.3
00002809_LB-C,CC[C@@H]1C[C@@H](F)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,16.24507332,16.95942116,-0.2855,0.01804,-7.7688547,0.490893656,-3.638980522,8.259748356,0.801609121,1.247490795,13.32879279,3.533128176,1.662166892,1.848879534,13.37609301,14.36795678,-1000.162297,-999.880369,-1000.148416,7.671655579,-0.377721443,4.024688511,3.646967068,1.652347599,0.605199536,43.2
00002810_LB-C,CC[C@@H]1C[C@@H](F)C2=NN([C@H](C)c3ccccc3)[C]N21,27.19065094,71.45158386,-0.31436,0.04829,-8.554175704,1.314038506,-3.620068599,9.86821421,0.663995348,1.506034647,14.17646514,2.747807172,1.592106091,2.74371877,13.30603221,15.26279602,-846.52698,-846.217488,-846.481449,8.421710609,-1.238962253,4.830336431,3.591374178,1.335100429,0.749007324,29
00002811_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,105.0166473,101.3539047,-0.31057,0.05262,-8.451044498,1.431863868,-3.509590315,9.882908366,0.623157866,1.604729803,14.50005107,2.850938378,1.779682134,1.912729003,13.49360825,14.43180625,-1121.748657,-1121.450062,-1121.70411,8.125187983,-1.212186236,4.668687109,3.456500874,1.279524415,0.781540382,35.2
00002812_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,45.79271698,185.6711121,-0.29601,0.05714,-8.054846514,1.554859396,-3.249993559,9.60970591,0.549572392,1.819596497,15.20452172,3.247136362,1.678132363,1.874933459,13.39205848,14.3940107,-964.479216,-964.19148,-964.429472,7.82969939,-1.353603882,4.591651636,3.238047754,1.141740935,0.875855432,31.3
00002813_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,81.50307465,150.5428467,-0.30916,0.05016,-8.412676424,1.364923824,-3.5238763,9.777600248,0.635007766,1.57478389,14.40186919,2.889306452,1.707877239,1.851209139,13.42180335,14.37028638,-1003.796403,-1003.497227,-1003.754275,8.140997806,-1.146361859,4.643679833,3.497317974,1.316976347,0.75931508,35.4
00002814_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3c(C)cc(C)cc3C)[C]N21,-32.17694473,101.3827667,-0.3104,0.05051,-8.44641856,1.374447814,-3.535985373,9.820866374,0.636562605,1.570937395,14.38925791,2.855564316,1.622194216,1.79405512,13.33612033,14.31313237,-885.849876,-885.546354,-885.804394,8.259258551,-1.237628895,4.748443723,3.510814828,1.29788005,0.770487226,31.7
00002815_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3c(C)cccc3C)[C]N21,26.58233261,71.24811554,-0.3152,0.04719,-8.57703328,1.284105966,-3.646463657,9.861139246,0.674196808,1.483246418,14.10175072,2.724949596,1.591885185,2.611699588,13.3058113,15.13077683,-846.530082,-846.219955,-846.487232,8.438989848,-1.16600849,4.802499169,3.636490679,1.376789875,0.726327247,32.1
00002816_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,111.5480652,-9.07346344,-0.32449,0.01554,-8.829827186,0.422865156,-4.203481015,9.252692342,0.954816825,1.047321302,12.67250897,2.47215569,1.545470406,2.442752124,13.25939652,14.96182937,-2146.711306,-2146.394213,-2146.700218,8.62854446,-0.301720003,4.465132232,4.163412228,1.941040095,0.515187709,37.7
00002817_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,95.43826294,-14.21279144,-0.33344,0.01817,-9.073369216,0.494431138,-4.289469039,9.567800354,0.961534729,1.040004037,12.64851829,2.22861366,1.536556394,2.265908962,13.25048251,14.78498621,-1264.122321,-1263.793395,-1264.105933,8.950536956,-0.445940423,4.69823869,4.252298267,1.924342476,0.519658019,31.2
00002818_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3c(F)cccc3F)[C]N21,106.9608688,-9.085680008,-0.32133,0.03081,-8.743839162,0.838383234,-3.952727964,9.582222396,0.815262771,1.226598388,13.26029409,2.558143714,1.528765792,2.51902768,13.24269191,15.03810493,-966.388157,-966.071833,-966.359015,8.607618894,-0.792994619,4.700306756,3.907312137,1.624052315,0.615743711,34
00002819_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,95.07804871,109.055954,-0.29818,0.03322,-8.113895252,0.903962708,-3.604966272,9.01785796,0.720558135,1.387813074,13.78885909,3.188087624,1.759844333,1.927861152,13.47377045,14.4469384,-1082.430302,-1082.142758,-1082.40524,7.824474802,-0.681972107,4.253223454,3.571251347,1.499314147,0.66697163,36.5
00002820_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,71.63301849,-4.173045158,-0.33573,0.00189,-9.135683322,0.051429546,-4.542126888,9.187112868,1.122818287,0.890616061,12.15872882,2.166299554,1.619771247,1.689057901,13.33369736,14.20813515,-1442.099418,-1441.770318,-1442.102398,8.95527174,0.081089972,4.437090884,4.518180856,2.300376393,0.434711469,34.9
00002821_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3cc(C)cc(C)c3)[C]N21,29.43199539,74.64997101,-0.29908,0.03254,-8.138385512,0.885458956,-3.626463278,9.023844468,0.728693627,1.37231885,13.7380591,3.163597364,1.597219034,1.816447385,13.31114515,14.33552463,-846.531913,-846.239225,-846.505039,7.964450243,-0.731279164,4.347864703,3.61658554,1.504151102,0.664826824,33
00002822_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,110.269165,-8.636257172,-0.32135,0.01273,-8.74438339,0.346401122,-4.198991134,9.090784512,0.969747249,1.031196532,12.61964165,2.557599486,1.54074367,1.688750196,13.25466978,14.20782744,-1687.111253,-1686.784701,-1687.10476,8.885937093,-0.17668362,4.531310357,4.354626736,2.092416158,0.477916401,36.3
00002823_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,106.3863831,-9.48213768,-0.31869,0.01478,-8.672001066,0.402184492,-4.134908287,9.074185558,0.942093725,1.061465514,12.71888276,2.62998181,1.539729804,1.659009701,13.25365592,14.17808695,-1065.641572,-1065.325141,-1065.630877,8.610530513,-0.291025923,4.450778218,4.159752295,1.943877937,0.514435594,31.4
00002824_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3cc(F)cc(F)c3)[C]N21,107.1023712,-8.62262249,-0.32102,0.01613,-8.735403628,0.438919882,-4.148241873,9.17432351,0.937829946,1.066291394,12.73470508,2.566579248,1.5378643,1.683063283,13.25179041,14.20214053,-966.400612,-966.083025,-966.38861,8.641986892,-0.326591223,4.484289057,4.157697834,1.927446142,0.518821241,35.9
00002825_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,101.2017517,11.65039158,-0.34667,-0.04894,-9.433376038,-1.331725916,-5.382550977,8.101650122,1.788021859,0.559277279,11.07238806,1.868606838,1.637177019,2.000701673,13.35110313,14.51977892,-1176.928801,-1176.590512,-1176.977821,9.205317295,1.333902828,3.935707233,5.269610061,3.527801809,0.283462636,38.1
00002826_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3ccc(Br)cc3)[C]N21,111.403862,-4.533049583,-0.30492,0.01953,-8.297300088,0.531438642,-3.882930723,8.82873873,0.853867775,1.171141515,13.07847094,3.004682788,1.532506217,1.666865141,13.24643233,14.18594239,-3341.507286,-3341.206067,-3341.493532,8.196590697,-0.374265596,4.285428146,3.91116255,1.784791621,0.560289497,32.6
00002827_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3ccc(C#N)cc3)[C]N21,121.5020218,-4.047991753,-0.32204,-0.00587,-8.763159256,-0.159730918,-4.461445087,8.603428338,1.15677678,0.864471017,12.07300862,2.53882362,1.561187975,1.67894724,13.27511409,14.19802449,-860.132661,-859.81495,-860.141969,8.645361105,0.253283711,4.196038697,4.449322408,2.358947489,0.423917872,31.4
00002828_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,1.992685914,179.1154633,-0.29682,0.03213,-8.076887748,0.874302282,-3.601292733,8.95119003,0.724446096,1.380364951,13.76443938,3.225095128,1.658578613,1.793726758,13.37250473,14.312804,-925.160732,-924.871444,-925.135016,7.871931483,-0.699768362,4.285849923,3.58608156,1.50028363,0.666540633,32.5
00002829_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,78.05895996,0.645753205,-0.32338,0.00935,-8.799622532,0.25442659,-4.272597971,9.054049122,1.008117649,0.991947717,12.49095889,2.502360344,1.575193351,1.689199083,13.28911947,14.20827633,-1104.99634,-1104.67844,-1104.991265,8.65050406,-0.138097855,4.394300957,4.256203103,2.061222595,0.485148961,31.5
00002830_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3ccc(C)cc3)[C]N21,90.98428345,40.83127975,-0.29701,0.03135,-8.082057914,0.85307739,-3.614490262,8.935135304,0.731076778,1.36784539,13.72339224,3.219924962,1.563924969,1.733126818,13.27785108,14.25220406,-807.211374,-806.919151,-807.185023,7.951796942,-0.717047601,4.334422272,3.61737467,1.509474468,0.662482222,34.2
00002831_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3ccc(Cl)cc3)[C]N21,111.6496582,-4.558976173,-0.30498,0.02085,-8.298932772,0.56735769,-3.865787541,8.866290462,0.842760192,1.186577165,13.12907889,3.003050104,1.532386523,1.6697279,13.24631264,14.18880515,-1227.503846,-1227.202235,-1227.487958,8.207257565,-0.432334723,4.319796144,3.887461421,1.749197855,0.571690616,32.6
00002832_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3ccc(F)cc3)[C]N21,109.5042343,-4.665265083,-0.30544,0.02841,-8.311450016,0.773075874,-3.769187071,9.08452589,0.781921442,1.278900853,13.43177507,2.99053286,1.531314479,1.676443458,13.24524059,14.1955207,-867.145311,-866.842516,-867.120999,8.239475863,-0.661563557,4.45051971,3.788956153,1.612866549,0.620014099,35.7
00002833_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3ccc(O)cc3)[C]N21,112.5669403,3.870848417,-0.28789,0.03531,-7.833889946,0.960834534,-3.436527706,8.79472448,0.671409474,1.489404065,14.12193944,3.46809293,1.536077738,1.709049302,13.25000385,14.22812655,-843.124875,-842.839003,-843.094198,7.778977341,-0.834764118,4.306870729,3.472106611,1.399568861,0.714505751,38.5
00002834_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3ccc(OC)cc3)[C]N21,85.66249847,38.98738098,-0.2838,0.03692,-7.72259532,1.004644888,-3.358975216,8.727240208,0.646407927,1.547010732,14.31081099,3.579387556,1.571908694,1.742572754,13.28583481,14.26165,-882.42538,-882.145354,-882.393922,7.619899496,-0.856016221,4.237957859,3.381941638,1.349415169,0.741061775,38.4
00002835_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,104.8110657,8.364285469,-0.3318,-0.0297,-9.02874252,-0.80817858,-4.91846055,8.22056394,1.471386535,0.679631067,11.46698487,2.273240356,1.587937172,1.66888415,13.30186329,14.1879614,-972.415394,-972.089639,-972.444016,8.864249607,0.778844691,4.042702458,4.821547149,2.875219875,0.347799488,34.3
00002836_LB-C,CC[C@@H]1C[C@@H](F)C2=NN(c3ccccc3)[C]N21,115.395195,1.108758092,-0.30555,0.03007,-8.31444327,0.818246798,-3.748098236,9.132690068,0.769118424,1.300189891,13.50157418,2.987539606,1.529414346,1.712269101,13.24334046,14.23134635,-767.89019,-767.588357,-767.86412,8.213298496,-0.709401198,4.461349847,3.751948649,1.577674824,0.633844177,35.7
00002837_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(C(C)C)[C]N21,-26.41716385,108.0302124,-0.30413,0.04766,-8.275803082,1.296895324,-3.489453879,9.572698406,0.635990389,1.572350804,14.39389197,3.026179794,1.62874546,2.952524267,13.34267157,15.47160151,-786.596034,-786.297326,-786.55121,8.128262871,-1.219723794,4.673993332,3.454269539,1.276422237,0.783439814,32
00002838_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(C)[C]N21,91.24627686,47.30500412,-0.30635,0.04725,-8.33621239,1.28573865,-3.52523687,9.62195104,0.645778332,1.548518973,14.31575597,2.965770486,1.562868029,2.901990249,13.27679414,15.4210675,-707.957499,-707.654004,-707.91267,8.258523843,-1.219859851,4.739191847,3.519331996,1.306730989,0.765268451,30.2
00002839_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(C3CCCCC3)[C]N21,49.80267334,162.0563965,-0.30324,0.04797,-8.251584936,1.305330858,-3.473127039,9.556915794,0.63109332,1.584551712,14.43389436,3.05039794,1.694517933,2.991256246,13.40844405,15.51033349,-903.341073,-903.045133,-903.296275,8.052941716,-1.219016297,4.635979007,3.416962709,1.259241483,0.794128857,31.7
00002840_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(CC)[C]N21,23.41453552,76.33974457,-0.30647,0.04716,-8.339477758,1.283289624,-3.528094067,9.622767382,0.646770687,1.546143045,14.30796615,2.962505118,1.59574145,2.93408659,13.30966757,15.45316384,-747.277312,-746.974985,-747.232931,8.226740928,-1.207669143,4.717205036,3.509535892,1.305523301,0.765976371,27.8
00002841_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccc3)[C]N21,18.03577232,13.50080872,-0.30863,0.04705,-8.398254382,1.28029637,-3.558979006,9.678550752,0.65435063,1.528232654,14.24924442,2.903728494,1.665601569,1.766679191,13.37952768,14.28575644,-939.008066,-938.69028,-938.957768,8.64740196,-1.368678997,5.008040479,3.639361482,1.322368704,0.756218744,33
00002842_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccn3)[C]N21,13.43804073,11.1346159,-0.31324,0.03559,-8.523698936,0.968453726,-3.777622605,9.492152662,0.751696325,1.33032445,13.60037456,2.77828394,1.660537419,2.741539538,13.37446353,15.26061678,-955.04771,-954.741592,-955.004878,8.329899345,-1.165518685,4.747709015,3.58219033,1.351397855,0.739974535,30.7
00002843_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN([C@H](C)C3CCCCC3)[C]N21,82.85383606,113.8154602,-0.3057,0.04726,-8.31852498,1.286010764,-3.516257108,9.604535744,0.643657558,1.553621157,14.33248419,2.983457896,1.743841021,2.939361179,13.45776714,15.45843842,-981.976264,-981.678733,-981.932484,8.096235053,-1.191315092,4.643775073,3.452459981,1.283382564,0.779190888,31
00002844_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN([C@H](C)c3cccc4ccccc34)[C]N21,-68.45336914,-50.85442734,-0.28356,0.01894,-7.716064584,0.515383916,-3.600340334,8.2314485,0.787373603,1.270045118,13.4027403,3.585918292,1.747035844,1.8983005,13.46096196,14.41737775,-1131.9623,-1131.683654,-1131.948409,7.582347764,-0.377993557,3.980170661,3.602177104,1.630040643,0.613481636,33.9
00002845_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN([C@H](C)c3ccccc3)[C]N21,0.30603531,40.02514648,-0.30786,0.0491,-8.377301604,1.33607974,-3.520610932,9.713381344,0.638021967,1.567344155,14.37747697,2.924681272,1.694640714,2.855897046,13.40856683,15.37497429,-978.327874,-978.028625,-978.282142,8.142984239,-1.244431745,4.693707992,3.449276247,1.26738888,0.789023808,34.3
00002846_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,-86.72779846,65.62969971,-0.30624,0.04484,-8.333219136,1.220159176,-3.55652998,9.553378312,0.662012174,1.510546239,14.19125702,2.96876374,1.847124805,2.749662913,13.56105092,15.26874016,-1253.550191,-1253.25592,-1253.510369,8.007525889,-1.083612371,4.54556913,3.461956759,1.318332673,0.758533882,41.6
00002847_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,-53.65830612,44.69574738,-0.29319,0.04615,-7.978110366,1.25580611,-3.361152128,9.233916476,0.611730876,1.634705782,14.59833153,3.32387251,1.766143306,1.937893516,13.48006942,14.45697076,-1096.2794,-1095.995373,-1096.237611,7.728772308,-1.137137195,4.432954751,3.295817557,1.225188839,0.81620071,37.6
00002848_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,-68.1217041,47.83773804,-0.30305,0.04513,-8.24641477,1.228050482,-3.509182144,9.474465252,0.649870942,1.538767061,14.28378295,3.055568106,1.789242849,1.906193511,13.50316896,14.42527076,-1135.598619,-1135.306126,-1135.557483,7.95914402,-1.11936815,4.539256085,3.419887935,1.288276456,0.776230905,30.7
00002849_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(C)cc(C)cc3C)[C]N21,-21.8812561,41.21163177,-0.30371,0.04511,-8.264374294,1.227506254,-3.51843402,9.491880548,0.652103547,1.533498789,14.26651018,3.037608582,1.720625526,1.845353553,13.43455164,14.3644308,-1017.650216,-1017.35458,-1017.608871,8.04466945,-1.125055333,4.584862392,3.459807059,1.305411576,0.766041927,35.2
00002850_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(C)cccc3C)[C]N21,0.070073754,37.40570831,-0.30947,0.04463,-8.421111958,1.214444782,-3.603333588,9.63555674,0.673755202,1.484218597,14.10493815,2.880870918,1.692974725,2.798100483,13.40690084,15.31717773,-978.330508,-978.031368,-978.289825,8.140018196,-1.107041386,4.623529791,3.516488405,1.337256518,0.747799683,38.2
00002851_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,10.40372276,-23.109972,-0.31771,0.01899,-8.645333894,0.516744486,-4.064294704,9.16207838,0.901459841,1.109311757,12.87575339,2.656648982,1.64440248,2.619503323,13.35832859,15.13858057,-2278.51259,-2278.205318,-2278.502696,8.361301301,-0.269229592,4.315265446,4.046035855,1.896801754,0.527203224,37.7
00002852_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,5.054022312,-45.39089966,-0.32556,0.02275,-8.858943384,0.61905935,-4.119942017,9.478002734,0.895437715,1.116772259,12.9002137,2.443039492,1.646186948,1.777174598,13.36011306,14.29625184,-1395.923259,-1395.58119,-1395.886078,9.308176387,-1.011747063,5.159961725,4.148214662,1.667423694,0.599727594,37.1
00002853_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,4.731865883,-27.64307785,-0.31344,0.03509,-8.529141216,0.954848026,-3.787146595,9.483989242,0.756141691,1.322503456,13.57473233,2.77284166,1.639330313,2.726885376,13.35325643,15.24596262,-1098.191121,-1097.885344,-1098.158901,8.320620258,-0.876751308,4.598685783,3.721934475,1.506169033,0.663936104,33.9
00002854_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,-79.81365204,66.40171814,-0.28968,0.04061,-7.882598352,1.105054954,-3.388771699,8.987653306,0.638863852,1.565278731,14.37070519,3.419384524,1.828009761,1.99115055,13.54193588,14.5102278,-1214.23103,-1213.953196,-1214.20052,7.560252108,-0.830219814,4.195235961,3.365016147,1.349546697,0.74098955,35.2
00002855_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-3.086515427,-41.0519104,-0.327,0.00974,-8.8981278,0.265039036,-4.316544382,9.163166836,1.016709383,0.983565232,12.46347574,2.403855076,1.708357573,1.780231939,13.42228369,14.29930918,-1573.900398,-1573.581848,-1573.897609,8.66819147,-0.075892595,4.372042032,4.296149438,2.110787117,0.473756918,41
00002856_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C)cc(C)c3)[C]N21,5.635168076,38.01696396,-0.29155,0.04165,-7.93348367,1.13335481,-3.40006443,9.06683848,0.637512081,1.568597726,14.38158698,3.368499206,1.693177185,1.889705168,13.4071033,14.40878241,-978.332032,-978.04846,-978.297562,7.716391121,-0.937976958,4.327184039,3.389207081,1.327274798,0.753423482,31.4
00002857_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,9.809023857,-17.38879013,-0.3137,0.02031,-8.53621618,0.552663534,-3.991776323,9.088879714,0.876580982,1.140795911,12.97897861,2.765766696,1.64685266,1.776100984,13.36077877,14.29517823,-1818.915083,-1818.609557,-1818.902891,8.313790196,-0.331761389,4.322775793,3.991014404,1.842357404,0.542782849,31.9
00002858_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,4.416887283,-28.93166161,-0.31122,0.02435,-8.468731908,0.66259759,-3.903067159,9.131329498,0.83415746,1.19881443,13.16920048,2.833250968,1.646375625,1.758568864,13.36030174,14.27764611,-1197.444997,-1197.138146,-1197.426985,8.349845301,-0.490131737,4.419988519,3.929856782,1.747037833,0.57239745,35.5
00002859_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,5.310239315,-28.17040443,-0.3126,0.0252,-8.50628364,0.68572728,-3.91027818,9.19201092,0.831715474,1.202334249,13.1807407,2.795699236,1.644692096,1.779267952,13.35861821,14.2983452,-1098.203663,-1097.896437,-1098.184569,8.360049576,-0.519574472,4.439812024,3.920237552,1.730733462,0.577789719,31
00002860_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-1.156135798,-21.55344009,-0.33456,-0.0447,-9.103845984,-1.21634958,-5.160097782,7.887496404,1.687899921,0.592452187,11.18115666,2.198136892,1.721870102,1.747536312,13.43579622,14.26661356,-1308.732631,-1308.404832,-1308.77803,8.919869709,1.235370349,3.84224968,5.077620029,3.355094971,0.298054156,33.2
00002861_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,10.02397346,-14.27585316,-0.29837,0.0286,-8.119065418,0.77824604,-3.670409689,8.897311458,0.757077424,1.320868867,13.56937311,3.182917458,1.644352552,1.764064718,13.35827867,14.28314196,-3473.307963,-3473.015213,-3473.268555,7.96613735,-1.072346851,4.519242101,3.446895249,1.314499931,0.76074557,35.3
00002862_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C#N)cc3)[C]N21,4.797477722,-12.37993145,-0.31427,0.00149,-8.551726678,0.040544986,-4.255590846,8.592271664,1.053857126,0.94889523,12.34980526,2.750256198,1.662700067,1.776506263,13.37662618,14.29558351,-991.935162,-991.627186,-991.938507,8.380458126,0.091022133,4.144717997,4.23574013,2.1643806,0.462025949,32.7
00002863_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-41.92315674,57.37233353,-0.28942,0.04145,-7.875523388,1.12791253,-3.373805429,9.003435918,0.63212329,1.581969871,14.42542944,3.426459488,1.742866473,1.870419641,13.45679259,14.38949689,-1056.960767,-1056.680339,-1056.927496,7.630838479,-0.905350489,4.268094484,3.362743995,1.324718468,0.754877375,30.8
00002864_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-3.079250097,-33.75928879,-0.3147,0.01812,-8.56342758,0.493070568,-4.035178506,9.056498148,0.898949313,1.112409772,12.88591067,2.738555296,1.674467117,1.785464074,13.38839323,14.30454132,-1236.798424,-1236.491061,-1236.786385,8.363777538,-0.327598045,4.345687791,4.018089747,1.857593779,0.53833083,35.3
00002865_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C)cc3)[C]N21,25.3290329,7.222761154,-0.28974,0.04135,-7.884231036,1.12519139,-3.379519823,9.009422426,0.633844973,1.577672841,14.41134102,3.41775184,1.666320475,1.818316326,13.38024659,14.33739357,-939.01221,-938.728997,-938.977357,7.706622228,-0.948398924,4.327510576,3.379111652,1.319279913,0.757989256,35.2
00002866_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,9.978542328,-14.41094112,-0.29815,0.03004,-8.11307891,0.817430456,-3.647824227,8.930509366,0.745009106,1.342265474,13.63952489,3.188903966,1.641008687,1.766612622,13.3549348,14.28568987,-1359.304475,-1359.011636,-1359.281482,7.968559165,-0.62567172,4.297115442,3.671443722,1.568435755,0.637577916,35.3
00002867_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,9.875148773,-14.40543556,-0.29816,0.03735,-8.113351024,1.01634579,-3.548502617,9.129696814,0.689610569,1.450093785,13.99305516,3.188631852,1.64065736,1.772502073,13.35458348,14.29157932,-998.948129,-998.654641,-998.916694,7.986219363,-0.855390359,4.420804861,3.565414502,1.437767666,0.695522666,35.2
00002868_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21,4.486371994,-18.34017944,-0.28012,0.04394,-7.622457368,1.195668916,-3.213394226,8.818126284,0.585493002,1.707962345,14.83851347,3.679525508,1.645232053,1.79380337,13.35915817,14.31288062,-974.925327,-974.648906,-974.884282,7.521802399,-1.116891913,4.319347156,3.202455243,1.18718399,0.842329418,30.8
00002869_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(OC)cc3)[C]N21,30.18200684,14.40033054,-0.27724,0.04409,-7.544088536,1.199750626,-3.172168955,8.743839162,0.575414054,1.737878999,14.93659942,3.75789434,1.673615732,1.816305794,13.38754185,14.33538304,-1014.226062,-1013.954077,-1014.186772,7.401092629,-1.069135906,4.235114267,3.165978362,1.183370548,0.845043847,35.3
00002870_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,1.364409924,-20.1006813,-0.32213,-0.02482,-8.765608282,-0.675386948,-4.720497615,8.090221334,1.377162429,0.726130759,11.61944064,2.536374594,1.684798269,1.76964475,13.39872438,14.288722,-1104.217166,-1103.902751,-1104.241604,8.555672331,0.664992193,3.945340069,4.610332262,2.693704877,0.371235917,35.3
00002871_LB-C,CC[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccccc3)[C]N21,10.40134811,-12.5803833,-0.29802,0.03864,-8.109541428,1.051448496,-3.529046466,9.160989924,0.679739256,1.471152343,14.0620986,3.192441448,1.639084288,1.803079735,13.3530104,14.32215698,-899.692912,-899.400628,-899.660029,7.953456838,-0.894792466,4.424124652,3.529332186,1.407757088,0.710349824,35.2
00002872_LB-C,CC[C@H]1CCC2=CS[C]N21,2.860622168,-175.0411072,-0.30236,0.0536,-8.227638904,1.45853104,-3.384553932,9.686169944,0.591317589,1.6911386,14.78335446,3.074343972,1.367835108,3.010534193,13.08176122,15.52961144,-764.395145,-764.097459,-764.341944,8.10045282,-1.447673691,4.774063256,3.326389565,1.158852213,0.862922803,35.2
00002873_LB-C,CC[C@H]1COC2=NN(C(C)C)[C]N21,-101.9658813,128.0542145,-0.3103,0.08755,-8.44369742,2.38235807,-3.030669675,10.82605549,0.424206152,2.357344408,16.96760382,2.858285456,1.480526515,2.846057694,13.19445263,15.36513494,-591.440859,-591.131299,-591.357084,8.423560984,-2.279635035,5.35159801,3.071962974,0.881695196,1.1341788,26.7
00002874_LB-C,CC[C@H]1COC2=NN(C)[C]N21,-14.26416969,-184.9227905,-0.3121,0.08621,-8.49267794,2.345894794,-3.073391573,10.83857273,0.435746292,2.294913389,16.76291495,2.809304936,1.379699546,2.758778018,13.09362566,15.27785526,-512.802121,-512.488705,-512.718062,8.528488142,-2.287363073,5.407925608,3.120562535,0.900336954,1.110695275,32
00002875_LB-C,CC[C@H]1COC2=NN(C3CCCCC3)[C]N21,-61.63869858,132.7806854,-0.308,0.08666,-8.3811112,2.358139924,-3.011485638,10.73925112,0.422238275,2.368331007,17.00362492,2.920871676,1.564612654,1.701053995,13.27853877,14.22013124,-708.183585,-707.868323,-708.102911,8.578720387,-2.195252484,5.386986435,3.191733952,0.945534738,1.057602603,37.4
00002876_LB-C,CC[C@H]1COC2=NN(CC)[C]N21,-111.0216904,119.6607819,-0.31113,0.08625,-8.466282882,2.34698325,-3.059649816,10.81326613,0.432869074,2.310167346,16.81292719,2.835699994,1.435498486,1.600937051,13.1494246,14.1200143,-552.121192,-551.800973,-552.037748,8.713607297,-2.270628062,5.492117679,3.221489617,0.944808174,1.058415906,26.7
00002877_LB-C,CC[C@H]1COC2=NN(Cc3ccccc3)[C]N21,118.785965,14.97632313,-0.3146,0.0529,-8.56070644,1.43948306,-3.56061169,10.0001895,0.633885768,1.577571307,14.41100813,2.741276436,1.536269501,2.670825391,13.25019562,15.18990264,-743.852441,-743.540859,-743.800981,8.478582435,-1.400298644,4.939440539,3.539141895,1.267909316,0.788699939,28.6
00002878_LB-C,CC[C@H]1COC2=NN(Cc3ccccn3)[C]N21,117.2789764,-32.72372055,-0.31766,0.03683,-8.643973324,1.002195862,-3.820888731,9.646169186,0.756735156,1.321466291,13.57133184,2.658009552,1.526062034,2.651852177,13.23998815,15.17092942,-759.89149,-759.576325,-759.854263,8.576080881,-1.012998788,4.794539834,3.781541047,1.49128521,0.670562541,26.9
00002879_LB-C,CC[C@H]1COC2=NN([C@H](C)C3CCCCC3)[C]N21,-43.24184418,161.8993073,-0.3102,0.08786,-8.44097628,2.390793604,-3.025091338,10.83176988,0.422423007,2.367295304,17.00022923,2.861006596,1.629199474,1.739417148,13.34312559,14.25849439,-786.809018,-786.496511,-786.727874,8.50375298,-2.208041842,5.355897411,3.147855569,0.925054564,1.081017314,26.8
00002880_LB-C,CC[C@H]1COC2=NN([C@H](C)c3cccc4ccccc34)[C]N21,12.99984646,-2.76422143,-0.28506,0.01793,-7.756881684,0.487900402,-3.634490641,8.244782086,0.801083769,1.248308902,13.33147506,3.545101192,1.643283983,1.847077453,13.3572101,14.3661547,-936.807391,-936.52597,-936.793222,7.657859399,-0.385558327,4.021708863,3.636150536,1.643777704,0.608354766,33.7
00002881_LB-C,CC[C@H]1COC2=NN([C@H](C)c3ccccc3)[C]N21,81.24258423,35.85441971,-0.31244,0.05591,-8.501929816,1.521389374,-3.490270221,10.02331919,0.607682245,1.645596869,14.63403949,2.80005306,1.571510533,2.734029176,13.28543665,15.25310642,-783.171068,-782.864346,-783.11744,8.346335031,-1.459292959,4.902813995,3.443521036,1.209288904,0.826932255,40.4
00002882_LB-C,CC[C@H]1COC2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,105.7382507,113.5278091,-0.30767,0.05604,-8.372131438,1.524926856,-3.423602291,9.897058294,0.592148308,1.688766119,14.77557594,2.929851438,1.763965254,1.912026618,13.47789137,14.43110386,-1058.390204,-1058.093908,-1058.345225,8.062628974,-1.223941561,4.643285267,3.419343707,1.259012823,0.794273086,43
00002883_LB-C,CC[C@H]1COC2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,-2.208392859,196.1462708,-0.29293,0.0649,-7.971035402,1.76601986,-3.102507771,9.737055262,0.494274409,2.023167661,15.87195839,3.330947474,1.661867421,1.873583398,13.37579354,14.39266064,-901.122547,-900.837715,-901.061362,7.750677485,-1.664929509,4.707803497,3.042873988,0.983376017,1.016905011,29.6
00002884_LB-C,CC[C@H]1COC2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,46.3253746,182.1671143,-0.30541,0.05452,-8.310633674,1.483565528,-3.413534073,9.794199202,0.594852863,1.681087984,14.7504021,2.991349202,1.689446112,1.837548743,13.40337223,14.35662599,-940.442437,-940.146461,-940.39697,8.053921326,-1.237220724,4.645571025,3.408350301,1.250314731,0.799798623,35.1
00002885_LB-C,CC[C@H]1COC2=NN(c3c(C)cc(C)cc3C)[C]N21,33.95869064,76.35250092,-0.30605,0.05504,-8.32804897,1.497715456,-3.415166757,9.825764426,0.593509241,1.684893731,14.76287978,2.973933906,1.606316401,1.777093508,13.32024252,14.29617075,-822.493618,-822.194314,-822.433441,8.144480866,-1.637500418,4.890990642,3.253490224,1.082111929,0.924118821,34.8
00002886_LB-C,CC[C@H]1COC2=NN(c3c(C)cccc3C)[C]N21,86.89776611,34.28444672,-0.31261,0.05152,-8.506555754,1.401931328,-3.552312213,9.908487082,0.636773402,1.570417352,14.38755288,2.795427122,1.568376205,1.696561319,13.28230232,14.21563856,-783.1739,-782.865511,-783.127192,8.391696435,-1.270990071,4.831343253,3.560353182,1.311862366,0.762275088,35.1
00002887_LB-C,CC[C@H]1COC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,119.4780045,-65.90887451,-0.32361,0.01788,-8.805881154,0.486539832,-4.159670661,9.292420986,0.931020023,1.074090755,12.76027639,2.496101722,1.518544365,1.613047076,13.23247048,14.13212432,-2083.356626,-2083.027506,-2083.342159,8.955815968,-0.393667324,4.674741646,4.281074322,1.96027917,0.510131422,30.1
00002888_LB-C,CC[C@H]1COC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,104.2201385,-74.39026642,-0.3315,0.02184,-9.0205791,0.594296976,-4.213141062,9.614876076,0.923077815,1.083332286,12.79057604,2.281403776,1.507913632,2.268818017,13.22183975,14.78789526,-1200.766628,-1200.438455,-1200.746153,8.930046772,-0.557153415,4.743600094,4.186446679,1.847366499,0.541311105,29.4
00002889_LB-C,CC[C@H]1COC2=NN(c3c(F)cccc3F)[C]N21,118.0557938,-75.55906677,-0.31905,0.03435,-8.68179717,0.93471159,-3.87354279,9.61650876,0.780134148,1.281830826,13.4413814,2.620185706,1.501055539,1.599799675,13.21498165,14.11887692,-903.03473,-902.711953,-903.0018,8.783214058,-0.896071402,4.83964273,3.943571328,1.606704842,0.62239185,34.1
00002890_LB-C,CC[C@H]1COC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,90.96041107,127.624115,-0.28959,0.0462,-7.880149326,1.25716668,-3.311491323,9.137316006,0.600065423,1.666484957,14.70252402,3.42183355,1.742450131,1.912536173,13.45637625,14.43161342,-1019.074033,-1018.79385,-1019.037493,7.624171686,-0.994304556,4.309238121,3.314933565,1.275026377,0.7842975,34.4
00002891_LB-C,CC[C@H]1COC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,82.58052826,-7.820202351,-0.32154,0.0106,-8.749553556,0.28844084,-4.230556358,9.037994396,0.990131566,1.00996679,12.55003696,2.55242932,1.595290581,1.686050447,13.3092167,14.20512769,-1378.744326,-1378.428063,-1378.738763,8.605958998,-0.151377018,4.378668008,4.22729099,2.040573649,0.490058274,33.2
00002892_LB-C,CC[C@H]1COC2=NN(c3cc(C)cc(C)c3)[C]N21,84.84094238,36.94430923,-0.28944,0.04405,-7.876067616,1.19866217,-3.338702723,9.074729786,0.614174534,1.628201667,14.57700688,3.42591526,1.573351776,1.805667072,13.28727789,14.32474432,-783.176308,-782.892504,-783.116023,7.722704166,-1.640439249,4.681571707,3.041132458,0.987754456,1.012397356,36.1
00002893_LB-C,CC[C@H]1COC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,110.69384,-52.55445862,-0.31017,0.02165,-8.440159938,0.58912681,-3.925516564,9.029286748,0.853316587,1.171897999,13.08095118,2.861822938,1.510734044,1.675481854,13.22466016,14.1945591,-1623.758532,-1623.454046,-1623.743398,8.28549034,-0.411817328,4.348653834,3.936836506,1.782009131,0.561164352,32.3
00002894_LB-C,CC[C@H]1COC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,117.1858215,-75.61901855,-0.30868,0.02499,-8.399614952,0.680012886,-3.859801033,9.079627838,0.820411601,1.218900366,13.23505504,2.902367924,1.509084989,1.650162997,13.2230111,14.16924024,-1002.288983,-1001.982294,-1002.268553,8.345437055,-0.555928902,4.450682978,3.894754076,1.704132758,0.586808742,35.8
00002895_LB-C,CC[C@H]1COC2=NN(c3cc(F)cc(F)c3)[C]N21,118.5844803,-75.35708618,-0.30919,0.02614,-8.413492766,0.711305996,-3.851093385,9.124798762,0.812671087,1.230510124,13.27311927,2.88849011,1.507874474,1.676892018,13.22180059,14.19596926,-903.047826,-902.741385,-903.02599,8.338688627,-0.59418813,4.466438379,3.872250248,1.678554669,0.595750629,31.9
00002896_LB-C,CC[C@H]1COC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,98.76916504,-53.36157608,-0.33259,-0.04509,-9.050239526,-1.226962026,-5.138600776,7.8232775,1.687605862,0.59255542,11.18149512,2.25174335,1.609547293,1.646300444,13.32347341,14.16537769,-1113.576566,-1113.24978,-1113.621516,8.89230456,1.22315243,3.834576065,5.057728495,3.335520941,0.299803244,33.8
00002897_LB-C,CC[C@H]1COC2=NN(c3ccc(Br)cc3)[C]N21,110.949585,-51.70587158,-0.29576,0.02992,-8.048043664,0.814165088,-3.616939288,8.862208752,0.738091946,1.354844752,13.68076782,3.253939212,1.505382739,1.659437575,13.21930885,14.17851482,-3278.151666,-3277.859515,-3278.109703,7.949837721,-1.141871978,4.54585485,3.403982872,1.274468694,0.784640693,30.8
00002898_LB-C,CC[C@H]1COC2=NN(c3ccc(C#N)cc3)[C]N21,106.0095596,-52.37879181,-0.31113,0.00147,-8.466282882,0.040000758,-4.213141062,8.50628364,1.043379128,0.958424386,12.38104794,2.835699994,1.531814991,1.675110937,13.24574111,14.19418818,-796.779431,-796.472219,-796.781309,8.359668617,0.051103009,4.154282804,4.205385813,2.128558727,0.469801461,31.1
00002899_LB-C,CC[C@H]1COC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-33.65441132,119.9791946,-0.28699,0.04396,-7.809399686,1.196213144,-3.306593271,9.00561283,0.607041368,1.64733419,14.63973554,3.49258319,1.637547187,1.787355395,13.3514733,14.30643264,-861.805021,-861.524726,-861.74881,7.627219363,-1.529580005,4.578399684,3.048819679,1.015125598,0.985099777,31.6
00002900_LB-C,CC[C@H]1COC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,102.6778793,-10.13154411,-0.31127,0.01866,-8.470092478,0.507764724,-3.981163877,8.977857202,0.882708728,1.13287653,12.95301381,2.831890398,1.554305416,1.684814369,13.26823153,14.20389161,-1041.642502,-1041.33576,-1041.602539,8.346879259,-1.087449178,4.717164218,3.62971504,1.396477912,0.71608723,35.6
00002901_LB-C,CC[C@H]1COC2=NN(c3ccc(C)cc3)[C]N21,118.6350174,14.43831444,-0.28724,0.04344,-7.816202536,1.182063216,-3.31706966,8.998265752,0.611392875,1.63560951,14.60129453,3.48578034,1.537107416,1.724117478,13.25103353,14.24319472,-743.856657,-743.573628,-743.799407,7.701615331,-1.55785265,4.62973399,3.07188134,1.019114164,0.981244335,31.1
00002902_LB-C,CC[C@H]1COC2=NN(c3ccc(Cl)cc3)[C]N21,110.9115143,-51.83488083,-0.29541,0.03146,-8.038519674,0.856070644,-3.591224515,8.894590318,0.724985247,1.379338413,13.76107373,3.263463202,1.5045815,1.662309884,13.21850762,14.18138713,-1164.148187,-1163.85593,-1164.103963,7.95272213,-1.203396954,4.578059542,3.374662588,1.24379636,0.803990133,30.8
00002903_LB-C,CC[C@H]1COC2=NN(c3ccc(F)cc3)[C]N21,107.040535,-51.46750641,-0.29557,0.03837,-8.042873498,1.044101418,-3.49938604,9.086974916,0.673805242,1.484108372,14.10457676,3.259109378,1.499453907,1.667013953,13.21338002,14.1860912,-803.792523,-803.49922,-803.745408,7.981185254,-1.282065111,4.631625183,3.349560072,1.211189618,0.825634554,31.1
00002904_LB-C,CC[C@H]1COC2=NN(c3ccc(O)cc3)[C]N21,106.8794708,-45.2697525,-0.27917,0.0476,-7.596606538,1.29526264,-3.150671949,8.891869178,0.55819162,1.791499484,15.11240172,3.705376338,1.506296007,1.690534933,13.22022212,14.20961218,-779.76945,-779.492066,-779.726991,7.548006978,-1.155368833,4.351687905,3.196319072,1.173849761,0.851897775,35.5
00002905_LB-C,CC[C@H]1COC2=NN(c3ccc(OC)cc3)[C]N21,124.6329117,15.99661446,-0.27585,0.04838,-7.50626469,1.316487532,-3.094888579,8.822752222,0.542820147,1.842230812,15.2787315,3.795718186,1.544262427,1.722043117,13.25818854,14.24112036,-819.069908,-818.797423,-819.02754,7.414698329,-1.152892595,4.283795462,3.130902867,1.144143418,0.874016303,35.4
00002906_LB-C,CC[C@H]1COC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,101.2549438,-53.27085876,-0.31863,-0.02505,-8.670368382,-0.68164557,-4.676006976,7.988722812,1.368494173,0.730730185,11.63452051,2.631614494,1.561051701,1.665274247,13.27497782,14.18435149,-909.06124,-908.747599,-909.084896,8.534610707,0.643712878,3.945448915,4.589161793,2.668949265,0.374679284,35.6
00002907_LB-C,CC[C@H]1COC2=NN(c3ccccc3)[C]N21,111.6218643,-51.31464767,-0.29439,0.04064,-8.010764046,1.105871296,-3.452446375,9.116635342,0.653716285,1.529715602,14.25410647,3.29121883,1.498659504,1.706548424,13.21258562,14.22562567,-704.536892,-704.245564,-704.500472,7.927442739,-0.991039188,4.459240964,3.468201776,1.34870751,0.741450605,31.6
00002908_LB-C,CC[C@H]1COCC2=NN(C(C)C)[C]N21,-87.80251312,128.2338562,-0.30916,0.08185,-8.412676424,2.22725309,-3.092711667,10.63992951,0.449479738,2.224794392,16.53301996,2.889306452,1.512321775,2.868064407,13.22624789,15.38714165,-630.764968,-630.457964,-630.68777,8.354008646,-2.100665657,5.227337151,3.126671494,0.935091266,1.06941433,27.5
00002910_LB-C,CC[C@H]1COCC2=NN(C3CCCCC3)[C]N21,-57.79700089,149.8860016,-0.30525,0.07946,-8.30627985,2.162217844,-3.072031003,10.46849769,0.450751137,2.218519083,16.51244548,2.995703026,1.59632841,2.871903805,13.31025452,15.39098105,-747.507513,-747.208279,-747.433686,8.142576068,-2.008936028,5.075756048,3.06682002,0.926500894,1.079329773,41.8
00002911_LB-C,CC[C@H]1COCC2=NN(CC)[C]N21,-102.4553986,127.61026,-0.31013,0.08041,-8.439071482,2.188068674,-3.125501404,10.62714016,0.459613729,2.175740056,16.37218843,2.862911394,1.470646915,2.839575776,13.18457303,15.35865302,-591.445323,-591.136009,-591.368363,8.41686698,-2.094189344,5.255528162,3.161338818,0.950814344,1.051730032,27.6
00002912_LB-C,CC[C@H]1COCC2=NN(Cc3ccccc3)[C]N21,81.86142731,35.99144745,-0.31216,0.05089,-8.494310624,1.384788146,-3.554761239,9.87909877,0.639548594,1.563602842,14.36521055,2.807672252,1.573535295,2.735881974,13.28746141,15.25495922,-783.174695,-782.868399,-783.125426,8.334742974,-1.340678467,4.837710721,3.497032254,1.263948517,0.791171465,39
00002913_LB-C,CC[C@H]1COCC2=NN(Cc3ccccn3)[C]N21,104.3830948,29.8813839,-0.31571,0.03273,-8.590911094,0.890629122,-3.850140986,9.481540216,0.78170768,1.279250576,13.43292169,2.711071782,1.564453069,2.665922735,13.27837918,15.18499998,-799.215542,-798.904112,-799.182776,8.474446302,-0.891608732,4.683027517,3.791418785,1.534782398,0.651558163,32.8
00002914_LB-C,CC[C@H]1COCC2=NN([C@H](C)C3CCCCC3)[C]N21,-33.87879181,169.4999542,-0.30747,0.08114,-8.366689158,2.207932996,-3.079378081,10.57462215,0.448364453,2.230328458,16.55116417,2.935293718,1.658038187,2.865305727,13.3719643,15.38438297,-826.134545,-825.832693,-826.060201,8.213815513,-2.023004322,5.118409917,3.095405596,0.935987539,1.068390292,32.4
00002915_LB-C,CC[C@H]1COCC2=NN([C@H](C)c3cccc4ccccc34)[C]N21,15.24689579,19.41910172,-0.28757,0.01548,-7.825182298,0.421232472,-3.701974913,8.24641477,0.830944031,1.203450489,13.18440045,3.476800578,1.673153628,1.857994916,13.38707974,14.37707216,-976.131305,-975.847492,-976.119714,7.722949068,-0.315407337,4.019178203,3.703770865,1.706557651,0.58597493,36.9
00002916_LB-C,CC[C@H]1COCC2=NN([C@H](C)c3ccccc3)[C]N21,34.06620789,80.60842896,-0.30991,0.05424,-8.433084974,1.475946336,-3.478569319,9.90903131,0.61057656,1.637796249,14.60846406,2.868897902,1.605573479,2.781759573,13.31949959,15.30083682,-822.494654,-822.191314,-822.44289,8.254306076,-1.40857091,4.831438493,3.422867583,1.212477662,0.824757463,38.1
00002917_LB-C,CC[C@H]1COCC2=NN(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C]N21,104.8824768,99.54797363,-0.30891,0.05714,-8.405873574,1.554859396,-3.425507089,9.96073297,0.589017839,1.69774145,14.80500283,2.896109302,1.786749266,2.581944475,13.50067538,15.10102172,-1097.714649,-1097.414324,-1097.668824,8.172263705,-1.246962405,4.709613055,3.46265065,1.272922996,0.785593475,36.7
00002918_LB-C,CC[C@H]1COCC2=NN(c3c(C)c(C)c(C)c(C)c3C)[C]N21,47.47630692,184.2333679,-0.29528,0.06478,-8.034982192,1.762754492,-3.13611385,9.797736684,0.50191235,1.992379747,15.77101589,3.267000684,1.685866809,1.883479498,13.39979292,14.40255674,-940.447264,-940.16025,-940.391888,7.81005276,-1.506858486,4.658455623,3.151597137,1.066079117,0.938016686,31.2
00002919_LB-C,CC[C@H]1COCC2=NN(c3c(C)cc(C(C)(C)C)cc3C)[C]N21,79.06291962,150.0055847,-0.30788,0.05306,-8.377845832,1.443836884,-3.467004474,9.821682716,0.611917549,1.634207096,14.59669652,2.924137044,1.715682301,2.095595822,13.42960842,14.61467307,-979.766136,-979.461366,-979.722345,8.293218378,-1.191614417,4.742416398,3.55080198,1.329300682,0.752275248,36.4
00002920_LB-C,CC[C@H]1COCC2=NN(c3c(C)cc(C)cc3C)[C]N21,-35.55558395,105.7143707,-0.3084,0.05409,-8.39199576,1.471864626,-3.460065567,9.863860386,0.606864516,1.647814253,14.6413095,2.909987116,1.631866448,1.794442469,13.34579256,14.31351972,-861.817653,-861.515976,-861.77035,8.209053518,-1.287180854,4.748117186,3.460936332,1.261350534,0.792801028,32.5
00002921_LB-C,CC[C@H]1COCC2=NN(c3c(C)cccc3C)[C]N21,34.03494263,76.4597168,-0.31184,0.05068,-8.485602976,1.379073752,-3.553264612,9.864676728,0.639944407,1.562635736,14.36203976,2.8163799,1.60227504,2.703577892,13.31620115,15.22265514,-822.496632,-822.192572,-822.451128,8.273898284,-1.238227546,4.756062915,3.517835369,1.300988434,0.768646342,41
00002922_LB-C,CC[C@H]1COCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,108.8171539,3.240250349,-0.32185,0.01704,-8.75798909,0.463682256,-4.147153417,9.221671346,0.93252518,1.072357102,12.75459236,2.543993786,1.55637928,2.526569413,13.27030539,15.04564666,-2122.679768,-2122.364664,-2122.667761,8.574420986,-0.32672728,4.450574133,4.123846853,1.910552702,0.523408749,32
00002923_LB-C,CC[C@H]1COCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,95.1037674,-11.14020443,-0.33026,0.01983,-8.986836964,0.539602062,-4.223617451,9.526439026,0.936286073,1.068049636,12.74046973,2.315145912,1.547734216,2.336288562,13.26166033,14.85536581,-1240.090391,-1239.764984,-1240.072317,8.85478004,-0.491818844,4.673299442,4.181480598,1.870710427,0.534556276,31.7
00002925_LB-C,CC[C@H]1COCC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,93.19828796,108.3246613,-0.29376,0.03921,-7.993620864,1.066958994,-3.463330935,9.060579858,0.661914654,1.510768788,14.19198668,3.308362012,1.76629403,1.944307243,13.48022014,14.46338449,-1058.397993,-1058.114829,-1058.368151,7.70528887,-0.812042599,4.258665734,3.446623135,1.39471043,0.71699471,37.1
00002926_LB-C,CC[C@H]1COCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,70.44970703,-2.459301949,-0.33196,0.00712,-9.033096344,0.193745168,-4.419675588,9.226841512,1.058516735,0.944718177,12.33611021,2.268886532,1.62744414,1.700957669,13.34137025,14.22003492,-1418.067587,-1417.74223,-1418.065655,8.85341947,-0.052572425,4.452995947,4.400423523,2.174235886,0.459931697,37.1
00002927_LB-C,CC[C@H]1COCC2=NN(c3cc(C)cc(C)c3)[C]N21,34.43808365,77.6414032,-0.29652,0.03999,-8.068724328,1.088183886,-3.490270221,9.156908214,0.665180099,1.503352253,14.16767053,3.233258548,1.606729522,1.825152592,13.32065564,14.34422984,-822.49976,-822.209663,-822.466141,7.893945506,-0.914820057,4.404382781,3.489562725,1.382378487,0.723390887,33.5
00002928_LB-C,CC[C@H]1COCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,109.2800064,4.333953381,-0.31861,0.0183,-8.669824154,0.49796862,-4.085927767,9.167792774,0.910513912,1.098280858,12.83958704,2.632158722,1.550508301,1.70639281,13.26443442,14.22547006,-1663.082171,-1662.756602,-1663.070491,8.859188287,-0.317829152,4.588508719,4.270679567,1.987432637,0.503161708,33.1
00002929_LB-C,CC[C@H]1COCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,105.3627625,-0.469104648,-0.3165,0.02135,-8.6124081,0.58096339,-4.015722355,9.19337149,0.877046362,1.14019058,12.97699395,2.689574776,1.550153122,1.671101304,13.26407924,14.19017855,-1041.611937,-1041.297905,-1041.595082,8.545250365,-0.458648147,4.501949256,4.043301109,1.815689486,0.550754966,36.7
00002930_LB-C,CC[C@H]1COCC2=NN(c3cc(F)cc(F)c3)[C]N21,105.3657837,-0.284523606,-0.31873,0.02194,-8.673089522,0.597018116,-4.038035703,9.270107638,0.879479127,1.13703665,12.96665335,2.628893354,1.547947583,1.694036868,13.2618737,14.21311411,-942.369967,-942.054743,-942.352409,8.577686354,-0.477777761,4.527732057,4.049954296,1.811296428,0.552090748,41.8
00002931_LB-C,CC[C@H]1COCC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,101.8983536,13.28534317,-0.3439,-0.04825,-9.35800046,-1.31295005,-5.335475255,8.04505041,1.769242873,0.565213525,11.09185088,1.943982416,1.645729474,1.659024466,13.35965559,14.17810171,-1152.900052,-1152.5634,-1152.948302,9.160772233,1.31295005,3.923911091,5.236861141,3.494563711,0.286158755,34.8
00002933_LB-C,CC[C@H]1COCC2=NN(c3ccc(C#N)cc3)[C]N21,108.4806747,7.767941475,-0.31968,-0.00215,-8.698940352,-0.05850451,-4.378722431,8.640435842,1.109504803,0.901302994,12.19376743,2.603042524,1.570868355,1.691317378,13.28479447,14.21039462,-836.100878,-835.785654,-836.106505,8.577686354,0.153118548,4.212283903,4.365402451,2.262043466,0.442078154,41.5
00002934_LB-C,CC[C@H]1COCC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,0.63062644,177.4835663,-0.29409,0.04067,-8.002600626,1.106687638,-3.447956494,9.109288264,0.652542967,1.532466137,14.26312449,3.29938225,1.666370033,1.802915903,13.38029615,14.32199315,-901.129014,-900.842426,-901.095651,7.798460703,-0.907853938,4.353157321,3.445303382,1.363391502,0.733465038,32.3
00002935_LB-C,CC[C@H]1COCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,80.29311371,4.445356369,-0.31994,0.01555,-8.706015316,0.42313727,-4.141439023,9.129152586,0.939381669,1.064530034,12.72893022,2.59596756,1.591664162,1.702662208,13.30559028,14.22173945,-1080.966042,-1080.651603,-1080.929862,8.556325405,-0.984508452,4.770416928,3.785908476,1.502290387,0.665650269,32.3
00002936_LB-C,CC[C@H]1COCC2=NN(c3ccc(C)cc3)[C]N21,83.78470612,37.21332169,-0.29465,0.04002,-8.01783901,1.089000228,-3.464419391,9.106839238,0.658966377,1.517528109,14.21414807,3.284143866,1.57359776,1.741888429,13.28752387,14.26096568,-783.178719,-782.888882,-783.144217,7.886870542,-0.938847723,4.412859132,3.47401141,1.36745304,0.731286538,41.5
00002937_LB-C,CC[C@H]1COCC2=NN(c3ccc(Cl)cc3)[C]N21,109.2920303,6.81222105,-0.30309,0.0273,-8.247503226,0.74287122,-3.752316003,8.990374446,0.783052779,1.277053127,13.42571704,3.05447965,1.54705552,1.680538916,13.26098163,14.19961616,-1203.470708,-1203.171156,-1203.43181,8.151229293,-1.058469037,4.604849165,3.546380128,1.365605209,0.732276059,41.5
00002938_LB-C,CC[C@H]1COCC2=NN(c3ccc(F)cc3)[C]N21,109.3673019,6.909694672,-0.30276,0.03614,-8.238523464,0.983419996,-3.627551734,9.22194346,0.713468459,1.401603655,13.83407345,3.063459412,1.542582759,1.689301776,13.25650887,14.20837902,-843.115421,-842.815378,-843.072858,8.16459009,-1.158198818,4.661394454,3.503195636,1.31638502,0.759656168,34.6
00002939_LB-C,CC[C@H]1COCC2=NN(c3ccc(O)cc3)[C]N21,112.3672791,12.7114439,-0.28463,0.04535,-7.745180782,1.23403699,-3.255571896,8.979217772,0.590182165,1.694392103,14.79402152,3.556802094,1.54791039,1.719045586,13.26183651,14.23812283,-819.09292,-818.810366,-819.052603,7.688689916,-1.097082014,4.392885965,3.295803951,1.236353933,0.808829877,34.5
00002940_LB-C,CC[C@H]1COCC2=NN(c3ccc(OC)cc3)[C]N21,83.6272583,34.00394821,-0.2812,0.04592,-7.65184568,1.249547488,-3.201149096,8.901393168,0.575604029,1.737305422,14.93471887,3.650137196,1.581998481,1.747494268,13.2959246,14.26657151,-858.393389,-858.116034,-858.353384,7.547217847,-1.088592057,4.317904952,3.229312895,1.207583526,0.828100068,36.7
00002941_LB-C,CC[C@H]1COCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,105.7708588,12.34069252,-0.32797,-0.02763,-8.924522858,-0.751850982,-4.83818692,8.172671876,1.432093019,0.698278664,11.52812364,2.377460018,1.598034143,1.683503152,13.31196026,14.2025804,-948.384054,-948.0621,-948.410417,8.760819076,0.717374138,4.021722469,4.739096607,2.792216124,0.358138466,34.8
00002942_LB-C,CC[C@H]1COCC2=NN(c3ccccc3)[C]N21,118.3908157,14.24491215,-0.30256,0.03736,-8.233081184,1.016617904,-3.60823164,9.249699088,0.703770763,1.420917226,13.89739571,3.068901692,1.541542642,1.724531302,13.25546876,14.24360855,-743.860837,-743.562051,-743.806806,8.13038536,-1.470259153,4.800322257,3.330063104,1.155059981,0.865755905,32.4
00002943_LB-C,CC[C@H]1COCC2=NS[C]N21,2.39316535,-175.8509216,-0.32432,0.03412,-8.825201248,0.928452968,-3.94837414,9.753654216,0.799170137,1.251298008,13.34127527,2.476781628,1.383984138,1.747042934,13.09791025,14.26612018,-855.651577,-855.290543,-855.616634,9.824240588,-0.95084795,5.387544269,4.436696319,1.826831785,0.547395775,35.3
00002944_LB-C,CC[C@H]1C[C@H](C#N)C2=CS[C]N21,3.270520687,-174.6492767,-0.32014,0.03714,-8.711457596,1.010631396,-3.8504131,9.722088992,0.762474045,1.311520053,13.5387217,2.59052528,1.400755133,1.595641816,13.11468125,14.11471906,-856.629305,-856.290344,-856.5931,9.223603355,-0.985188737,5.104396046,4.119207309,1.662083888,0.601654349,25.6
00002945_LB-C,CC[C@H]1C[C@H](C(C)C)C2=CS[C]N21,-81.03717804,142.7518616,-0.30299,0.05438,-8.244782086,1.479755932,-3.382513077,9.724538018,0.588274461,1.699886816,14.81203671,3.05720079,1.508348023,1.734479636,13.22227414,14.25355688,-882.347641,-882.031716,-882.295552,8.596761545,-1.417414615,5.00708808,3.589673465,1.286751439,0.77715087,25.7
00002946_LB-C,CC[C@H]1C[C@H](C(F)(F)F)C2=CS[C]N21,4.401477814,-175.2797241,-0.31252,0.04138,-8.504106728,1.126007732,-3.689049498,9.63011446,0.706590054,1.415247772,13.87880761,2.797876148,1.427524327,2.746758283,13.14145044,15.26583553,-1101.501528,-1101.194329,-1101.460701,8.359314869,-1.110959828,4.735137348,3.62417752,1.386935767,0.721013924,35.1
00002947_LB-C,CC[C@H]1C[C@H](C)C2=CS[C]N21,-105.890564,138.3821716,-0.30343,0.05436,-8.256755102,1.479211704,-3.388771699,9.735966806,0.589760311,1.695604097,14.79799522,3.045227774,1.419643915,1.680689891,13.13357003,14.19976714,-803.714742,-803.396684,-803.661448,8.654803461,-1.450204352,5.052503906,3.602299555,1.284171405,0.778712247,25.7
00002948_LB-C,CC[C@H]1C[C@H](CCO)C2=CS[C]N21,-87.02729034,136.6567383,-0.30484,0.05179,-8.295123176,1.409278406,-3.442922385,9.704401582,0.610739078,1.637360431,14.60703517,3.0068597,1.481932143,2.950670637,13.19585826,15.46974788,-918.251754,-917.952661,-918.201999,8.13873926,-1.353903207,4.746321234,3.392418027,1.212360005,0.824837504,30.3
00002949_LB-C,CC[C@H]1C[C@H](Cc2ccccc2)C2=CS[C]N21,33.98525238,102.0250092,-0.30263,0.04109,-8.234985982,1.118116426,-3.558434778,9.353102408,0.67691219,1.477296486,14.08224304,3.066996894,1.5634897,1.754471095,13.27741582,14.27354834,-1034.764655,-1034.448755,-1034.724804,8.59608126,-1.084401501,4.840241381,3.755839879,1.457193153,0.686250823,30.2
00002950_LB-C,CC[C@H]1C[C@H](Cl)C2=CS[C]N21,3.01675272,-175.6538239,-0.31237,0.02677,-8.500025018,0.728449178,-3.88578792,9.228474196,0.818084736,1.222367263,13.24642175,2.801957858,1.373741916,2.742271084,13.08766803,15.26134833,-1224.004161,-1223.697592,-1223.9781,8.342171687,-0.709156295,4.525663991,3.816507696,1.609236901,0.621412546,35
00002951_LB-C,CC[C@H]1C[C@H](F)C2=CS[C]N21,3.399130344,-175.3710327,-0.31233,0.0391,-8.498936562,1.06396574,-3.717485411,9.562902302,0.722568178,1.38395245,13.7762015,2.803046314,1.373775253,1.617496052,13.08770137,14.1365733,-863.648347,-863.311577,-863.608417,9.163983178,-1.086551202,5.12526719,4.038715988,1.591256244,0.628434298,28.1
00002952_LB-C,CC[C@H]1C[C@H](c2ccccc2)C2=CS[C]N21,82.73361969,17.3662014,-0.30333,0.04121,-8.254033962,1.121381794,-3.566326084,9.375415756,0.678299612,1.474274764,14.07233589,3.047948914,1.527578895,1.701763824,13.24150501,14.22084107,-995.446809,-995.133628,-995.407992,8.522093463,-1.056264914,4.789179189,3.732914275,1.454805556,0.687377083,30.3
00002953_LB-C,CN1[C]N(C)C(C#N)=C1C#N,11.61885548,-189.922821,-0.34132,-0.02849,-9.287795048,-0.775252786,-5.031523917,8.512542262,1.48699602,0.672496756,11.44359403,2.014187828,1.367892567,1.450417264,13.08181868,13.96949451,-489.280578,-488.929368,-489.307738,9.556915794,0.739061624,4.408927085,5.147988709,3.005469045,0.332726767,26
00002954_LB-C,CN1[C]N(C)C(C#N)=N1,5.220085621,-196.1564636,-0.33512,0.00187,-9.119084368,0.050885318,-4.534099525,9.169969686,1.120944736,0.89210464,12.16360933,2.182898508,1.282206253,2.195266683,12.99613237,14.71434393,-413.077651,-412.739359,-413.07189,9.205398929,-0.156764875,4.681081902,4.524317027,2.186401027,0.457372635,25.3
00002955_LB-C,CN1[C]N(C)C(C(F)(F)F)=C1C(F)(F)F,11.63137627,-179.4760437,-0.3281,0.027,-8.92806034,0.7347078,-4.09667627,9.66276814,0.868423842,1.151511453,13.01411102,2.373922536,1.381195661,2.466926929,13.09512178,14.98600417,-979.001248,-978.673021,-978.975169,8.931516188,-0.709646101,4.820581144,4.110935044,1.752878587,0.570490168,26.4
00002956_LB-C,CN1[C]N(C)C(C(F)(F)F)=N1,5.376207352,-194.5944519,-0.32829,0.04236,-8.933230506,1.152674904,-3.890277801,10.08590541,0.750267862,1.332857305,13.60867888,2.36875237,1.29217226,1.50340534,13.00609837,14.02248259,-657.942459,-657.571791,-657.898134,10.08639522,-1.206145305,5.64627026,4.440124955,1.745817036,0.57279771,25.4
00002957_LB-C,CN1[C]N(C)C(CCO)=C1CCO,-100.411499,133.0626373,-0.28722,0.08697,-7.815658308,2.366575458,-2.724541425,10.18223377,0.36451363,2.743381642,18.23328114,3.486324568,1.508230874,1.795374494,13.22215699,14.31445174,-612.534323,-612.25035,-612.454064,7.727302892,-2.183959753,4.955631322,2.77167157,0.775094311,1.290165578,25.9
00002958_LB-C,CN1[C]N(C)C(CCO)=N1,-8.373088837,-188.477066,-0.30094,0.08042,-8.188998716,2.188340788,-3.000328964,10.3773395,0.433732263,2.305569785,16.79785344,3.11298416,1.361191544,3.062582346,13.07511766,15.58165959,-474.709819,-474.405791,-474.631149,8.273027519,-2.140720838,5.206874179,3.066153341,0.902777366,1.107692813,25.3
00002959_LB-C,CN1[C]N(C)C(Cc2ccccc2)=C1Cc1ccccc1,-20.92872238,-6.286978722,-0.28863,0.04095,-7.854026382,1.11430683,-3.369859776,8.968333212,0.633114016,1.579494333,14.41731304,3.447956494,1.632553769,1.873408041,13.34647988,14.39248529,-845.551853,-845.272004,-845.514044,7.615083079,-1.028835823,4.321959451,3.293123628,1.254600298,0.797066605,25.9
00002960_LB-C,CN1[C]N(C)C(Cc2ccccc2)=N1,102.3564682,-96.0003891,-0.30406,0.05218,-8.273898284,1.419890852,-3.427003716,9.693789136,0.605766966,1.650799822,14.65109811,3.028084592,1.46349219,1.62037297,13.1774183,14.13945022,-591.215973,-590.88786,-591.164771,8.928414088,-1.393278103,5.160846095,3.767567993,1.375217195,0.727157866,25.2
00002961_LB-C,CN1[C]N(C)C(Cl)=C1Cl,6.068955421,-195.6203308,-0.30432,0.07755,-8.280973248,2.11024407,-3.085364589,10.39121732,0.458053872,2.183149324,16.39648075,3.021009628,1.221437532,1.539844258,12.93536365,14.0589215,-1224.019657,-1223.713242,-1223.930046,8.337981131,-2.438440765,5.388210948,2.949770183,0.807424228,1.238506308,25.9
00002962_LB-C,CN1[C]N(C)C(Cl)=N1,5.629090309,-196.453064,-0.31946,0.06833,-8.692953844,1.859354962,-3.416799441,10.55230881,0.553173653,1.807750594,15.16568327,2.609029032,1.199156322,2.573335593,12.91308244,15.09241284,-780.451627,-780.128036,-780.382041,8.805364137,-1.89353248,5.349448309,3.455915829,1.116316443,0.895803342,25.3
00002963_LB-C,CN1[C]N(C)C(F)=C1F,5.659414768,-194.80867,-0.30639,0.09422,-8.337300846,2.563858108,-2.886721369,10.90115895,0.382214419,2.616332486,17.81673262,2.96468203,1.270525483,1.558473137,12.9844516,14.07755038,-503.294938,-502.980206,-503.190488,8.564298345,-2.84223073,5.703264537,2.861033807,0.717616586,1.393501795,25.8
00002964_LB-C,CN1[C]N(C)C(F)=N1,5.500003815,-196.3531342,-0.32116,0.083,-8.739213224,2.2585462,-3.240333512,10.99775942,0.477359109,2.094858948,16.10700835,2.562769652,1.197078727,1.458535605,12.91100484,13.97761285,-420.095718,-419.74029,-420.0088,9.671693479,-2.365160465,6.018426972,3.653266507,1.108791071,0.901883165,25.2
00002965_LB-C,CN1[C]N(C)C(c2ccccc2)=C1c1ccccc1,66.99899292,-48.62802887,-0.27747,0.02129,-7.550347158,0.579330706,-3.485508226,8.129677864,0.747186284,1.338354331,13.62670166,3.751635718,1.575668391,1.813706196,13.28959451,14.33278344,-766.918014,-766.649031,-766.901933,7.319404006,-0.437586523,3.878495265,3.440908741,1.526346193,0.655159363,26.2
00002966_LB-C,CN1[C]N(C)C(c2ccccc2)=N1,120.9589996,-119.4221039,-0.30528,0.02082,-8.307096192,0.566541348,-3.870277422,8.87363754,0.844019561,1.184806663,13.12327405,2.994886684,1.430853213,2.667928148,13.14477933,15.18700539,-551.901004,-551.595742,-551.882617,8.306606387,-0.500336012,4.403471199,3.903135188,1.72982445,0.578093343,25.5
00002967_LB-C,CN1[C]N(C)C=C1,2.152965784,-191.4352417,-0.29608,0.09211,-8.056751312,2.506442054,-2.775154629,10.56319337,0.364543323,2.743158187,18.23254851,3.245231564,1.211739259,3.335701681,12.92566537,15.85477893,-304.806423,-304.507336,-304.712055,8.138575992,-2.567885395,5.353230693,2.785345298,0.724623024,1.380027913,25.8
00002968_LB-C,CN1[C]N(C)CC1,-6.406571865,-188.6872864,-0.28696,0.1035,-7.808583344,2.8163799,-2.496101722,10.62496324,0.293202135,3.41061637,20.42090395,3.493399532,1.304201721,2.000858586,13.01812784,14.51993583,-306.013771,-305.722121,-305.914706,7.93620481,-2.695697341,5.315951076,2.620253735,0.645766819,1.548546581,26.2
00002970_LB-C,CN1[C]N(C)N=N1,5.481735706,-197.1087036,-0.3335,0.04571,-9.0750019,1.243833094,-3.915584403,10.31883499,0.742903691,1.346069499,13.65199692,2.226980976,1.198115027,1.587333381,12.91204114,14.10641063,-336.859383,-336.465263,-336.807604,10.72455697,-1.408979081,6.066768024,4.657788944,1.7880194,0.559278048,24.8
00002971_LB-C,CN1[C]N(C)[C@@H](C#N)[C@@H]1C#N,-2.389416456,-187.2542725,-0.32455,0.0458,-8.83145987,1.24628212,-3.792588875,10.07774199,0.713638551,1.401269591,13.83297818,2.470523006,1.322813495,2.325033927,13.03673961,14.84411117,-490.477426,-490.151558,-490.427378,8.867324495,-1.361876147,5.114600321,3.752724174,1.376738928,0.726354125,26.4
00002972_LB-C,CN1[C]N(C)[C@@H](C(F)(F)F)[C@@H]1C(F)(F)F,9.385855675,-179.342514,-0.31235,0.07688,-8.49948079,2.092012432,-3.203734179,10.59149322,0.484535678,2.063831512,16.00528054,2.802502086,1.396205614,2.290960313,13.11013173,14.81003756,-980.224134,-979.9087,-980.149992,8.583400748,-2.017507619,5.300454183,3.282946564,1.016680625,0.983593053,26.5
00002973_LB-C,CN1[C]N(C)[C@@H](CCO)[C@@H]1CCO,-80.27775574,132.242691,-0.2901,0.08542,-7.89402714,2.324397788,-2.784814676,10.21842493,0.379471045,2.635247174,17.87874709,3.407955736,1.535467686,3.170139427,13.2493938,15.68921667,-613.729353,-613.438948,-613.649404,7.902326617,-2.175524219,5.038925418,2.863401199,0.81357291,1.229146138,26.4
00002974_LB-C,CN1[C]N(C)[C@@H](Cc2ccccc2)[C@@H]1Cc1ccccc1,-13.67373276,20.1846447,-0.28155,0.03932,-7.66136967,1.069952248,-3.295708711,8.731321918,0.621996074,1.60772719,14.50987843,3.640613206,1.653423327,1.880075031,13.36734944,14.39915228,-846.756545,-846.479,-846.72019,7.552388013,-0.989270447,4.27082923,3.281558783,1.260718641,0.793198393,26.4
00002976_LB-C,CN1[C]N(C)[C@@H](F)[C@@H]1F,1.10678947,-191.1131287,-0.31186,0.06457,-8.486147204,1.757040098,-3.364553553,10.2431873,0.552573153,1.809715138,15.1721243,2.815835672,1.278292897,1.813907173,12.99221901,14.33298442,-504.53388,-504.196522,-504.468759,9.179983481,-1.772033579,5.47600853,3.703974951,1.252685269,0.798285112,26.2
00002977_LB-C,CN1[C]N(C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1,47.73297119,-11.12859726,-0.28698,0.03864,-7.809127572,1.051448496,-3.378839538,8.860576068,0.644233317,1.552232667,14.32793184,3.492855304,1.590637114,1.861090905,13.30456323,14.38016815,-768.122862,-767.840964,-768.08611,7.670839237,-1.000073373,4.335456305,3.335382932,1.282999818,0.779423337,26.7
00002978_LB-C,CN1[C]N(C)[C@@H]2CCCC[C@H]21,-82.46058655,129.5190735,-0.28332,0.09292,-7.709533848,2.528483288,-2.59052528,10.23801714,0.327740281,3.051196505,19.24249542,3.592449028,1.456310071,3.337390079,13.17023619,15.85646732,-462.074805,-461.790999,-461.986453,7.722758588,-2.404181613,5.063470101,2.659288488,0.698317075,1.432014246,26.4
00002979_LB-C,CN1[C]N(C)c2ccccc21,121.5359268,-119.1845932,-0.30547,0.03966,-8.312266358,1.079204124,-3.616531117,9.391470482,0.696339159,1.43608181,13.94711493,2.989716518,1.37425923,1.705980016,13.08818534,14.22505726,-458.457862,-458.147618,-458.418381,8.442173582,-1.074333283,4.758253432,3.683920149,1.426076591,0.701224609,25.9
00002980_LB-C,CN1[C]N2C(=C1)CO[C@H]1Cc3ccccc3[C@H]12,82.8347168,-46.34323502,-0.2995,0.0551,-8.1498143,1.49934814,-3.32523308,9.64916244,0.572960353,1.74532146,14.96100058,3.152168576,1.521402101,3.150561619,13.23532822,15.66963886,-726.615817,-726.322177,-726.56366,7.990355496,-1.41926499,4.704810243,3.285545253,1.14720967,0.87168024,31.7
00002981_LB-C,CN1[C]N2C(=C1C#N)CO[C@H]1Cc3ccccc3[C@H]12,83.17461395,-46.58140564,-0.32115,0.0247,-8.73894111,0.67212158,-4.033409765,9.41106269,0.864322918,1.156974991,13.032024,2.563041766,1.542661741,2.59219371,13.25658786,15.11127096,-818.858243,-818.544674,-818.837034,8.532651487,-0.577126583,4.554889035,3.977762452,1.736880306,0.575744912,31.9
00002982_LB-C,CN1[C]N2C(=C1C(F)(F)F)CO[C@H]1Cc3ccccc3[C@H]12,83.47651672,-47.78992844,-0.31555,0.04684,-8.58655727,1.274581976,-3.655987647,9.861139246,0.677723199,1.475528654,14.07644695,2.715425606,1.564731443,1.718583941,13.27865756,14.23766119,-1063.719939,-1063.399523,-1063.676078,8.718967942,-1.193519215,4.956243579,3.762724363,1.428309002,0.700128613,32
00002983_LB-C,CN1[C]N2C(=C1CCO)CO[C@H]1Cc3ccccc3[C@H]12,48.91339493,-7.160585403,-0.29587,0.05426,-8.051036918,1.476490564,-3.287273177,9.527527482,0.567102271,1.763350372,15.0201109,3.250945958,1.604131641,1.816245439,13.31805776,14.33532268,-880.476907,-880.187776,-880.426169,7.867659293,-1.380652013,4.624155653,3.24350364,1.137539115,0.87909065,31.7
00002984_LB-C,CN1[C]N2C(=C1Cc1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-32.67507935,-29.87981224,-0.2911,0.0431,-7.92123854,1.17281134,-3.3742136,9.09404988,0.625976192,1.597504847,14.47636304,3.380744336,1.667763069,1.881664878,13.38168918,14.40074212,-996.988521,-996.706893,-996.947806,7.663492159,-1.107912151,4.385702155,3.277790004,1.224878814,0.816407295,31.9
00002985_LB-C,CN1[C]N2C(=C1Cl)CO[C@H]1Cc3ccccc3[C@H]12,83.65143585,-46.18546295,-0.30116,0.05119,-8.194985224,1.392951566,-3.401016829,9.58793679,0.603201488,1.657820845,14.67411751,3.106997652,1.523412844,1.729617487,13.23733896,14.24869473,-1186.223707,-1185.926688,-1186.175864,8.082302817,-1.30187501,4.692088913,3.390213903,1.224779679,0.816473376,31.8
00002986_LB-C,CN1[C]N2C(=C1F)CO[C@H]1Cc3ccccc3[C@H]12,83.39313507,-46.7077446,-0.29911,0.04545,-8.139201854,1.23675813,-3.451221862,9.375959984,0.635184683,1.574345268,14.4004311,3.162781022,1.5262052,1.749136854,13.24013131,14.2682141,-825.858127,-825.561139,-825.815594,8.081459263,-1.157382476,4.61942087,3.462038394,1.297317367,0.770821409,34.8
00002987_LB-C,CN1[C]N2C(=C1c1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-22.39678764,-46.16794586,-0.28726,0.03025,-7.816746764,0.82314485,-3.496800957,8.639891614,0.707625598,1.41317669,13.87201727,3.485236112,1.636722784,1.838718103,13.3506489,14.35779535,-957.671446,-957.393174,-957.646673,7.572170701,-0.674108012,4.123139356,3.449031344,1.44256793,0.693208257,31.8
00002988_LB-C,CN1[C]N2C(=N1)CC[C@H]2C(C)(C)C,-80.42752075,130.3010406,-0.30486,0.08189,-8.295667404,2.228341546,-3.033662929,10.52400895,0.437243583,2.287054718,16.73714919,3.006315472,1.500365858,2.910008725,13.21429197,15.42908597,-555.542918,-555.240395,-555.463473,8.232074362,-2.161809673,5.196942018,3.035132345,0.886293162,1.128294838,35.4
00002989_LB-C,CN1[C]N2C(=N1)CC[C@H]2C(F)(c1ccccc1)c1ccccc1,-9.719495773,-8.240916252,-0.301,0.03641,-8.1906314,0.990767074,-3.599932163,9.181398474,0.705748237,1.41693588,13.88434231,3.111351476,1.635970345,2.626813574,13.34989646,15.14589082,-998.941848,-998.646949,-998.909843,8.024614649,-0.870900857,4.447757753,3.576856896,1.43824214,0.695293214,41.2
00002990_LB-C,CN1[C]N2C(=N1)CC[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,155.7807617,-8.802192688,-0.33228,-0.00854,-9.041803992,-0.232385356,-4.637094674,8.809418636,1.220435077,0.819379924,11.92517113,2.260178884,1.774059278,2.17995617,13.48798539,14.69903342,-2323.333531,-2323.00957,-2323.348818,8.815432355,0.415980672,4.199725842,4.615706514,2.536444928,0.394252597,51.9
00002991_LB-C,CN1[C]N2C(=N1)CC[C@H]2C(O)(c1ccccc1)c1ccccc1,-9.84200573,-12.3101368,-0.29513,0.03978,-8.030900482,1.082469492,-3.474215495,9.113369974,0.662223378,1.510064478,14.1896775,3.271082394,1.647331921,2.741649557,13.36125804,15.2607268,-974.912342,-974.623013,-974.877897,7.873047151,-0.937296673,4.405171912,3.467875239,1.365004467,0.732598335,45.1
00002992_LB-C,CN1[C]N2C(=N1)CC[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-168.4254303,-12.71329498,-0.30482,0.039,-8.294578948,1.0612446,-3.616667174,9.355823548,0.699044899,1.430523278,13.9288905,3.007403928,1.751909875,2.803313267,13.46583599,15.32239051,-1383.657471,-1383.361588,-1383.625676,8.051390666,-0.865186463,4.458288565,3.593102102,1.447907928,0.690651651,54
00002993_LB-C,CN1[C]N2C(=N1)CC[C@H]2C(c1ccccc1)c1ccccc1,-14.77688408,3.137903452,-0.30016,0.04366,-8.167773824,1.188049724,-3.48986205,9.355823548,0.650885358,1.536368866,14.27592013,3.134209052,1.637869164,1.782451535,13.35179528,14.30152878,-899.688083,-899.373427,-899.648781,8.562230278,-1.069462443,4.815846361,3.746383918,1.457209326,0.686243206,42.2
00002994_LB-C,CN1[C]N2C(=N1)CC[C@H]2C1CCCCC1,-64.64079285,147.4514465,-0.30532,0.08283,-8.308184648,2.253920262,-3.027132193,10.56210491,0.433792762,2.30524824,16.79679921,2.993798228,1.553345385,1.741762792,13.2672715,14.26084004,-632.960981,-632.631171,-632.880829,8.974591834,-2.181048133,5.577819983,3.396771851,1.034280332,0.96685586,29.5
00002995_LB-C,CN1[C]N2C(=N1)CC[C@H]2COc1ccccc1,121.4172897,15.03819942,-0.29982,0.05484,-8.158521948,1.492273176,-3.333124386,9.650795124,0.57558564,1.737360926,14.93490085,3.143460928,1.535309184,1.715993952,13.2492353,14.2350712,-743.853815,-743.555025,-743.798412,8.130494206,-1.507593194,4.8190437,3.311450506,1.137746941,0.878930072,30.8
00002996_LB-C,CN1[C]N2C(=N1)CC[C@H]2Cc1ccccc1,119.2886124,7.465185165,-0.30723,0.04525,-8.360158422,1.23131585,-3.564421286,9.591474272,0.662312109,1.509862173,14.18901422,2.941824454,1.528481461,1.712638064,13.24240758,14.23171531,-668.641607,-668.314372,-668.597365,8.904522479,-1.203886759,5.054204619,3.85031786,1.466595512,0.681851261,25.9
00002997_LB-C,CN1[C]N2C(=N1)CC[C@H]2c1ccccc1,110.8141098,-57.59983063,-0.305,0.04704,-8.299477,1.280024256,-3.509726372,9.579501256,0.642944704,1.555343707,14.33813182,3.002505876,1.484644537,1.711489808,13.19857065,14.23056705,-629.321018,-628.995278,-629.275749,8.863841436,-1.231832867,5.047837151,3.816004285,1.442388915,0.693294291,30.3
00002998_LB-C,CN1[C]N2C(=N1)COC[C@@H]2C(C)(C)C,-80.36501312,131.1544647,-0.30787,0.07897,-8.377573718,2.148884258,-3.11434473,10.52645798,0.460703074,2.170595458,16.35532114,2.924409158,1.513470885,2.802282242,13.227397,15.32135949,-630.756647,-630.451945,-630.681193,8.291368003,-2.053208976,5.172288489,3.119079514,0.940459628,1.063309865,38.1
00002999_LB-C,CN1[C]N2C(=N1)COC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-10.2562294,-9.181574821,-0.30251,0.03593,-8.231720614,0.977705602,-3.627007506,9.209426216,0.714223837,1.400121291,13.82921331,3.070262262,1.649503359,2.235576139,13.36342947,14.75465338,-1074.154482,-1073.858408,-1074.123038,8.056588044,-0.855635262,4.456111653,3.600476391,1.454567485,0.687489587,46
00003000_LB-C,CN1[C]N2C(=N1)COC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,155.520462,-9.563476563,-0.34763,-0.01263,-9.459498982,-0.343679982,-4.901589482,9.115819,1.31779599,0.758842801,11.72669167,1.842483894,1.777807159,1.936758816,13.49173327,14.45583606,-2398.551597,-2398.213057,-2398.569853,9.212147356,0.496771318,4.357688019,4.854459337,2.703931001,0.369831922,40.1
00003001_LB-C,CN1[C]N2C(=N1)COC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-9.965869904,-12.91179562,-0.3079,0.04358,-8.37839006,1.185872812,-3.596258624,9.564262872,0.676114629,1.47903914,14.08795657,2.923592816,1.654247691,1.826648292,13.36817381,14.34572554,-1050.133651,-1049.832916,-1050.094253,8.183420379,-1.072074737,4.627747558,3.555672821,1.365978702,0.732075836,52.4
00003002_LB-C,CN1[C]N2C(=N1)COC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-168.0557556,-13.99149704,-0.30481,0.04027,-8.294306834,1.095803078,-3.599251878,9.390109912,0.689800982,1.4496935,13.99174277,3.007676042,1.759938805,2.483194334,13.47386492,15.00227158,-1458.860773,-1458.565812,-1458.828581,8.026301755,-0.875989389,4.451145572,3.575156183,1.435781141,0.696484981,52.9
00003003_LB-C,CN1[C]N2C(=N1)COC[C@@H]2C(c1ccccc1)c1ccccc1,-9.198854446,-11.60055733,-0.29606,0.04023,-8.056207084,1.094714622,-3.480746231,9.150921706,0.661987651,1.510602198,14.19144049,3.245775792,1.645178215,2.169518387,13.35910433,14.68859563,-974.901895,-974.613226,-974.866127,7.855087627,-0.973297355,4.414192491,3.440895136,1.341101386,0.74565578,54.8
00003004_LB-C,CN1[C]N2C(=N1)COC[C@@H]2C1CCCCC1,-65.62719727,146.6715088,-0.30869,0.0782,-8.399887066,2.12793148,-3.135977793,10.52781855,0.467065265,2.141028406,16.25838141,2.90209581,1.563469605,2.800500045,13.27739572,15.31957729,-708.186916,-707.880435,-708.112681,8.339777083,-2.020038279,5.179907681,3.159869402,0.963798513,1.037561261,31.1
00003005_LB-C,CN1[C]N2C(=N1)COC[C@@H]2COc1ccccc1,125.3198471,16.50801277,-0.30468,0.05109,-8.290769352,1.390230426,-3.450269463,9.680999778,0.614831094,1.626462959,14.57130628,3.011213524,1.550179802,1.743757511,13.26410592,14.26283476,-819.076008,-818.771345,-819.024318,8.290306758,-1.406557266,4.848432012,3.441874746,1.221683808,0.818542403,30.2
00003007_LB-C,CN1[C]N2C(=N1)COC[C@@H]2c1ccccc1,105.8715286,-48.50304031,-0.31149,0.04761,-8.476078986,1.295534754,-3.590272116,9.77161374,0.659566281,1.516147852,14.2096227,2.82590389,1.497928379,2.706701342,13.21185449,15.22577859,-704.539187,-704.229191,-704.493074,8.435425154,-1.254799288,4.845112221,3.590312933,1.330242352,0.751742717,28
00003008_LB-C,CN1[C]N2C(=N1)CO[C@H]1Cc3ccccc3[C@H]12,84.58888245,-45.87491226,-0.31352,0.04776,-8.531318128,1.299616464,-3.615850832,9.830934592,0.664961053,1.503847474,14.16929418,2.770664748,1.514275501,2.723455266,13.22820162,15.24253251,-742.656414,-742.345423,-742.61128,8.462500497,-1.228159328,4.845329913,3.617170585,1.350158119,0.740653992,31
00003009_LB-C,CN1[C]N2C(=N1)C[C@@H]1CCc3ccccc3[C@@H]12,97.26895905,41.42862701,-0.30832,0.05055,-8.389818848,1.37553627,-3.507141289,9.765355118,0.629779454,1.587857454,14.44473271,2.912164028,1.535151194,2.839878042,13.24907731,15.35895529,-706.754486,-706.448892,-706.707564,8.315640572,-1.276813311,4.796226941,3.51941363,1.291251692,0.774442354,28.6
00003010_LB-C,CN1[C]N2C(=N1)OC[C@@H]2C(C)(C)C,-98.1987381,131.2681885,-0.31144,0.08631,-8.474718416,2.348615934,-3.063051241,10.82333435,0.433428489,2.307185673,16.80315136,2.82726446,1.472864614,1.63238638,13.18679073,14.15146363,-591.438194,-591.117136,-591.355527,8.736437661,-2.249484804,5.492961232,3.243476429,0.95760182,1.044275376,31.1
00003011_LB-C,CN1[C]N2C(=N1)OC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-13.58498669,-15.80757618,-0.31014,0.0282,-8.439343596,0.76736148,-3.835991058,9.206705076,0.79913646,1.25135074,13.34144816,2.86263928,1.620414901,1.732869027,13.33434102,14.25194627,-1034.833891,-1034.515751,-1034.810475,8.657034796,-0.637182142,4.647108469,4.009926327,1.730055286,0.57801621,30.3
00003012_LB-C,CN1[C]N2C(=N1)OC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,158.3064117,-8.592193604,-0.32493,-0.01903,-8.841800202,-0.517832942,-4.679816572,8.32396726,1.315519539,0.760155946,11.730997,2.460182674,1.761564692,2.313973206,13.47549081,14.83305045,-2359.219659,-2358.900943,-2359.245315,8.672708562,0.698135678,3.987286442,4.68542212,2.752897336,0.363253648,49.7
00003013_LB-C,CN1[C]N2C(=N1)OC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-13.43630886,-14.87690353,-0.31381,0.03707,-8.539209434,1.008726598,-3.765241418,9.547936032,0.742414009,1.346957342,13.65490783,2.762773442,1.627871965,1.732374007,13.34179808,14.25145125,-1010.812174,-1010.490283,-1010.779304,8.759104757,-0.894438718,4.826771738,3.93233302,1.601820411,0.62428971,43.7
00003014_LB-C,CN1[C]N2C(=N1)OC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-169.197113,-15.38193989,-0.30871,0.0418,-8.400431294,1.13743652,-3.631497387,9.537867814,0.691337599,1.446471306,13.98117835,2.901551582,1.735724533,1.821955214,13.44965065,14.34103246,-1419.550032,-1419.23696,-1419.516285,8.519127421,-0.918303116,4.718715268,3.800412152,1.530409413,0.653419922,41.9
00003015_LB-C,CN1[C]N2C(=N1)OC[C@@H]2C(c1ccccc1)c1ccccc1,-13.48892975,-15.0346365,-0.31355,0.03755,-8.53213447,1.02178807,-3.7551732,9.55392254,0.737986189,1.355038909,13.68140439,2.769848406,1.6175897,1.716666257,13.33151582,14.2357435,-935.585177,-935.268439,-935.550102,8.618884413,-0.954439855,4.786662134,3.832222279,1.534046814,0.651870589,27.3
00003016_LB-C,CN1[C]N2C(=N1)OC[C@@H]2C1CCCCC1,-76.67185974,139.9961395,-0.31106,0.08741,-8.464378084,2.378548474,-3.042914805,10.84292656,0.426975617,2.342054114,16.91747244,2.837604792,1.530345188,1.671856622,13.2442713,14.19093387,-668.856377,-668.536951,-668.772509,8.692028656,-2.282165695,5.487097176,3.204931481,0.935976297,1.068403124,26.1
00003017_LB-C,CN1[C]N2C(=N1)OC[C@@H]2COc1ccccc1,108.0316544,-44.83386612,-0.3105,0.0445,-8.4491397,1.2109073,-3.6191162,9.660047,0.677947119,1.4750413,14.07484909,2.852843176,1.516073647,1.695355525,13.22999976,14.21443277,-779.750965,-779.440601,-779.706297,8.44543895,-1.215478815,4.830458882,3.614980067,1.352674891,0.739275939,27.3
00003018_LB-C,CN1[C]N2C(=N1)OC[C@@H]2Cc1ccccc1,105.5176163,-48.63942719,-0.31313,0.03853,-8.520705682,1.048455242,-3.73612522,9.569160924,0.729355048,1.371074351,13.73397884,2.781277194,1.506085967,1.63567768,13.22001208,14.15475493,-704.535583,-704.213675,-704.497863,8.759567351,-1.026414008,4.89299068,3.866576672,1.527737956,0.654562516,25.5
00003019_LB-C,CN1[C]N2C(=N1)OC[C@@H]2c1ccccc1,103.6501083,-111.4321518,-0.31273,0.03826,-8.509821122,1.041108164,-3.734356479,9.550929286,0.730055573,1.369758737,13.72966541,2.792161754,1.461489766,1.604158439,13.17541588,14.12323569,-665.214824,-664.891918,-665.177845,8.786724328,-1.006250361,4.896487344,3.890236984,1.545387818,0.647086762,26.2
00003020_LB-C,CN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(C)(C)C,-80.35852051,129.854248,-0.31994,0.05536,-8.706015316,1.506423104,-3.599796106,10.21243842,0.634448477,1.576172118,14.40642069,2.59596756,1.518192354,2.540635011,13.23211847,15.05971226,-647.774535,-647.457866,-647.722749,8.617006827,-1.40916956,5.013088194,3.603918633,1.295431979,0.771943272,35.4
00003021_LB-C,CN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-9.7218647,-7.923203945,-0.31065,0.0311,-8.45322141,0.84627454,-3.803473435,9.29949595,0.777806144,1.285667396,13.45396014,2.848761466,1.649171123,2.270909862,13.36309724,14.78998711,-1091.171019,-1090.867481,-1091.144464,8.259693933,-0.722598727,4.49114633,3.768547603,1.581105356,0.632468922,48.3
00003022_LB-C,CN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,156.4811554,-9.599389076,-0.33772,-0.01651,-9.189834008,-0.449260214,-4.819547111,8.740573794,1.328747683,0.75258833,11.70618551,2.112148868,1.779013393,2.123806658,13.49293951,14.6428839,-2415.560041,-2415.232526,-2415.58258,8.912141671,0.613317745,4.149411963,4.762729708,2.733350469,0.365851365,59.7
00003023_LB-C,CN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-15.4822607,2.380227566,-0.31625,0.03262,-8.60560525,0.887635868,-3.858984691,9.493241118,0.784335016,1.274965391,13.41887211,2.696377626,1.661044357,2.328300271,13.37497047,14.84737752,-1067.150848,-1066.841925,-1067.12408,8.406227322,-0.728394755,4.567311039,3.838916284,1.613342961,0.619831012,42.3
00003024_LB-C,CN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-168.598175,-13.53042793,-0.31577,0.03756,-8.592543778,1.022060184,-3.785241797,9.614603962,0.745119379,1.342066827,13.63887359,2.709439098,1.758484725,2.234588931,13.47241084,14.75366618,-1475.886317,-1475.580288,-1475.854738,8.327477531,-0.859308801,4.593393166,3.734084365,1.517765358,0.658863371,55.8
00003025_LB-C,CN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(c1ccccc1)c1ccccc1,-7.772800446,-9.635840416,-0.31191,0.03203,-8.487507774,0.871581142,-3.807963316,9.359088916,0.774679285,1.290856771,13.47097423,2.814475102,1.647968356,2.101655108,13.36189447,14.62073235,-991.91852,-991.613141,-991.891311,8.309790121,-0.740394983,4.525092552,3.784697569,1.582722953,0.631822517,40.2
00003026_LB-C,CN1[C]N2C(=N1)[C@H](C#N)C[C@H]2C1CCCCC1,-63.3640213,146.8681793,-0.31758,0.05613,-8.641796412,1.527375882,-3.557210265,10.16917229,0.622161986,1.607298456,14.50847276,2.660186464,1.567152396,2.584313603,13.28107851,15.10339085,-725.192645,-724.878805,-725.140295,8.540025776,-1.42451679,4.982271283,3.557754493,1.27026574,0.78723685,34.3
00003028_LB-C,CN1[C]N2C(=N1)[C@H](C#N)C[C@H]2Cc1ccccc1,123.6217346,-2.40494895,-0.31321,0.04581,-8.522882594,1.246554234,-3.63816418,9.769436828,0.677430994,1.476165113,14.07853367,2.779100282,1.541903234,2.148765365,13.25582935,14.66784261,-760.869504,-760.560159,-760.825517,8.417710533,-1.196947852,4.807329192,3.610381341,1.355727151,0.737611546,39.8
00003029_LB-C,CN1[C]N2C(=N1)[C@H](C#N)C[C@H]2c1ccccc1,110.1552658,-58.47795486,-0.3231,0.03196,-8.79200334,0.869676344,-3.961163498,9.661679684,0.812012858,1.231507593,13.27638961,2.509979536,1.509915093,2.50504847,13.22384121,15.02412572,-721.552826,-721.231861,-721.522633,8.733907001,-0.8215938,4.777750401,3.9561566,1.637923053,0.610529291,26.2
00003030_LB-C,CN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(C)(C)C,-79.07408142,128.6969452,-0.3151,0.06573,-8.57431214,1.788605322,-3.392853409,10.36291746,0.555415707,1.800453224,15.14175781,2.727670736,1.541542632,1.707131819,13.25546875,14.22620906,-892.647959,-892.303019,-892.586567,9.386300316,-1.670562269,5.528431292,3.857869024,1.346055745,0.742911283,35.3
00003031_LB-C,CN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-10.96727657,-5.705943584,-0.3137,0.02762,-8.53621618,0.751578868,-3.892318656,9.287795048,0.815594253,1.226099861,13.2586596,2.765766696,1.669950242,2.748287066,13.38387636,15.26736431,-1336.046841,-1335.737468,-1336.023542,8.418472452,-0.633998409,4.52623543,3.892237022,1.673521988,0.597542194,29.6
00003032_LB-C,CN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,157.5285492,-17.29548454,-0.33485,-0.013,-9.11173729,-0.3537482,-4.732742745,8.75798909,1.278766944,0.782003323,11.8026267,2.190245586,1.792446006,2.207578781,13.50637212,14.72665603,-2660.436947,-2660.11161,-2660.455894,8.852875242,0.515574396,4.168650423,4.684224819,2.631782463,0.379970615,56.3
00003033_LB-C,CN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-10.66614532,-4.629053116,-0.31081,0.04145,-8.457575234,1.12791253,-3.664831352,9.585487764,0.700589744,1.427368882,13.91854837,2.844407642,1.678336562,2.360691968,13.39226268,14.87976921,-1312.019639,-1311.716452,-1311.982553,8.250142732,-1.00916198,4.629652356,3.620490376,1.415651711,0.706388437,49
00003034_LB-C,CN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-169.8556213,-10.34433079,-0.31433,0.03366,-8.553359362,0.915935724,-3.818711819,9.469295086,0.769991843,1.298715056,13.49673872,2.748623514,1.776675101,2.578143621,13.49060122,15.09722087,-1720.762796,-1720.457915,-1720.73634,8.296238843,-0.719904798,4.508071821,3.788167022,1.591612774,0.628293525,53.7
00003035_LB-C,CN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(c1ccccc1)c1ccccc1,-10.34908485,-4.066583157,-0.30769,0.03496,-8.372675666,0.951310544,-3.710682561,9.32398621,0.738373307,1.354328482,13.67907515,2.92930721,1.670023952,2.154848934,13.38395007,14.67392618,-1236.791167,-1236.489578,-1236.760483,8.206658915,-0.834954598,4.520806756,3.685852159,1.502553291,0.665533799,41.7
00003036_LB-C,CN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C1CCCCC1,-62.71136856,145.6360016,-0.31245,0.06721,-8.50220193,1.828878194,-3.336661868,10.33108012,0.538826158,1.855886143,15.32350243,2.799780946,1.588203949,2.733178543,13.30213006,15.25225579,-970.064719,-969.755457,-970.002124,8.415451987,-1.703297583,5.059374785,3.356077202,1.113107317,0.898385973,34.8
00003037_LB-C,CN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2COc1ccccc1,78.92964935,4.78660965,-0.30669,0.04803,-8.345464266,1.306963542,-3.519250362,9.652427808,0.641554817,1.55871326,14.34917937,2.95651861,1.575551881,1.752377806,13.289478,14.27145505,-1080.961618,-1080.655629,-1080.913811,8.326389075,-1.3008954,4.813642237,3.512746837,1.28171037,0.780207466,29.2
00003038_LB-C,CN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2Cc1ccccc1,76.74492645,1.163994551,-0.31809,0.03959,-8.655674226,1.077299326,-3.78918745,9.732973552,0.737592754,1.355761692,13.68377413,2.64630865,1.569802497,2.621303643,13.28372861,15.14038089,-1005.74566,-1005.429107,-1005.707419,8.613850304,-1.040591147,4.827220726,3.786629578,1.48517795,0.673319988,25.9
00003039_LB-C,CN1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2c1ccccc1,103.6976624,-13.86889172,-0.31829,0.03685,-8.661116506,1.00274009,-3.829188208,9.663856596,0.758635136,1.318156716,13.56048094,2.64086637,1.532735464,2.623333445,13.24666158,15.14241069,-966.425552,-966.109113,-966.390101,8.610748205,-0.964671341,4.787709773,3.823038432,1.526368926,0.655149606,26.2
00003040_LB-C,CN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(C)(C)C,-55.81035995,145.0213318,-0.30139,0.08142,-8.201243846,2.215552188,-2.992845829,10.41679603,0.429936716,2.325923706,16.86458663,3.10073903,1.589521143,3.029501881,13.30344726,15.54857913,-709.401293,-709.102902,-709.324616,8.119636857,-2.086488518,5.103062688,3.01657417,0.891593958,1.121586784,31.2
00003041_LB-C,CN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-31.54523849,12.65426254,-0.29594,0.03628,-8.052941716,0.987229592,-3.532856062,9.040171308,0.690311695,1.448620974,13.98822634,3.24904116,1.701768055,3.195328805,13.41569417,15.71440605,-1152.796677,-1152.506112,-1152.765288,7.906680441,-0.854138635,4.380409538,3.526270903,1.419340632,0.704552507,29.7
00003042_LB-C,CN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,152.5293121,-16.15937614,-0.31571,-0.01242,-8.590911094,-0.337965588,-4.464438341,8.252945506,1.207520981,0.828142961,11.95390198,2.711071782,1.820251724,2.500663531,13.53417784,15.01974078,-2477.184715,-2476.87801,-2477.204258,8.345872437,0.53179239,3.907040023,4.438832414,2.521503885,0.396588721,48.1
00003043_LB-C,CN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-33.51254654,13.17485428,-0.32382,0.04308,-8.811595548,1.172267112,-3.819664218,9.98386266,0.730670845,1.368605312,13.72588375,2.490387328,1.711593963,1.809392568,13.42552008,14.32846981,-1128.780532,-1128.45902,-1128.74401,8.748791637,-0.993814751,4.871303194,3.877488443,1.543212979,0.647998697,32.2
00003044_LB-C,CN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-170.0687408,-6.119008541,-0.30491,0.03981,-8.297027974,1.083285834,-3.60687107,9.380313808,0.693447958,1.442069283,13.9667457,3.004954902,1.802405679,2.80128267,13.51633179,15.32035992,-1537.516318,-1537.22166,-1537.484213,8.018056701,-0.873621997,4.445839349,3.572217352,1.43513247,0.696799788,53.8
00003045_LB-C,CN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(c1ccccc1)c1ccccc1,-27.16404343,13.97797871,-0.29806,0.04079,-8.110629884,1.109953006,-3.500338439,9.22058289,0.66440318,1.505110195,14.17343419,3.191352992,1.700520656,2.422479669,13.41444677,14.94155691,-1053.543739,-1053.25318,-1053.507673,7.906517173,-0.981406352,4.443961762,3.46255541,1.348941621,0.741321926,48.6
00003046_LB-C,CN1[C]N2C(=N1)[C@H](CCO)C[C@H]2C1CCCCC1,-43.81137466,162.8214264,-0.30667,0.07595,-8.344920038,2.06670583,-3.139107104,10.41162587,0.473220683,2.113178979,16.16707315,2.957062838,1.639877657,2.86650789,13.35380377,15.38558514,-786.818681,-786.515973,-786.748249,8.237108471,-1.916553325,5.076830898,3.160277573,0.983620938,1.016651803,31.8
00003047_LB-C,CN1[C]N2C(=N1)[C@H](CCO)C[C@H]2COc1ccccc1,36.66347885,83.02181244,-0.30647,0.04921,-8.339477758,1.339072994,-3.500202382,9.678550752,0.632915869,1.579988825,14.4189343,2.962505118,1.618846931,1.780978737,13.33277305,14.30005598,-897.716649,-897.410816,-897.66724,8.322144096,-1.344488063,4.833316079,3.488828017,1.259168729,0.794174742,25.9
00003048_LB-C,CN1[C]N2C(=N1)[C@H](CCO)C[C@H]2Cc1ccccc1,32.79205322,83.98098755,-0.31238,0.0547,-8.500297132,1.48846358,-3.505916776,9.988760712,0.615264135,1.625318206,14.56755304,2.801685744,1.606111926,2.729065794,13.32003804,15.24814304,-822.494387,-822.187406,-822.441476,8.353382783,-1.439782385,4.896582584,3.456800199,1.220184426,0.819548241,37.2
00003049_LB-C,CN1[C]N2C(=N1)[C@H](CCO)C[C@H]2c1ccccc1,74.37726593,38.26625443,-0.30524,0.04735,-8.306007736,1.28845979,-3.508773973,9.594467526,0.641593437,1.558619434,14.34887175,2.99597514,1.57434476,2.862948181,13.28827088,15.38202543,-783.178796,-782.877004,-783.133958,8.212182829,-1.220104753,4.716143791,3.496039038,1.295792653,0.771728407,30.1
00003050_LB-C,CN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(C)(C)C,10.49872303,176.030014,-0.30459,0.05358,-8.288320326,1.457986812,-3.415166757,9.746307138,0.598347857,1.671268625,14.71820795,3.01366255,1.65604837,2.931678404,13.36997448,15.45075565,-825.910346,-825.610085,-825.859256,8.170522175,-1.390230426,4.780376301,3.390145875,1.202111333,0.831869705,31.2
00003051_LB-C,CN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-92.419487,-47.92401886,-0.30355,0.03405,-8.26002047,0.92654817,-3.66673615,9.18656864,0.731772358,1.366545195,13.71912937,3.041962406,1.750521096,3.000130537,13.46444721,15.51920778,-1269.31278,-1269.015284,-1269.283528,8.095282654,-0.795987873,4.445635264,3.649647391,1.498090294,0.667516507,29.3
00003052_LB-C,CN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-123.1108856,-78.51824188,-0.3282,-0.00542,-8.93078148,-0.147485788,-4.539133634,8.783295692,1.172893118,0.852592606,12.03406358,2.371201396,1.856764441,2.280976032,13.57069056,14.80005328,-2593.713287,-2593.395744,-2593.726723,8.64078959,0.36561237,4.13758861,4.50320098,2.450560094,0.408069976,50.6
00003053_LB-C,CN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-78.92362976,-53.04482269,-0.30416,0.04271,-8.276619424,1.162198894,-3.557210265,9.438818318,0.670303445,1.491861645,14.12999696,3.025363452,1.75713706,2.550073151,13.47106318,15.0691504,-1245.286112,-1244.990191,-1245.248472,8.052424699,-1.024237096,4.538330898,3.514093802,1.360506266,0.735020503,41.3
00003054_LB-C,CN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-183.3055115,29.67803955,-0.29782,0.037,-8.104099148,1.0068218,-3.548638674,9.110920948,0.691084716,1.447000601,13.98291372,3.197883728,1.840291726,3.058151408,13.55421784,15.57722865,-1654.019661,-1653.730817,-1653.991106,7.859849622,-0.777021527,4.318435574,3.541414047,1.452101489,0.6886571,40.8
00003055_LB-C,CN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-92.22705078,-46.95883942,-0.3077,0.04174,-8.37294778,1.135803836,-3.618571972,9.508751616,0.68852693,1.452376017,14.00053777,2.929035096,1.75069929,2.835046148,13.4646254,15.35412339,-1170.063685,-1169.762173,-1170.026369,8.204563637,-1.015420602,4.60999212,3.594571517,1.401406343,0.713568913,26.6
00003056_LB-C,CN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C1CCCCC1,52.45093918,155.901825,-0.30533,0.04413,-8.308456762,1.200839082,-3.55380884,9.509295844,0.664063748,1.505879524,14.17595654,2.993526114,1.696164129,2.950096004,13.41009024,15.46917325,-903.340091,-903.039136,-903.298212,8.189406887,-1.139586221,4.664496554,3.524910333,1.331868586,0.750824827,29.6
00003057_LB-C,CN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2COc1ccccc1,28.79745674,14.21480751,-0.30424,0.04409,-8.278796336,1.199750626,-3.539522855,9.478546962,0.660872499,1.513151177,14.19979768,3.02318654,1.677029486,1.835622613,13.3909556,14.35469986,-1014.22712,-1013.923469,-1014.184874,8.262768821,-1.149572804,4.706170813,3.556598009,1.343915244,0.744094543,25.8
00003058_LB-C,CN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2Cc1ccccc1,24.78658676,33.84318924,-0.30705,0.04478,-8.35526037,1.218526492,-3.568366939,9.573786862,0.66500554,1.50374687,14.16896434,2.946722506,1.667807306,1.805588848,13.38173342,14.32466609,-939.010974,-938.686763,-938.968181,8.822235205,-1.16445744,4.993346323,3.828888883,1.467992517,0.681202382,25.7
00003059_LB-C,CN1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2c1ccccc1,7.639847279,-7.700591564,-0.30509,0.04253,-8.301926026,1.157300842,-3.572312592,9.459226868,0.674548641,1.482472782,14.09921425,3.00005685,1.640519649,1.729509302,13.35444576,14.24858655,-899.689651,-899.365437,-899.649401,8.82231684,-1.09525885,4.958787845,3.863528995,1.50509124,0.664411548,30.1
00003061_LB-C,CN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-9.844168663,-7.666342258,-0.31091,0.0307,-8.460296374,0.83538998,-3.812453197,9.295686354,0.781803453,1.279093865,13.43240789,2.841686502,1.638417968,2.713867274,13.35234408,15.23294452,-1458.543166,-1458.237777,-1458.517106,8.310062235,-0.709129084,4.509595659,3.800466575,1.60142364,0.624444385,34.4
00003062_LB-C,CN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,156.5765686,-9.36425972,-0.32428,-0.02046,-8.824112792,-0.556745244,-4.690429018,8.267367548,1.330539875,0.751574619,11.70286191,2.477870084,1.773369141,1.830269871,13.48729526,14.34934712,-2782.929213,-2782.58073,-2782.955469,9.482710306,0.714462518,4.384123894,5.098586412,2.964740965,0.337297596,42.7
00003063_LB-C,CN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-10.71672153,-12.16445446,-0.31455,0.0347,-8.55934587,0.94423558,-3.807555145,9.50358145,0.762737514,1.31106702,13.53723637,2.742637006,1.647324275,1.898501858,13.36125039,14.4175791,-1434.525812,-1434.218283,-1434.489523,8.368294631,-0.987474495,4.677884563,3.690410068,1.455692877,0.686958091,46.2
00003064_LB-C,CN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-168.7303619,-13.97433567,-0.31163,0.0351,-8.479888582,0.95512014,-3.762384221,9.435008722,0.750160145,1.333048691,13.60930637,2.822094294,1.751156844,1.835741698,13.46508296,14.35481894,-1843.262061,-1842.949814,-1843.227107,8.496678016,-0.951147276,4.723912646,3.77276537,1.506564537,0.663761807,55.9
00003065_LB-C,CN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(c1ccccc1)c1ccccc1,-7.770334244,-9.593597412,-0.30621,0.03598,-8.332402794,0.979066172,-3.676668311,9.311468966,0.72587311,1.377651254,13.75554214,2.969580082,1.636216297,2.250078132,13.35014241,14.76915538,-1359.2925,-1358.99297,-1359.261255,8.150630642,-0.850220193,4.500425418,3.650205224,1.480304298,0.675536781,40.6
00003066_LB-C,CN1[C]N2C(=N1)[C@H](Cl)C[C@H]2C1CCCCC1,-63.81306839,146.4151611,-0.31295,0.05082,-8.51580763,1.382883348,-3.566462141,9.898690978,0.64249163,1.55644051,14.34172784,2.786175246,1.55534468,2.71382624,13.26927079,15.23290349,-1092.575349,-1092.265352,-1092.527839,8.435452366,-1.292813614,4.86413299,3.571319376,1.311058118,0.762742693,30.2
00003067_LB-C,CN1[C]N2C(=N1)[C@H](Cl)C[C@H]2COc1ccccc1,127.0101852,9.985386848,-0.30193,0.03314,-8.215938002,0.901785796,-3.657076103,9.117723798,0.733418006,1.363478932,13.70907619,3.086044874,1.545166883,1.726582833,13.259093,14.24566008,-1203.460465,-1203.159411,-1203.406802,8.192100816,-1.460245358,4.826173087,3.365927729,1.173752917,0.851968064,35.9
00003068_LB-C,CN1[C]N2C(=N1)[C@H](Cl)C[C@H]2Cc1ccccc1,118.2152939,7.75227356,-0.31665,0.04038,-8.61648981,1.098796332,-3.758846739,9.715286142,0.727149391,1.375233222,13.74761428,2.685493066,1.532522365,2.646366491,13.24644848,15.16544374,-1128.246825,-1127.93218,-1128.207898,8.561930953,-1.059258168,4.81059456,3.751336393,1.46265961,0.683686069,25.9
00003069_LB-C,CN1[C]N2C(=N1)[C@H](Cl)C[C@H]2c1ccccc1,110.8138046,-58.76895905,-0.31669,0.03475,-8.617578266,0.94559615,-3.835991058,9.563174416,0.76934848,1.2998011,13.50029947,2.68440461,1.485891767,2.648475977,13.19981788,15.16755322,-1088.926777,-1088.612387,-1088.892413,8.554992046,-0.93509255,4.745042298,3.809949748,1.529566669,0.653779937,26.3
00003070_LB-C,CN1[C]N2C(=N1)[C@H](F)C[C@H]2C(C)(C)C,-80.5830307,129.7956848,-0.31412,0.05626,-8.547644968,1.530913364,-3.508365802,10.07855833,0.610634487,1.637640881,14.60795467,2.754337908,1.503852497,1.688408164,13.21777861,14.20748541,-654.792816,-654.44591,-654.739606,9.439797928,-1.447918594,5.443858261,3.995939667,1.466564067,0.681865881,35.2
00003071_LB-C,CN1[C]N2C(=N1)[C@H](F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-10.51226807,-6.510320187,-0.31221,0.0291,-8.495671194,0.79185174,-3.851909727,9.287522934,0.798771031,1.251923218,13.34332511,2.806311682,1.64220574,2.774993121,13.35613185,15.29407037,-1098.190259,-1097.881806,-1098.161156,8.393437964,-0.791933374,4.592685669,3.800752295,1.572687426,0.63585426,29.8
00003072_LB-C,CN1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,156.6618652,-9.461784363,-0.33398,-0.00893,-9.088063372,-0.242997802,-4.665530587,8.84506557,1.23047,0.812697587,11.90326215,2.213919504,1.768446644,2.185971351,13.48237276,14.7050486,-2422.579483,-2422.255009,-2422.593938,8.829391804,0.393340787,4.218025508,4.611366295,2.520693517,0.396716218,60.2
00003073_LB-C,CN1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-10.69467449,-12.03841782,-0.31389,0.0407,-8.541386346,1.10750398,-3.716941183,9.648890326,0.715919204,1.396805666,13.81834257,2.76059653,1.645723515,1.872404565,13.35964963,14.39148181,-1074.168097,-1073.860607,-1074.131347,8.367233386,-1.00001895,4.683626168,3.683607218,1.448553071,0.690344054,46.5
00003074_LB-C,CN1[C]N2C(=N1)[C@H](F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-168.5753326,-13.65396023,-0.3135,0.03818,-8.5307739,1.038931252,-3.745921324,9.569705152,0.733143098,1.363990199,13.71075245,2.771208976,1.751583399,2.469206807,13.46550951,14.98828405,-1482.904613,-1482.599731,-1482.87235,8.296266055,-0.877921398,4.587093726,3.709172328,1.499637917,0.666827631,42.3
00003075_LB-C,CN1[C]N2C(=N1)[C@H](F)C[C@H]2C(c1ccccc1)c1ccccc1,-7.693767071,-9.445745468,-0.30582,0.03626,-8.321790348,0.986685364,-3.667552492,9.308475712,0.722510414,1.384063095,13.77656426,2.980192528,1.636390017,2.191272121,13.35031613,14.71034937,-998.934839,-998.634931,-998.903036,8.160916551,-0.865404154,4.513160353,3.647756198,1.474147188,0.678358313,40.9
00003076_LB-C,CN1[C]N2C(=N1)[C@H](F)C[C@H]2C1CCCCC1,-63.64941025,146.34729,-0.31273,0.0628,-8.509821122,1.70887592,-3.400472601,10.21869704,0.565787099,1.767449279,15.03354974,2.792161754,1.552532796,2.736341772,13.26645891,15.25541902,-732.208338,-731.897234,-732.148915,8.465575386,-1.616983022,5.041279204,3.424296182,1.162979064,0.859860707,30.5
00003077_LB-C,CN1[C]N2C(=N1)[C@H](F)C[C@H]2COc1ccccc1,127.5934219,9.816998482,-0.30477,0.05095,-8.293218378,1.38642083,-3.453398774,9.679639208,0.616033451,1.623288473,14.56089828,3.008764498,1.537751021,1.711813524,13.25167714,14.23089077,-843.101381,-842.797144,-843.049869,8.278714702,-1.401713637,4.840214169,3.438500532,1.221359789,0.818759557,31.4
00003078_LB-C,CN1[C]N2C(=N1)[C@H](F)C[C@H]2Cc1ccccc1,118.1769714,7.762726307,-0.31665,0.04082,-8.61648981,1.110769348,-3.752860231,9.727259158,0.723942875,1.38132446,13.76758526,2.685493066,1.532210091,2.642407864,13.24613621,15.16148511,-767.88938,-767.573583,-767.849638,8.593278486,-1.081435459,4.837356972,3.755921514,1.458125428,0.685812057,26.1
00003079_LB-C,CN1[C]N2C(=N1)[C@H](F)C[C@H]2c1ccccc1,111.6271286,-59.73222733,-0.31396,0.04125,-8.543291144,1.12247025,-3.710410447,9.665761394,0.712160435,1.404177978,13.84251373,2.758691732,1.489171124,2.61724876,13.20309724,15.13632601,-728.570624,-728.258363,-728.531132,8.497058975,-1.074632609,4.785845792,3.711213183,1.4389414,0.694955333,30.3
00003080_LB-C,CN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(C)(C)C,-26.42185783,130.5993805,-0.30674,0.04707,-8.346824836,1.280840598,-3.532992119,9.627665434,0.6482378,1.542643765,14.29649327,2.95515804,1.628243442,2.86239629,13.34216956,15.38147354,-786.592817,-786.291772,-786.548699,8.191855913,-1.200512545,4.696184229,3.495671684,1.301026528,0.768623836,35.3
00003081_LB-C,CN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-86.08522797,-114.4200821,-0.30816,0.03956,-8.385465024,1.076482984,-3.65449102,9.461948008,0.705737582,1.416957274,13.88441245,2.916517852,1.730506901,1.810185965,13.44443302,14.32926321,-1229.995583,-1229.67593,-1229.958741,8.698205644,-1.002522399,4.850364021,3.847841623,1.526265357,0.655194063,41.7
00003082_LB-C,CN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,158.6573334,-36.93869019,-0.33326,-0.00704,-9.068471164,-0.191568256,-4.63001971,8.876902908,1.207464064,0.828181997,11.95402997,2.233511712,1.840886084,2.198718772,13.5548122,14.71779602,-2554.384173,-2554.061739,-2554.398673,8.773880548,0.3945653,4.189657624,4.584222924,2.507973408,0.398728311,50.9
00003083_LB-C,CN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-92.56863403,-72.55769348,-0.30349,0.04162,-8.258387786,1.132538468,-3.562924659,9.390926254,0.675888181,1.479534675,14.08958125,3.04359509,1.736746627,2.6805643,13.45067274,15.19964155,-1205.968772,-1205.674291,-1205.933333,8.013240283,-0.964344805,4.488792544,3.524447739,1.383638445,0.722732159,42.2
00003084_LB-C,CN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-188.6530304,11.80247402,-0.30564,0.03928,-8.316892296,1.068863792,-3.624014252,9.385756088,0.69964951,1.429287072,13.92483743,2.98509058,1.82262669,2.72791445,13.5365528,15.2469917,-1614.699625,-1614.4063,-1614.668274,7.981783905,-0.853104601,4.417444253,3.564339652,1.437994056,0.695413167,61
00003085_LB-C,CN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-91.1876297,-66.93601227,-0.30112,0.04199,-8.193896768,1.142606686,-3.525645041,9.336503454,0.665676022,1.502232268,14.1639985,3.108086108,1.728083862,1.810985927,13.44200998,14.33006317,-1130.738705,-1130.421787,-1130.702729,8.623782465,-0.978957326,4.801369896,3.822412569,1.52152804,0.657234027,41.6
00003086_LB-C,CN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C1CCCCC1,26.08085632,157.6320648,-0.30599,0.04789,-8.326416286,1.303153946,-3.51163117,9.629570232,0.640296149,1.561777314,14.3592253,2.97556659,1.667484116,1.761945129,13.38141023,14.28102237,-864.018635,-863.698566,-863.973859,8.709525587,-1.218417646,4.963971617,3.74555397,1.413099795,0.707664104,34.8
00003087_LB-C,CN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2COc1ccccc1,21.42091751,-18.46280861,-0.30565,0.04769,-8.31716441,1.297711666,-3.509726372,9.614876076,0.640579198,1.561087222,14.35696274,2.984818466,1.648694834,1.797642377,13.36262095,14.31671962,-974.909012,-974.604614,-974.864414,8.283095737,-1.213574017,4.748334877,3.53476086,1.315675354,0.760065921,25.9
00003088_LB-C,CN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2Cc1ccccc1,7.654267311,-7.713700294,-0.30813,0.04462,-8.384648682,1.214172668,-3.585238007,9.59882135,0.669557808,1.493523021,14.13544401,2.917334194,1.641244169,2.857806731,13.35517028,15.37688398,-899.691538,-899.38724,-899.648724,8.280374597,-1.16502888,4.722701738,3.557672859,1.340020699,0.746257129,25.7
00003089_LB-C,CN1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2c1ccccc1,51.85055923,-20.56340408,-0.30836,0.04305,-8.390907304,1.17145077,-3.609728267,9.562358074,0.681324526,1.467729345,14.05087582,2.911075572,1.609481129,2.849445492,13.32340724,15.36852274,-860.371846,-860.067521,-860.330954,8.281109305,-1.112728569,4.696918937,3.584190368,1.367536971,0.731241656,26.2
00003090_LB-C,CN1[C]N2C=CC=CC2=N1,11.71426392,-189.9078217,-0.29929,0.00757,-8.144099906,0.205990298,-3.969054804,8.350090204,0.943306938,1.060100334,12.71440683,3.15788297,1.322989767,1.703637989,13.03691588,14.22271523,-435.153904,-434.852276,-435.145172,8.207720159,-0.237609945,4.222665052,3.985055107,1.880407753,0.531799552,24.9
00003091_LB-C,CN1[C]N2CCCC2=N1,-3.202274799,-188.1533508,-0.30629,0.08255,-8.334579706,2.24630107,-3.044139318,10.58088078,0.437902306,2.283614372,16.72586953,2.96740317,1.289666614,1.593191336,13.00359273,14.11226858,-398.269828,-397.934022,-398.186682,9.137751388,-2.262519064,5.700135226,3.437616162,1.036572327,0.964718017,24.2
00003092_LB-C,CN1[C]N2CCOC2=N1,2.722448111,-191.9540558,-0.31354,0.08675,-8.531862356,2.36058895,-3.085636703,10.89245131,0.437052854,2.288052785,16.74042149,2.77012052,1.248471374,2.761828718,12.96239749,15.28090596,-434.163036,-433.84466,-434.076059,8.663456686,-2.366765938,5.515111312,3.148345374,0.898629061,1.112806211,23.9
00003094_LB-C,CN1[C]N2CC[C@@H](C#N)C2=N1,-2.318900585,-187.110672,-0.32256,0.05313,-8.777309184,1.445741682,-3.665783751,10.22305087,0.657238758,1.521517086,14.22722649,2.524673692,1.324759035,2.539270512,13.03868515,15.05834776,-490.500856,-490.175899,-490.448369,8.84253491,-1.428244752,5.135389831,3.707145079,1.338060507,0.747350359,24.2
00003095_LB-C,CN1[C]N2CC[C@@H](C(F)(F)F)C2=N1,-3.283492088,-185.5695801,-0.3182,0.06575,-8.65866748,1.78914955,-3.434758965,10.44781703,0.564594935,1.771181317,15.04578575,2.643315396,1.361757385,2.651678095,13.0756835,15.17075534,-735.373548,-735.05269,-735.30895,8.730995381,-1.757802017,5.244398699,3.486596682,1.158984768,0.862824109,24.2
00003096_LB-C,CN1[C]N2CC[C@@H](CCO)C2=N1,-113.4696503,120.7366562,-0.30775,0.07679,-8.37430835,2.089563406,-3.142372472,10.46387176,0.471838005,2.119371456,16.18737605,2.927674526,1.428534967,1.61024348,13.14246108,14.12932073,-552.128674,-551.798394,-552.054473,8.987381192,-2.019113091,5.503247142,3.48413405,1.102911587,0.906690991,24.1
00003097_LB-C,CN1[C]N2CC[C@@H](Cc3ccccc3)C2=N1,119.2950821,7.47763586,-0.30636,0.04252,-8.336484504,1.157028728,-3.589727888,9.493513232,0.678681643,1.473444892,14.06961504,2.965498372,1.528261214,1.649088004,13.24218733,14.16816525,-668.638209,-668.312087,-668.596899,8.874236191,-1.124102934,4.999169562,3.875066628,1.501863578,0.665839437,24.3
00003098_LB-C,CN1[C]N2CC[C@@H](Cl)C2=N1,-2.272737503,-188.0410919,-0.31668,0.04673,-8.617306152,1.271588722,-3.672858715,9.888894874,0.682072735,1.466119299,14.04559706,2.684676724,1.302415372,2.678032641,13.01634149,15.19710989,-857.874971,-857.556175,-857.828154,8.674885474,-1.273956114,4.974420794,3.70046468,1.376385253,0.726540769,24.2
00003099_LB-C,CN1[C]N2CC[C@@H](F)C2=N1,-2.245314837,-187.9587708,-0.31636,0.05467,-8.608598504,1.487647238,-3.560475633,10.09624574,0.627806962,1.592846306,14.46108936,2.693384372,1.299483869,2.695296542,13.01340998,15.21437379,-497.519537,-497.199631,-497.464502,8.705090128,-1.497579399,5.101334764,3.603755365,1.27290732,0.78560315,24.2
00003100_LB-C,CN1[C]N2CC[C@@H](c3ccccc3)C2=N1,110.7136383,-57.68500519,-0.30826,0.04567,-8.388186164,1.242744638,-3.572720763,9.630930802,0.662673936,1.509037771,14.1863113,2.913796712,1.478743322,1.648276811,13.19266944,14.16735406,-629.319405,-628.993326,-629.275516,8.873066101,-1.194281135,5.033673618,3.839392483,1.464232264,0.682951759,24.2
00003101_LB-C,CN1[C]OC(C#N)=N1,11.43003178,-198.5986023,-0.36242,-0.02105,-9.861955588,-0.57279997,-5.217377779,9.289155618,1.465204805,0.682498444,11.47638597,1.440027288,1.224540488,1.593470956,12.9384666,14.1125482,-393.611412,-393.240905,-393.624497,10.08201418,0.356061169,4.862976505,5.219037674,2.800584603,0.357068306,22.5
00003102_LB-C,CN1[C]OC(C(F)(F)F)=N1,12.07822704,-198.2030945,-0.35699,0.0211,-9.714197686,0.57416054,-4.570018573,10.28835823,1.014985545,0.985235706,12.46895262,1.58778519,1.224893787,1.730356948,12.9388199,14.24943419,-638.47873,-638.111387,-638.450452,9.99591731,-0.769483969,5.38270064,4.613216671,1.976867141,0.505850889,22.4
00003103_LB-C,CN1[C]OC(CCO)=N1,2.987718582,-190.330658,-0.3385,0.05858,-9.2110589,1.594043812,-3.808507544,10.80510271,0.671198141,1.489873017,14.12347696,2.090923976,1.288272426,2.168289657,13.00219854,14.6873669,-455.255291,-454.909045,-455.193986,9.421838404,-1.668194877,5.545016641,3.876821764,1.355248141,0.737872254,22.4
00003104_LB-C,CN1[C]OC(Cc2ccccc2)=N1,123.1631393,-118.8036652,-0.32892,0.04049,-8.950373688,1.101789586,-3.924292051,10.05216327,0.766007658,1.305469977,13.51888568,2.351609188,1.417515219,1.561489095,13.13144133,14.08056634,-571.760698,-571.428382,-571.714622,9.042783602,-1.253792466,5.148288034,3.894495568,1.473023229,0.67887592,22.4
00003105_LB-C,CN1[C]OC(Cl)=N1,11.11957169,-198.7809143,-0.34655,0.04661,-9.43011067,1.268323354,-4.080893658,10.69843402,0.778323865,1.284812203,13.45115626,1.871872206,1.110934459,1.239082728,12.82486057,13.75815997,-760.989957,-760.613281,-760.937028,10.24988131,-1.440272191,5.845076748,4.404804558,1.659713296,0.602513701,22.5
00003106_LB-C,CN1[C]OC(F)=N1,11.38349533,-198.710907,-0.35154,0.05803,-9.565895556,1.579077542,-3.993409007,11.1449731,0.715448811,1.397724037,13.82135358,1.73608732,1.13176296,1.22787467,12.84568908,13.74695192,-400.636398,-400.246126,-400.571176,10.6198475,-1.774781931,6.197314716,4.422532785,1.578005728,0.633711261,22.4
00003107_LB-C,CN1[C]OC(c2ccccc2)=N1,62.63428497,-167.8610535,-0.32328,0.00308,-8.796901392,0.083811112,-4.35654514,8.880712504,1.068578988,0.935822257,12.30694368,2.505081484,1.380653086,1.514215387,13.0945792,14.03329263,-532.446878,-532.123394,-532.445111,8.802452518,-0.048082544,4.425267531,4.377184987,2.164812441,0.461933783,22.4
00003108_LB-C,CN1[C]OC=N1,11.05364418,-198.820755,-0.33924,0.05657,-9.231195336,1.539348898,-3.845923219,10.77054423,0.686647076,1.45635223,14.01357435,2.07078754,1.105578036,2.14114464,12.81950415,14.66022189,-301.385703,-301.033609,-301.318861,9.580970672,-1.818864399,5.699917535,3.881053136,1.321297488,0.756831833,22.4
00003109_LB-C,CN1[C]SC(C#N)=C1C#N,11.36190224,-196.8928986,-0.35268,-0.0498,-9.596916552,-1.35512772,-5.476022136,8.241788832,1.819193566,0.549694116,11.04096832,1.705066324,1.336042353,1.332864403,13.04996847,13.85194165,-792.794937,-792.421559,-792.843019,10.16013811,1.308378535,4.425879787,5.734258322,3.714709853,0.269200029,24.6
00003110_LB-C,CN1[C]SC(C(F)(F)F)=C1C(F)(F)F,12.70761204,-179.3645782,-0.33988,-0.00099,-9.248610632,-0.026939286,-4.637774959,9.221671346,1.16621791,0.857472683,12.0500636,2.053372244,1.331866258,1.438409677,13.04579237,13.95748692,-1282.518775,-1282.141893,-1282.519109,10.25548685,0.009088608,5.123199124,5.132287731,2.570696231,0.388999676,24.7
00003111_LB-C,CN1[C]SC(CCO)=C1CCO,-110.508049,123.4940643,-0.30412,0.05524,-8.275530968,1.503157736,-3.386186616,9.778688704,0.58628821,1.70564576,14.83091822,3.026451908,1.434878279,1.684036264,13.14880439,14.20311351,-916.04861,-915.736228,-915.995827,8.500351555,-1.436299326,4.968325441,3.532026114,1.255474165,0.79651181,24.5
00003112_LB-C,CN1[C]SC(Cc2ccccc2)=C1Cc1ccccc1,21.93644905,-34.59594727,-0.30182,0.04096,-8.212944748,1.114578944,-3.549182902,9.327523692,0.675243488,1.480947269,14.09421264,3.089038128,1.594963125,1.756047373,13.30888924,14.27512462,-1149.070469,-1148.769869,-1149.031175,8.17974684,-1.069244752,4.624495796,3.555251044,1.366614929,0.731735018,24.4
00003113_LB-C,CN1[C]SC(Cl)=C1Cl,10.91505718,-197.7351074,-0.32481,0.0321,-8.838534834,0.87348594,-3.982524447,9.712020774,0.816539695,1.224680203,13.25400505,2.463448042,1.155506338,1.368904023,12.86943245,13.88798127,-1527.538022,-1527.207776,-1527.505859,8.986456004,-0.875200258,4.930828131,4.055627873,1.667885901,0.599561396,24.7
00003114_LB-C,CN1[C]SC(F)=C1F,11.30553722,-197.6228027,-0.32904,0.0369,-8.953639056,1.00410066,-3.974769198,9.957739716,0.793291983,1.260569905,13.37167448,2.34834382,1.1681398,1.373972493,12.88206592,13.89304974,-806.814383,-806.473615,-806.774029,9.272774355,-1.098088836,5.185431595,4.08734276,1.610894921,0.620772955,24.5
00003115_LB-C,CN1[C]SC(c2ccccc2)=C1c1ccccc1,84.56499481,-40.40059662,-0.29599,0.01285,-8.054302286,0.34966649,-3.852317898,8.403968776,0.882937192,1.132583392,12.95205272,3.24768059,1.531426074,1.70549672,13.24535219,14.22457397,-1070.438189,-1070.14934,-1070.430749,7.859985679,-0.202452816,4.031219247,3.828766431,1.818240523,0.549982242,24.6
00003116_LB-C,CN1[C]SC=C1,10.40976048,-196.9407654,-0.3098,0.05244,-8.43009172,1.426965816,-3.501562952,9.857057536,0.62193728,1.607879174,14.51037673,2.871891156,1.12679286,1.534554183,12.84071897,14.05363143,-608.328724,-607.988124,-608.271401,9.26820284,-1.559839082,5.414020961,3.854181879,1.37187481,0.728929486,24.4
00003117_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(C#N)=C2C#N)cc1,63.91175842,-63.32015228,-0.30738,-0.02594,-8.364240132,-0.705863716,-4.535051924,7.658376416,1.342758232,0.744735706,11.68043958,2.937742744,1.650522007,1.694891075,13.36444812,14.21396832,-1101.813113,-1101.507278,-1101.846195,8.322198519,0.900207535,3.710995492,4.611203027,2.864890755,0.349053449,34.7
00003118_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(C#N)=N2)cc1,74.63964081,-70.63954163,-0.29445,-0.00282,-8.01239673,-0.076736148,-4.044566439,7.935660582,1.030696658,0.970217563,12.41971353,3.289586146,1.611068945,1.739921946,13.32499506,14.25899919,-1025.6117,-1025.321845,-1025.620907,7.887360347,0.25053536,3.818412494,4.068947853,2.167960725,0.461262969,34.5
00003119_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(C(C)C)=C2C(C)C)cc1,-48.09310913,51.60052872,-0.27911,0.04916,-7.594973854,1.337712424,-3.128630715,8.932686278,0.547893984,1.825170614,15.22279725,3.707009022,1.756184886,1.955404033,13.470111,14.47448128,-1153.247517,-1152.979588,-1153.204443,7.290723191,-1.172103844,4.231413517,3.059309674,1.105939616,0.904208499,32.8
00003120_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(C(C)C)=N2)cc1,35.22881317,11.40648842,-0.27677,0.03691,-7.531299178,1.004372774,-3.263463202,8.535671952,0.623863718,1.602914181,14.4940983,3.770683698,1.675096997,1.818325869,13.38902311,14.33740311,-1051.337336,-1051.066002,-1051.305089,7.383378008,-0.877486016,4.130432012,3.252945996,1.280938365,0.780677687,32.8
00003121_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(C(F)(F)F)=C2C(F)(F)F)cc1,10.71218777,-59.43215561,-0.30405,0.02055,-8.27362617,0.55919427,-3.85721595,8.83282044,0.842206348,1.187357472,13.13163723,3.028356706,1.662898225,1.782082514,13.37682434,14.30115976,-1591.532163,-1591.232425,-1591.520325,8.156290613,-0.322128553,4.239209583,3.91708103,1.809715171,0.552573143,34.1
00003122_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(C(F)(F)F)=N2)cc1,73.04425049,-69.96044922,-0.29181,0.02832,-7.940558634,0.770626848,-3.584965893,8.711185482,0.737671152,1.355617605,13.68330173,3.361424242,1.617697022,1.762069728,13.33162314,14.28114697,-1270.475247,-1270.187737,-1270.453284,7.823549614,-0.597643978,4.210596796,3.612952818,1.550068636,0.645132723,33.8
00003123_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(C)=C2C)cc1,27.01850319,-22.04428673,-0.27951,0.05072,-7.605858414,1.380162208,-3.112848103,8.986020622,0.539160977,1.854733638,15.31972378,3.696124462,1.65136303,1.762541035,13.36528915,14.28161828,-995.984826,-995.703902,-995.938107,7.644335334,-1.271289397,4.457812365,3.186522968,1.138891433,0.878046819,34.2
00003124_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(C)=N2)cc1,69.04463196,-58.08633423,-0.27822,0.04088,-7.570755708,1.112402032,-3.229176838,8.68315774,0.600448786,1.66542097,14.69903559,3.731227168,1.613074059,1.770838409,13.32700017,14.28991566,-972.70564,-972.432109,-972.669202,7.443161453,-0.991528993,4.217345223,3.22581623,1.233701511,0.810568838,34.3
00003125_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(CCO)=C2CCO)cc1,6.687462807,30.17914391,-0.28829,0.04388,-7.844774506,1.194036232,-3.325369137,9.038810738,0.611699936,1.634788466,14.59860262,3.45720837,1.725197648,2.018515315,13.43912376,14.53759256,-1225.065181,-1224.787426,-1225.020333,7.558102407,-1.220376867,4.389239637,3.16886277,1.143898726,0.874203264,32.9
00003126_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(CCO)=N2)cc1,28.13995743,-24.76779938,-0.28479,0.03808,-7.749534606,1.036210112,-3.356662247,8.785744718,0.641219487,1.559528399,14.35185192,3.55244827,1.656553714,1.789073193,13.37047983,14.30815044,-1087.24892,-1086.969141,-1087.215791,7.613178281,-0.901486471,4.257332376,3.355845905,1.32262421,0.756072657,34
00003127_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(Cc3ccccc3)=C2Cc2ccccc2)cc1,-121.5940323,-9.227490425,-0.2843,0.04855,-7.73620102,1.32111347,-3.207543775,9.05731449,0.567957372,1.76069552,15.01140659,3.565781856,1.812335788,3.638206518,13.5262619,16.15728376,-1458.089965,-1457.815779,-1458.043635,7.46098492,-1.260704162,4.360844541,3.100140379,1.101950583,0.90748171,31.1
00003128_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(Cc3ccccc3)=N2)cc1,-29.61937904,-44.00098801,-0.27811,0.04025,-7.567762454,1.09525885,-3.236251802,8.663021304,0.604484588,1.654301896,14.66258015,3.734220422,1.709777481,1.838967495,13.4237036,14.35804474,-1203.751899,-1203.479708,-1203.717443,7.406698177,-0.937595998,4.172147088,3.234551089,1.253829327,0.797556716,34
00003129_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(Cl)=C2Cl)cc1,73.8078537,-71.47049713,-0.29398,0.04629,-7.999607372,1.259615706,-3.369995833,9.259223078,0.61327348,1.630593908,14.58485017,3.302375504,1.594219793,1.783238061,13.30814591,14.30231531,-1836.549998,-1836.262367,-1836.507908,7.826842193,-1.145327826,4.48608501,3.340757184,1.243919647,0.803910448,33.9
00003130_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(Cl)=N2)cc1,74.83164215,-71.1741333,-0.28514,0.03909,-7.759058596,1.063693626,-3.347682485,8.822752222,0.63511803,1.574510489,14.40097281,3.54292428,1.582695334,1.736337017,13.29662145,14.25541426,-1392.984852,-1392.704269,-1392.948464,7.635056246,-0.990168423,4.312612335,3.322443911,1.279808233,0.781367063,34
00003131_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(F)=C2F)cc1,73.21379089,-70.18527985,-0.29293,0.04343,-7.971035402,1.181791102,-3.39462215,9.152826504,0.629502785,1.588555324,14.44702077,3.330947474,1.592911832,1.711714868,13.30683795,14.23079211,-1115.827198,-1115.53659,-1115.783513,7.907850531,-1.188730009,4.54829027,3.359560261,1.240756908,0.805959647,34.8
00003132_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(F)=N2)cc1,74.74694824,-70.94960022,-0.28561,0.03533,-7.771847954,0.961378762,-3.405234596,8.733226716,0.663879631,1.506297157,14.17732581,3.530134922,1.585130698,1.737155504,13.29905681,14.25623275,-1032.629649,-1032.347683,-1032.599929,7.672689612,-0.808722808,4.24070621,3.431983402,1.388743937,0.720075151,34.4
00003133_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(c3ccccc3)=C2c2ccccc2)cc1,-78.86357117,-63.63550568,-0.27855,0.02262,-7.57973547,0.615521868,-3.482106801,8.195257338,0.739761259,1.351787469,13.67074409,3.722247406,1.775345461,3.309093972,13.48927158,15.82817122,-1379.455731,-1379.181405,-1379.442558,7.464794516,-0.358455772,3.911625144,3.553169372,1.613780989,0.619662771,34.1
00003134_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C(c3ccccc3)=N2)cc1,-28.72217178,-44.12469101,-0.2774,0.01811,-7.54844236,0.492798454,-3.527821953,8.041240814,0.773856176,1.292229785,13.47547585,3.753540516,1.687987615,1.813717487,13.40191373,14.33279473,-1164.437929,-1164.166815,-1164.427858,7.3773915,-0.274046009,3.825718754,3.551672745,1.648628676,0.606564725,34.2
00003135_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)C=C2)cc1,68.84567261,-57.98245621,-0.28169,0.04578,-7.665179266,1.245737892,-3.209720687,8.910917158,0.578072195,1.729887734,14.91039894,3.63680361,1.592194184,1.716036321,13.3061203,14.23511357,-917.343225,-917.063036,-917.3021,7.624334955,-1.119068825,4.37170189,3.252633065,1.210011812,0.826438213,35.1
00003136_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)CC2)cc1,28.7726841,-25.07992172,-0.2558,0.04125,-6.96067612,1.12247025,-2.919102935,8.08314637,0.527094374,1.897193463,15.45893428,4.341306756,1.613612305,1.912394722,13.32753842,14.43147197,-918.556865,-918.306298,-918.523019,6.818278864,-0.920997044,3.869637954,2.94864091,1.123423343,0.890136391,37.3
00003137_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)N=C2)cc1,74.91791534,-70.85292053,-0.28222,0.03781,-7.679601308,1.028863034,-3.325369137,8.708464342,0.634904127,1.575040952,14.402712,3.622381568,1.584545685,1.742486184,13.2984718,14.26156343,-933.38084,-933.102191,-933.347399,7.582429399,-0.909976427,4.246202913,3.336226486,1.310630626,0.762991479,34.8
00003138_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)N=N2)cc1,75.64219666,-71.22251129,-0.29036,0.02038,-7.901102104,0.554568332,-3.673266886,8.455670436,0.797860425,1.253352051,13.34800974,3.400880772,1.578669213,1.683482385,13.29259533,14.20255963,-949.393888,-949.104106,-949.379086,7.885373915,-0.402783143,4.144078529,3.741295386,1.688830348,0.592125788,34.7
00003139_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)[C@@H](C#N)[C@@H]2C#N)cc1,39.05762482,-34.82476044,-0.27975,0.01982,-7.61238915,0.539329948,-3.536529601,8.151719098,0.767141352,1.303540733,13.51256038,3.689593726,1.646848593,1.796364005,13.36077471,14.31544125,-1103.014617,-1102.739958,-1103.004294,7.473855913,-0.280903282,3.877379597,3.596476315,1.667961772,0.599534124,37.7
00003140_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)[C@@H](C(C)C)[C@@H]2C(C)C)cc1,-55.64645386,28.12417221,-0.2555,0.04835,-6.9525127,1.31567119,-2.818420755,8.26818389,0.480365196,2.081749486,16.06402714,4.349470176,1.769479216,1.990852511,13.48340533,14.50992976,-1154.462463,-1154.215833,-1154.422617,6.711147582,-1.084265444,3.897706513,2.813441069,1.015398494,0.984835024,37.7
00003141_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc1,-7.999905586,-44.6713028,-0.27585,0.03769,-7.50626469,1.025597666,-3.240333512,8.531862356,0.615326457,1.625153589,14.56701333,3.795718186,1.675723928,1.820724379,13.38965004,14.33980163,-1592.759909,-1592.488987,-1592.730852,7.372166911,-0.79068165,4.08142428,3.29074263,1.326618641,0.753796132,36.9
00003142_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)[C@@H](C)[C@@H]2C)cc1,16.8061676,20.65176582,-0.25446,0.04227,-6.924212844,1.150225878,-2.886993483,8.074438722,0.516118312,1.937540243,15.59121687,4.377770032,1.672281356,1.95100724,13.38620747,14.47008449,-997.196579,-996.948816,-997.162545,6.741978098,-0.926112788,3.834045443,2.907932655,1.102761098,0.906814723,37.5
00003143_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)[C@@H](CCO)[C@@H]2CCO)cc1,-11.88483238,40.66470718,-0.25764,0.04018,-7.010745096,1.093354052,-2.958695522,8.104099148,0.540089591,1.851544663,15.30926827,4.29123778,1.741327503,1.974184991,13.45525362,14.49326224,-1226.274156,-1226.024033,-1226.243105,6.806197002,-0.844941181,3.825569092,2.98062791,1.16115309,0.861212883,37.5
00003144_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc1,-133.4001923,-0.737447202,-0.25565,0.04026,-6.95659441,1.095530964,-2.930531723,8.052125374,0.533276358,1.875200327,15.38682669,4.345388466,1.823679408,2.039816974,13.53760552,14.55889422,-1459.304693,-1459.058631,-1459.265569,6.695691507,-1.064618814,3.88015516,2.815536347,1.02151133,0.978941663,37.3
00003145_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)[C@@H](Cl)[C@@H]2Cl)cc1,68.79580688,-57.99340057,-0.27524,0.0145,-7.489665736,0.3945653,-3.547550218,7.884231036,0.798119214,1.252945654,13.34667731,3.81231714,1.626804981,1.783370837,13.3407311,14.30244808,-1837.777754,-1837.507255,-1837.773483,7.360656489,-0.116219889,3.738438189,3.6222183,1.754805717,0.569863655,37.1
00003146_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)[C@@H](F)[C@@H]2F)cc1,68.56503296,-57.37367249,-0.27546,0.03074,-7.495652244,0.836478436,-3.329586904,8.33213068,0.665264947,1.503160514,14.16704189,3.806330632,1.621367152,1.774300511,13.33529327,14.29337776,-1117.072162,-1116.800001,-1117.050974,7.405881835,-0.576555143,3.991218489,3.414663346,1.460697504,0.684604442,36.5
00003147_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1,-117.5649719,-38.77920532,-0.2563,0.03214,-6.97428182,0.874574396,-3.049853712,7.848856216,0.592545424,1.687634331,14.77186522,4.327701056,1.786035524,1.999791537,13.49996164,14.51886878,-1380.665585,-1380.418866,-1380.640522,6.713569397,-0.681999318,3.697784357,3.015785039,1.229784991,0.813150272,38.2
00003148_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)[C@@H]3CCCC[C@H]32)cc1,-14.11968422,42.47013855,-0.26901,0.05428,-7.320138714,1.477034792,-2.921551961,8.797173506,0.48512547,2.061322405,15.99705408,3.981844162,1.704789287,1.89848879,13.4187154,14.41756604,-1074.61183,-1074.34977,-1074.563634,7.131019484,-1.311480634,4.221250059,2.909769425,1.002873318,0.997134914,35.1
00003149_LB-C,COc1ccc(N2[C]N(c3ccc(OC)cc3)c3ccccc32)cc1,-28.38996887,-44.29637527,-0.28061,0.03824,-7.635790954,1.040563936,-3.297613509,8.67635489,0.626660331,1.595760814,14.47064498,3.666191922,1.657163024,1.784597963,13.37108914,14.30367521,-1070.992204,-1070.715722,-1070.961351,7.523462295,-0.839553324,4.181507809,3.341954485,1.335482354,0.748793121,34.5
00003150_LB-C,COc1ccc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-25.00969887,-45.80561447,-0.28134,0.04532,-7.655655276,1.233220648,-3.211217314,8.888875924,0.580046157,1.724000734,14.89109758,3.6463276,1.645701114,1.794862361,13.35962723,14.31393961,-1032.880463,-1032.604264,-1032.838888,7.515761469,-1.131313955,4.323537712,3.192223757,1.17846694,0.848560079,39.4
00003151_LB-C,COc1ccc(N2[C]N3C(=C2C#N)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-19.72055244,-47.35722733,-0.29604,0.02311,-8.055662856,0.628855454,-3.713403701,8.68451831,0.793905117,1.259596366,13.3684826,3.24632002,1.659340716,1.784239292,13.37326683,14.30331654,-1125.12142,-1124.830455,-1125.105586,7.917565001,-0.430865308,4.174215154,3.743349847,1.678479374,0.595777354,31.8
00003152_LB-C,COc1ccc(N2[C]N3C(=C2C(C)C)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-30.68041992,23.26739883,-0.28794,0.04726,-7.835250516,1.286010764,-3.274619876,9.12126128,0.587809898,1.701230283,14.81644146,3.46673236,1.725577779,1.979067477,13.43950389,14.49814472,-1150.838068,-1150.560624,-1150.796738,7.549639662,-1.124647162,4.337143412,3.21249625,1.189738403,0.840520905,35.1
00003154_LB-C,COc1ccc(N2[C]N3C(=C2C)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-33.27585983,-34.88708115,-0.28462,0.04966,-7.744908668,1.351318124,-3.196795272,9.096226792,0.56174391,1.780170612,15.07525842,3.557074208,1.673264058,1.863603633,13.38719017,14.38268088,-1072.20544,-1071.928057,-1072.15435,7.547979766,-1.390230426,4.469105096,3.07887467,1.06055564,0.942901968,35.7
00003155_LB-C,COc1ccc(N2[C]N3C(=C2CCO)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-33.57863998,-2.975234032,-0.28581,0.04953,-7.777290234,1.347780642,-3.214754796,9.125070876,0.566277706,1.765918012,15.02852927,3.524692642,1.709074546,1.882312798,13.42300066,14.40139004,-1186.744006,-1186.466,-1186.694474,7.564932468,-1.347835065,4.456383767,3.108548702,1.084183448,0.922353133,35.7
00003156_LB-C,COc1ccc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-77.35372162,-61.39451981,-0.28326,0.04344,-7.707901164,1.182063216,-3.262918974,8.88996438,0.598801062,1.670003717,14.71406077,3.594081712,1.758694349,1.922793438,13.47262046,14.44187068,-1303.255879,-1302.98267,-1303.216596,7.434399383,-1.068945426,4.251672404,3.182726978,1.191266642,0.839442627,35.7
00003157_LB-C,COc1ccc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-26.17596054,-46.43327332,-0.29243,0.04832,-7.957429702,1.314854848,-3.321287427,9.27228455,0.594834537,1.681139776,14.75057191,3.344553174,1.646430155,1.777275743,13.36035627,14.29635299,-1492.489131,-1492.202224,-1492.444258,7.80714114,-1.221057152,4.514099146,3.293041994,1.201139499,0.832542765,35.7
00003158_LB-C,COc1ccc(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-26.20857048,-46.36446762,-0.28954,0.04784,-7.878788756,1.301793376,-3.28849769,9.180582132,0.588972295,1.697872732,14.80543326,3.42319412,1.64568448,1.781571629,13.35961059,14.30064887,-1132.12816,-1131.84327,-1132.082768,7.752255746,-1.235179869,4.493717807,3.258537939,1.181434833,0.846428404,36.1
00003159_LB-C,COc1ccc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-77.56454468,-93.80738068,-0.28384,0.03169,-7.723683776,0.862329266,-3.430677255,8.586013042,0.685390668,1.459021908,14.02232726,3.5782991,1.735858557,1.911240109,13.44978467,14.43031735,-1263.939363,-1263.666072,-1263.90114,7.436630717,-1.040101342,4.23836603,3.198264688,1.206702883,0.82870441,31.5
00003160_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3C(C)(C)C)cc1,-32.97611618,124.5887146,-0.27657,0.04839,-7.525856898,1.316759646,-3.104548626,8.842616544,0.544987003,1.834906145,15.25471655,3.776125978,1.63352693,1.791365755,13.34745304,14.310443,-861.811225,-861.539086,-861.769549,7.405283185,-1.134062306,4.269672746,3.135610439,1.151382484,0.868521116,36.4
00003161_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3C(C)C)cc1,17.61319351,87.44012451,-0.27641,0.04857,-7.521503074,1.321657698,-3.099922688,8.843160772,0.543330655,1.84049987,15.27305637,3.780479802,1.60286167,1.770015742,13.31678778,14.28909299,-822.494552,-822.222272,-822.452157,7.409119992,-1.153627303,4.281373647,3.127746345,1.142483465,0.875286191,31.4
00003162_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-85.76463318,-112.6832504,-0.27602,0.03214,-7.510890628,0.874574396,-3.318158116,8.385465024,0.656503441,1.523221262,14.23281387,3.791092248,1.733653286,1.862709367,13.4475794,14.38178661,-1305.210611,-1304.940249,-1305.183823,7.356928527,-0.728938983,4.042933755,3.313994772,1.358241566,0.736246059,34.9
00003163_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,151.2296143,-39.34518433,-0.28437,-0.01803,-7.738105818,-0.490621542,-4.11436368,7.247484276,1.167852723,0.856272354,12.04612815,3.563877058,1.842731945,1.926412279,13.55665806,14.44548952,-2629.595025,-2629.316997,-2629.619545,7.565531119,0.667223528,3.449153796,4.116377324,2.456336144,0.407110404,37.9
00003164_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-90.27046204,-72.71601868,-0.27798,0.04181,-7.564224972,1.137708634,-3.213258169,8.701933606,0.593260563,1.685599992,14.76519535,3.737757904,1.741424943,1.863732422,13.45535106,14.38280967,-1281.186492,-1280.914409,-1281.150014,7.403759346,-0.992617449,4.198188398,3.205570949,1.223823723,0.817111142,47.5
00003165_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-185.3181763,13.50383759,-0.28069,0.04056,-7.637967866,1.103694384,-3.267136741,8.74166225,0.610535055,1.637907589,14.60882911,3.66401501,1.825191361,1.927593915,13.53911748,14.44667116,-1689.923618,-1689.649784,-1689.888094,7.451406508,-0.966657774,4.209032141,3.242374367,1.248860924,0.800729674,61.2
00003166_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc1,-90.89728546,-68.89487457,-0.27802,0.03952,-7.565313428,1.075394528,-3.24495945,8.640707956,0.609311291,1.641197226,14.61961464,3.736669448,1.731688991,1.859030088,13.44561511,14.37810733,-1205.96178,-1205.689508,-1205.925058,7.408902301,-0.999257031,4.204079666,3.204822635,1.221538236,0.818639949,32
00003167_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3C)cc1,122.1897583,14.55483913,-0.27644,0.04907,-7.522319416,1.335263398,-3.093528009,8.857582814,0.540210334,1.851130822,15.30791144,3.77966346,1.532378438,1.724496486,13.24630455,14.24357373,-743.859377,-743.586488,-743.815598,7.425691735,-1.191287881,4.308489808,3.117201927,1.127651252,0.886798997,30.9
00003168_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc1,26.96949196,158.0685425,-0.27601,0.04942,-7.510618514,1.344787388,-3.082915563,8.855405902,0.536642164,1.863439117,15.34826591,3.791364362,1.671896955,1.819961261,13.38582307,14.33903851,-939.233906,-938.962497,-939.178801,7.385418863,-1.499484197,4.44245153,2.942967333,0.97480599,1.025845153,31.5
00003169_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,190.3067169,33.55428314,-0.27768,0.0474,-7.556061552,1.28982036,-3.133120596,8.845881912,0.554859581,1.802257785,15.14767432,3.745921324,1.814034337,1.921926855,13.52796045,14.4410041,-1463.698129,-1463.425119,-1463.657756,7.428984314,-1.098605852,4.263795083,3.165189231,1.174824619,0.851190879,32.6
00003170_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc1,24.63278008,-20.5452137,-0.2758,0.04273,-7.50490412,1.162743122,-3.171080499,8.667647242,0.58007388,1.72391834,14.89082744,3.797078756,1.656466666,1.807062565,13.37039278,14.32613981,-1050.124402,-1049.853201,-1050.083381,7.379758891,-1.116238839,4.247998865,3.131760026,1.154416605,0.866238406,31.1
00003171_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc1,19.02434158,-20.4302063,-0.27699,0.04176,-7.537285686,1.136348064,-3.200468811,8.67363375,0.590467669,1.693572827,14.79133541,3.76469719,1.646038676,1.797394983,13.35996479,14.31647223,-974.909859,-974.637439,-974.86945,7.412929588,-1.099585463,4.256257525,3.156672063,1.170579841,0.854277483,30.9
00003172_LB-C,COc1ccc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc1,43.71644211,-27.1626606,-0.27737,0.04302,-7.547626018,1.170634428,-3.188495795,8.718260446,0.58305814,1.715094828,14.86189832,3.754356858,1.614504283,1.776273393,13.3284304,14.29535064,-935.589383,-935.316612,-935.549654,7.422480789,-1.081081711,4.25178125,3.170699539,1.182249859,0.845844888,35.6
00003173_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(C)(C)C)cc1,-33.77571106,123.9432297,-0.28184,0.04526,-7.669260976,1.231587964,-3.218836506,8.90084894,0.582017992,1.718159943,14.87194773,3.6327219,1.644452045,1.79132504,13.35837816,14.31040229,-937.024726,-936.747265,-936.974472,7.550102255,-1.367481696,4.458791976,3.09131028,1.07161304,0.933172668,43.3
00003174_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(C)C)cc1,36.39219666,82.77607727,-0.28109,0.04584,-7.648852426,1.247370576,-3.200740925,8.896223002,0.575791685,1.736739216,14.93286248,3.65313045,1.614838329,1.769850054,13.32876444,14.2889273,-897.709506,-897.432537,-897.669967,7.536714247,-1.075911545,4.306312896,3.230401351,1.211650563,0.82532046,36.3
00003175_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-65.69799042,-89.79711914,-0.28124,0.03543,-7.652934136,0.964099902,-3.344417117,8.617034038,0.649012514,1.540802339,14.2904559,3.64904874,1.743312854,1.861154813,13.45723897,14.38023206,-1380.423595,-1380.147979,-1380.393461,7.499897222,-0.819988328,4.159942775,3.339954447,1.340799179,0.745823846,51.6
00003176_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,166.6580353,-35.8066864,-0.29909,-0.00722,-8.138657626,-0.196466308,-4.167561967,7.942191318,1.093437066,0.914547376,12.237191,3.16332525,1.847420809,1.917967199,13.56134692,14.43704444,-2704.821836,-2704.528501,-2704.835638,7.982056019,0.375571743,3.803242138,4.178813881,2.295736745,0.435590014,42.6
00003177_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-82.42817688,-80.53060913,-0.2903,0.03521,-7.89946942,0.958113394,-3.470678013,8.857582814,0.679960104,1.47067452,14.06053199,3.402513456,1.753059651,1.855635753,13.46698577,14.374713,-1356.403668,-1356.119079,-1356.3776,7.744065115,-0.709346775,4.226705945,3.51735917,1.463529246,0.68327982,44.4
00003178_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-183.8136444,12.27667809,-0.2808,0.0397,-7.64096112,1.08029258,-3.28033427,8.7212537,0.616917779,1.620961552,14.55326914,3.661021756,1.833629707,1.932109672,13.54755582,14.45118692,-1765.135306,-1764.860825,-1765.103507,7.469012283,-0.865295309,4.167153796,3.301858487,1.308119403,0.764456209,53.3
00003179_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-84.69346619,-79.78977203,-0.28321,0.0406,-7.706540594,1.10478284,-3.300878877,8.811323434,0.618284043,1.617379602,14.54152522,3.595442282,1.740583902,1.858753266,13.45451002,14.37783051,-1281.174519,-1280.896862,-1281.137549,7.55543569,-1.006005458,4.280720574,3.274715116,1.252564715,0.798361943,39.2
00003180_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3C)cc1,124.7622375,16.08645058,-0.28119,0.04603,-7.651573566,1.252540742,-3.199516412,8.904114308,0.574841299,1.73961057,14.94227662,3.65040931,1.546428398,1.724926562,13.26035451,14.24400381,-819.07786,-818.80016,-819.037309,7.55660578,-1.103449481,4.330027631,3.226578149,1.202163986,0.83183327,34.5
00003181_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc1,15.31060696,156.1780853,-0.28029,0.04619,-7.627083306,1.256894566,-3.18509437,8.883977872,0.570961921,1.751430285,14.98102922,3.67489957,1.682216935,1.820158617,13.39614305,14.33923586,-1014.455135,-1014.179386,-1014.404444,7.503516339,-1.379373077,4.441444708,3.062071631,1.05554423,0.947378586,36.3
00003182_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,178.3395844,29.01325798,-0.28407,0.04337,-7.729942398,1.180158418,-3.27489199,8.910100816,0.601840415,1.661570036,14.68640976,3.572040478,1.820543934,1.919421805,13.53447005,14.43849905,-1538.92094,-1538.643052,-1538.874753,7.561721523,-1.256812932,4.409267227,3.152454296,1.126941006,0.887357896,37.5
00003183_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc1,27.03530121,-24.15792274,-0.28478,0.0418,-7.749262492,1.13743652,-3.305912986,8.886699012,0.614911153,1.626251199,14.57061199,3.552720384,1.666193409,1.801177452,13.38011952,14.3202547,-1125.345035,-1125.064493,-1125.310037,7.633940579,-0.952344577,4.293142578,3.340798001,1.299855651,0.769316192,32.3
00003184_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc1,24.46325493,-20.16121674,-0.28256,0.04415,-7.688853184,1.20138331,-3.243734937,8.890236494,0.591762455,1.689867263,14.7791862,3.613129692,1.655312461,1.796904023,13.36923858,14.31598127,-1050.128602,-1049.850831,-1050.081935,7.558537789,-1.269874404,4.414206097,3.144331693,1.119886745,0.892947438,38.1
00003185_LB-C,COc1ccc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc1,38.60921097,-35.68809891,-0.28244,0.04045,-7.685587816,1.10070113,-3.292443343,8.786288946,0.616880644,1.62105913,14.55358907,3.61639506,1.625435906,1.776983869,13.33936202,14.29606111,-1010.807331,-1010.529407,-1010.771315,7.562701134,-0.980045782,4.271373458,3.291327676,1.268074306,0.78859732,33.1
00003186_LB-C,COc1ccc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-18.79055214,-57.55353928,-0.28124,0.03772,-7.652934136,1.026414008,-3.313260064,8.679348144,0.632403037,1.581270078,14.42313507,3.64904874,1.637412127,1.786720526,13.35133824,14.30579777,-1048.920981,-1048.644341,-1048.886854,7.527761696,-0.928643448,4.228202572,3.299559124,1.287437183,0.776736926,38.6
00003187_LB-C,COc1ccc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc1,19.26258469,5.407670975,-0.27657,0.04667,-7.525856898,1.269956038,-3.12795043,8.795812936,0.55617792,1.797985795,15.133668,3.776125978,1.65553025,1.80448528,13.36945637,14.32356253,-1013.023983,-1012.752381,-1012.982253,7.390670663,-1.135531722,4.263101192,3.12756947,1.147250599,0.871649142,40.1
00003188_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(C)(C)C)cc1,8.231067657,92.77641296,-0.27585,0.04902,-7.50626469,1.333902828,-3.086180931,8.840167518,0.538706575,1.856298114,15.32485313,3.795718186,1.613679452,1.766753656,13.32760557,14.2858309,-897.706417,-897.434571,-897.652092,7.397310244,-1.478259305,4.437784775,2.95952547,0.986842699,1.013332724,36.4
00003189_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(C)C)cc1,74.05831909,42.35562134,-0.27543,0.04832,-7.494835902,1.314854848,-3.089990527,8.80969075,0.541905597,1.845339862,15.28892496,3.807146974,1.57982577,1.74636793,13.29375189,14.26544518,-858.388303,-858.116541,-858.346392,7.395024487,-1.140456985,4.267740736,3.127283751,1.145794023,0.872757214,31
00003190_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-44.51377106,-130.5942078,-0.27582,0.02684,-7.505448348,0.730353976,-3.387547186,8.235802324,0.696682332,1.435374423,13.94479566,3.796534528,1.718420909,1.84172682,13.43234702,14.36080407,-1341.102312,-1340.831878,-1341.081158,7.358887748,-0.575629956,3.967258852,3.391628896,1.449760023,0.68976933,35.5
00003191_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,167.940918,-42.61935425,-0.29417,-0.01288,-8.004777538,-0.350482832,-4.177630185,7.654294706,1.140052391,0.877152671,12.1145872,3.297205338,1.828296643,1.900896339,13.54222276,14.41997358,-2665.496827,-2665.208816,-2665.515818,7.837182525,0.516771697,3.660205414,4.176977111,2.383355005,0.419576604,38.1
00003192_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-57.34018707,-125.5826263,-0.27152,0.03153,-7.388439328,0.857975442,-3.265231943,8.24641477,0.646446967,1.546917304,14.31050467,3.913543548,1.727317223,1.85079168,13.44124334,14.36986893,-1317.07447,-1316.808343,-1317.048216,7.241688248,-0.714408096,3.978048172,3.263640076,1.338765405,0.746956857,51.6
00003193_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-192.9094543,-14.70550251,-0.27515,0.03905,-7.48721671,1.06260517,-3.21230577,8.54982188,0.603457505,1.657117513,14.67181154,3.814766166,1.813222447,1.914355023,13.52714856,14.43343227,-1725.818523,-1725.549545,-1725.788131,7.319267949,-0.827008869,4.073138409,3.24612954,1.293518159,0.773085397,47.4
00003194_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-58.08916092,-123.8925247,-0.27512,0.03437,-7.486400368,0.935255818,-3.275572275,8.421656186,0.637010909,1.569831828,14.38563316,3.815582508,1.718944005,1.840987808,13.43287012,14.36006505,-1241.84986,-1241.580142,-1241.819316,7.339404385,-0.831145002,4.085274693,3.254129692,1.29604015,0.771581035,33.8
00003195_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3C)cc1,109.019165,-45.16553116,-0.27569,0.04981,-7.501910866,1.355399834,-3.073255516,8.8573107,0.533169705,1.875575432,15.38805653,3.80007201,1.506020477,1.697504398,13.21994659,14.21658164,-779.75313,-779.480463,-779.697752,7.419650804,-1.506912909,4.463281857,2.956368947,0.979113311,1.021332249,30.7
00003196_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc1,-3.858739138,150.2999878,-0.27407,0.05033,-7.457828398,1.369549762,-3.044139318,8.82737816,0.524888819,1.905165369,15.4850713,3.844154478,1.653448249,1.797908993,13.36737436,14.31698624,-975.121511,-974.851545,-975.065813,7.346152812,-1.515620557,4.430886685,2.915266128,0.959037908,1.04271165,32.3
00003197_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,191.005188,-7.570446014,-0.27622,0.04929,-7.516332908,1.341249906,-3.087541501,8.857582814,0.538121558,1.858316185,15.33146966,3.785649968,1.799936502,1.905584735,13.51386262,14.42466198,-1499.590659,-1499.318759,-1499.536703,7.39877966,-1.468218298,4.433498979,2.965280681,0.991642217,1.008428224,30.6
00003198_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc1,40.07698441,-37.38987732,-0.27948,0.04457,-7.605042072,1.212812098,-3.196114987,8.81785417,0.579231115,1.726426591,14.8990511,3.696940804,1.636690212,1.778695634,13.35061633,14.29777288,-1086.019511,-1085.743888,-1085.974391,7.500087702,-1.227778368,4.363933035,3.136154667,1.126903875,0.887387134,30.6
00003199_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc1,38.10763931,-36.42184448,-0.27593,0.03563,-7.508441602,0.969542182,-3.26944971,8.477983784,0.630415301,1.586255914,14.43948183,3.793541274,1.627777167,1.775615455,13.34170328,14.2946927,-1010.803502,-1010.531722,-1010.769455,7.395514292,-0.926466536,4.160990414,3.234523878,1.25717001,0.795437365,30.5
00003200_LB-C,COc1ccc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc1,64.29634857,-64.14749146,-0.27658,0.03638,-7.526129012,0.989950732,-3.26808914,8.516079744,0.627072958,1.594710771,14.46720227,3.775853864,1.596074979,1.752447436,13.31000109,14.27152468,-971.482978,-971.210651,-971.449394,7.410398928,-0.913867658,4.162133293,3.248265635,1.267526638,0.788938055,31.5
00003201_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)(C)C)cc1,-30.28713989,123.7933655,-0.28728,0.03458,-7.817290992,0.940970212,-3.43816039,8.758261204,0.674845531,1.481820585,14.09707593,3.484691884,1.648014539,1.785373888,13.36194065,14.30445113,-954.04232,-953.759641,-954.014651,7.692091341,-0.752912227,4.222501784,3.469589557,1.425464371,0.701525777,40.5
00003202_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)C)cc1,27.21813393,84.42099762,-0.28667,0.03477,-7.800692038,0.946140378,-3.42727583,8.746832416,0.671455623,1.489301699,14.12160381,3.501290838,1.617392548,1.765001583,13.33131866,14.28407883,-914.724971,-914.442639,-914.696636,7.682648985,-0.771035019,4.226842002,3.455806983,1.41270976,0.707859483,34.2
00003204_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,151.3716431,-39.45697403,-0.30339,-0.01723,-8.255666646,-0.468852422,-4.362259534,7.786814224,1.221893042,0.818402238,11.92196565,3.04631623,1.850139708,1.916266719,13.56406582,14.43534397,-2721.834782,-2721.537887,-2721.859781,8.078928603,0.680257789,3.699335407,4.379593196,2.592470599,0.385732436,38
00003205_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-90.48330688,-73.54332733,-0.29367,0.02485,-7.991171838,0.67620329,-3.657484274,8.667375128,0.771697949,1.295843797,13.4873249,3.310811038,1.755253292,1.854221386,13.46917941,14.37329863,-1373.421958,-1373.134323,-1373.406186,7.826951039,-0.429178201,4.12806462,3.698886419,1.657164071,0.603440551,37.2
00003206_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-185.1590118,13.67221832,-0.28474,0.03027,-7.748174036,0.823689078,-3.462242479,8.571863114,0.699213393,1.430178555,13.92776028,3.55380884,1.836744994,1.929523546,13.55067111,14.44860079,-1782.14993,-1781.871798,-1782.126966,7.568361105,-0.62488259,4.096621847,3.471739258,1.471086901,0.679769495,42.7
00003207_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-58.60037994,-83.14426422,-0.28535,0.03014,-7.76477299,0.820151596,-3.472310697,8.584924586,0.702215928,1.424063396,13.90771087,3.537209886,1.742067371,1.859880164,13.45599349,14.37895741,-1298.186748,-1297.906898,-1298.161949,7.61511029,-0.674815509,4.144962899,3.470147391,1.452597189,0.688422095,45.6
00003209_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C2CCCCC2)cc1,19.65699387,156.515152,-0.28608,0.03568,-7.784637312,0.970902752,-3.40686728,8.755540064,0.662822886,1.508698661,14.18519948,3.517345564,1.684844218,1.814623663,13.39877033,14.33370091,-1031.461285,-1031.1799,-1031.432635,7.656879789,-0.77960661,4.2182432,3.438636589,1.401557596,0.713491906,34.7
00003210_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,191.1788025,32.16106415,-0.28652,0.03658,-7.796610328,0.995393012,-3.400608658,8.79200334,0.657650981,1.520563382,14.22409963,3.505372548,1.822710028,1.920031592,13.53663614,14.43910884,-1555.932274,-1555.650615,-1555.903467,7.664335713,-0.7838788,4.224107256,3.440228456,1.400908063,0.713822717,30.7
00003211_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3COc2ccccc2)cc1,22.61178589,-25.27257347,-0.29021,0.03115,-7.897020394,0.84763511,-3.524692642,8.744655504,0.710345777,1.407765108,13.85427464,3.404962482,1.668711345,1.79757194,13.38263746,14.31664919,-1142.35521,-1142.069572,-1142.331223,7.772609873,-0.652719852,4.212664862,3.559945011,1.504179527,0.664814261,34.1
00003212_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3Cc2ccccc2)cc1,19.2638588,-25.37779617,-0.28637,0.03189,-7.792528618,0.867771546,-3.462378536,8.660300164,0.692127576,1.44482034,13.97576543,3.509454258,1.659262696,1.79585574,13.37318881,14.31493299,-1067.140441,-1066.858805,-1067.112484,7.66370985,-0.76074911,4.21222948,3.45148037,1.414063123,0.707182009,30.8
00003213_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3c2ccccc2)cc1,46.71695328,-37.26644135,-0.28679,0.03189,-7.803957406,0.867771546,-3.46809293,8.671728952,0.693498877,1.441963403,13.96639856,3.49802547,1.628497166,1.775004151,13.34242328,14.2940814,-1027.819984,-1027.537955,-1027.793283,7.674403931,-0.726571591,4.200487761,3.47391617,1.436510977,0.696131123,35.5
00003214_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)(C)C)cc1,76.5222702,142.630188,-0.277,0.04822,-7.5375578,1.312133708,-3.112712046,8.849691508,0.547418872,1.826754706,15.22799092,3.764425076,1.71617548,1.84746697,13.4301016,14.36654422,-979.763383,-979.491779,-979.71038,7.390725086,-1.442285834,4.41650546,2.974219626,1.001468521,0.998533632,40.5
00003215_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)C)cc1,49.18265152,174.8760529,-0.2767,0.04898,-7.52939438,1.332814372,-3.098290004,8.862208752,0.5415919,1.846408708,15.29242932,3.772588496,1.690694385,1.828747861,13.4046205,14.34782511,-940.44542,-940.173834,-940.404068,7.39023528,-1.125245813,4.257740547,3.132494734,1.152315782,0.867817672,39
00003216_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-70.94293976,-9.99814415,-0.27616,0.03524,-7.514700224,0.958929736,-3.277885244,8.47362996,0.633998164,1.577291634,14.41009118,3.787282652,1.800366287,1.911401403,13.5142924,14.43047865,-1423.163913,-1422.894226,-1423.134797,7.338560832,-0.792287122,4.065423977,3.273136855,1.317627009,0.75894012,49.8
00003217_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-129.9054108,-76.88439178,-0.28729,-0.00572,-7.817563106,-0.155649208,-3.986606157,7.661913898,1.037144822,0.964185501,12.39993657,3.48441977,1.89184552,1.967140753,13.60577164,14.486218,-2747.556526,-2747.276425,-2747.569966,7.621940351,0.365721216,3.628109568,3.993830784,2.198208741,0.454915851,62.2
00003218_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-87.35408783,-7.676178455,-0.27769,0.04165,-7.556333666,1.13335481,-3.211489428,8.689688476,0.593442698,1.68508266,14.76349921,3.74564921,1.806965276,1.913386546,13.52089139,14.43246379,-1399.141181,-1398.870179,-1399.105821,7.374343823,-0.962195104,4.168269463,3.206074359,1.232995238,0.81103314,47.7
00003219_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-176.0614929,47.96376419,-0.27343,0.03643,-7.440413102,0.991311302,-3.2245509,8.431724404,0.61658375,1.621839693,14.55614825,3.861569774,1.880332236,1.976768341,13.59425835,14.49584559,-1807.873333,-1807.607041,-1807.846259,7.246178129,-0.736721444,3.991449786,3.254728343,1.326993593,0.753583141,52.2
00003220_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-80.46172333,-5.172783852,-0.27583,0.03926,-7.505720462,1.068319564,-3.218700449,8.574040026,0.604151167,1.655214877,14.66557348,3.796262414,1.798469917,1.912260625,13.51239603,14.43133787,-1323.909076,-1323.639533,-1323.875386,7.33464239,-0.916752066,4.125697228,3.208945162,1.247950163,0.801314051,45.4
00003221_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C)cc1,-34.74225998,110.5263138,-0.27653,0.04913,-7.524768442,1.336896082,-3.09393618,8.861664524,0.54010401,1.851495234,15.30910621,3.777214434,1.633674839,1.79136242,13.34760095,14.31043967,-861.81298,-861.54097,-861.770569,7.401772914,-1.154062685,4.2779178,3.123855114,1.140563147,0.876759873,30.7
00003222_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C2CCCCC2)cc1,80.60808563,116.6009064,-0.27603,0.04922,-7.511162742,1.339345108,-3.085908817,8.85050785,0.537982305,1.858797196,15.33304672,3.790820134,1.748084255,1.872849256,13.46201037,14.3919265,-1057.191149,-1056.920617,-1057.137607,7.361554465,-1.456952779,4.409253622,2.952300843,0.988384998,1.011751495,40.4
00003223_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,157.2148132,44.96591568,-0.27806,0.04761,-7.566401884,1.295534754,-3.135433565,8.861936638,0.554672418,1.802865923,15.14966818,3.735580992,1.869622065,1.965235811,13.58354818,14.48431306,-1581.654274,-1581.381845,-1581.602179,7.413174491,-1.417577883,4.415376187,2.997798304,1.017670329,0.98263649,31.9
00003224_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3COc2ccccc2)cc1,-14.62994957,42.24061584,-0.27651,0.0486,-7.524224214,1.32247404,-3.100875087,8.846698254,0.543447173,1.840105259,15.27176258,3.777758662,1.73267711,1.860733136,13.44660322,14.37981038,-1168.075217,-1167.804041,-1168.034332,7.379078606,-1.112538089,4.245808348,3.133270259,1.156126432,0.864957302,43.6
00003225_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3Cc2ccccc2)cc1,-16.79922676,42.86582184,-0.27725,0.04245,-7.54436065,1.15512393,-3.19461836,8.69948458,0.586562708,1.704847558,14.8283012,3.757622226,1.726125,1.853558658,13.44005112,14.3726359,-1092.863024,-1092.591253,-1092.824384,7.395269389,-1.051448496,4.223358943,3.171910447,1.191115415,0.839549205,30.8
00003226_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3c2ccccc2)cc1,9.791410446,41.65049362,-0.27763,0.0407,-7.554700982,1.10750398,-3.223598501,8.662204962,0.599823448,1.667157233,14.70472817,3.747281894,1.699865037,1.835875428,13.41379115,14.35495267,-1053.543145,-1053.271078,-1053.506744,7.403323964,-0.990522171,4.196923068,3.206400896,1.224826682,0.816442044,31.4
00003227_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)(C)C)cc1,-6.865974903,117.3802795,-0.28342,0.03988,-7.712254988,1.085190632,-3.313532178,8.79744562,0.624016105,1.602522743,14.49281492,3.589727888,1.666097272,1.805868994,13.38002339,14.32494624,-1198.915381,-1198.636544,-1198.882633,7.587545142,-0.891118927,4.239332035,3.348213107,1.32220488,0.756312441,36.3
00003228_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)C)cc1,13.8196497,106.4507828,-0.2841,0.04009,-7.73075874,1.090905026,-3.319926857,8.821663766,0.624707234,1.600749833,14.48700218,3.571224136,1.636499193,1.782898104,13.35042531,14.30197535,-1159.597767,-1159.317962,-1159.564332,7.613885777,-0.909813159,4.261849468,3.352036309,1.318224341,0.758596218,38.8
00003229_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-69.08560944,-77.60306549,-0.2831,0.03053,-7.70354734,0.830764042,-3.436391649,8.534311382,0.691841851,1.44541704,13.97772179,3.598435536,1.758794077,1.874757974,13.47272019,14.39383522,-1642.309606,-1642.0321,-1642.284536,7.551326768,-0.682189798,4.116758283,3.434568485,1.432712327,0.697976824,39.3
00003230_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,148.1350098,-39.69486237,-0.30063,-0.01371,-8.180563182,-0.373068294,-4.276815738,7.807494888,1.171384235,0.853690847,12.03766432,3.121419694,1.860608314,1.928975063,13.57453443,14.44805231,-2966.709379,-2966.415253,-2966.7304,8.003580236,0.572010839,3.715784698,4.287795538,2.473931089,0.404214978,38
00003231_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-63.34614563,-73.51868439,-0.29029,0.03182,-7.899197306,0.865866748,-3.516665279,8.765064054,0.705467445,1.417499854,13.88619137,3.40278557,1.7682753,1.870513817,13.48220141,14.38959106,-1618.292899,-1618.008387,-1618.270348,7.741969837,-0.613644281,4.177807059,3.564162778,1.52032587,0.657753722,40.2
00003232_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-192.8842621,18.42499542,-0.27949,0.03097,-7.605314186,0.842737058,-3.381288564,8.448051244,0.676671579,1.477821783,14.0839653,3.69666869,1.846034393,1.946215546,13.55996051,14.46529279,-2027.025021,-2026.75187,-2027.003182,7.432821121,-0.594269765,4.013545443,3.419275678,1.456498541,0.686578099,51.6
00003233_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-65.86745453,-73.75957489,-0.28264,0.03386,-7.691030096,0.921378004,-3.384826046,8.6124081,0.665147728,1.503425416,14.16791041,3.61095278,1.759489268,1.873788735,13.47341538,14.39286598,-1543.059943,-1542.78302,-1543.030881,7.535462522,-0.790817707,4.163140114,3.372322408,1.36586304,0.732137829,47.3
00003234_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C)cc1,79.28437805,4.368710041,-0.28333,0.03999,-7.709805962,1.088183886,-3.310811038,8.797989848,0.622953079,1.605257336,14.50178066,3.592176914,1.572438564,1.742247268,13.28636468,14.26132451,-1080.962973,-1080.683397,-1080.913551,7.607654366,-1.344841811,4.476248089,3.131406278,1.095304045,0.912988503,30.8
00003235_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc1,34.90672302,152.8103485,-0.28308,0.04116,-7.703003112,1.120021224,-3.291490944,8.823024336,0.61395686,1.628778934,14.57889953,3.598979764,1.701622315,1.832108805,13.41554843,14.35118605,-1276.340882,-1276.062583,-1276.292139,7.572905409,-1.32636527,4.449635339,3.123270069,1.096136557,0.912295091,40.2
00003236_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,179.5758362,31.53136253,-0.28493,0.03833,-7.753344202,1.043012962,-3.35516562,8.796357164,0.639874901,1.562805477,14.36259628,3.548638674,1.835193741,1.929743397,13.54911986,14.44882064,-1800.804709,-1800.526187,-1800.775273,7.578973551,-0.80099477,4.189984161,3.38898939,1.370559965,0.729628784,53.6
00003237_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc1,-1.031955361,-35.33848953,-0.28608,0.03682,-7.784637312,1.001923748,-3.391356782,8.78656106,0.654482496,1.527924744,14.24823489,3.517345564,1.68536362,1.816318207,13.39928974,14.33539545,-1387.226993,-1386.945413,-1387.196767,7.662186012,-0.822491776,4.242338894,3.419847118,1.378408774,0.725474198,32.5
00003238_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc1,-1.63685739,-34.99011993,-0.28394,0.0381,-7.726404916,1.03675434,-3.344825288,8.763159256,0.638346051,1.566548424,14.37486806,3.57557796,1.675628036,1.812297901,13.38955415,14.33137515,-1312.014603,-1311.735354,-1311.982295,7.598756239,-0.879145911,4.238951075,3.359805164,1.331495757,0.751035063,32.5
00003239_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc1,13.21021843,-49.62537003,-0.28473,0.03201,-7.747901922,0.871036914,-3.438432504,8.618938836,0.685862744,1.45801767,14.01903473,3.554080954,1.646453512,1.789927441,13.36037963,14.30900469,-1272.693635,-1272.413681,-1272.66499,7.617940276,-0.779470553,4.198705414,3.419234861,1.392234735,0.718269682,31.3
00003240_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(C)(C)C)cc1,5.565552235,175.8974609,-0.27655,0.04868,-7.52531267,1.324650952,-3.100330859,8.849963622,0.543055986,1.841430767,15.27610844,3.776670206,1.663205848,1.810151417,13.37713196,14.32922866,-901.130175,-900.858446,-901.076209,7.394126511,-1.468490412,4.431308462,2.962818049,0.990485188,1.009606213,36.3
00003241_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(C)C)cc1,-34.72500992,110.427475,-0.27581,0.04933,-7.505176234,1.342338362,-3.081418936,8.847514596,0.536599435,1.863587502,15.34875242,3.796806642,1.633157816,1.791957972,13.34708393,14.31103522,-861.811221,-861.539987,-861.756493,7.380656868,-1.489225499,4.434941183,2.945715684,0.978281395,1.022200775,35.3
00003242_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-72.0712738,-66.81676483,-0.27607,0.03517,-7.512251198,0.957024938,-3.27761313,8.469276136,0.634218773,1.576742984,14.40829235,3.789731678,1.757221706,1.880797937,13.47114782,14.39987518,-1344.523543,-1344.253338,-1344.493838,7.352656337,-0.808314637,4.080485487,3.27217085,1.311988746,0.76220166,39.2
00003243_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,144.0505066,-35.97494888,-0.28405,-0.01759,-7.72939817,-0.478648526,-4.104023348,7.250749644,1.161466639,0.86098039,12.06156411,3.572584706,1.860869673,1.941574407,13.57479579,14.46065165,-2668.914241,-2668.636826,-2668.938525,7.548850531,0.660801638,3.444024447,4.104826084,2.446207546,0.408796057,37.4
00003244_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-79.7973175,-55.70167923,-0.28055,0.03948,-7.63415827,1.074306072,-3.279926099,8.708464342,0.61767005,1.618987354,14.54679646,3.667824606,1.765124587,1.878535792,13.4790507,14.39761304,-1320.504832,-1320.230183,-1320.472216,7.473583799,-0.887527022,4.180555411,3.293028388,1.296961157,0.771033114,52.1
00003245_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-187.6105957,27.81533432,-0.27723,0.04366,-7.543816422,1.188049724,-3.177883349,8.731866146,0.578280886,1.72926345,14.90835214,3.758166454,1.845935377,1.944199224,13.55986149,14.46327647,-1729.244966,-1728.974451,-1729.20812,7.361091871,-1.002631244,4.181861558,3.179230313,1.208493544,0.827476494,47.5
00003246_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-68.73736572,-54.38529587,-0.27525,0.03926,-7.48993785,1.068319564,-3.210809143,8.558257414,0.602301079,1.6602992,14.68224315,3.812045026,1.755403582,1.880438811,13.4693297,14.39951606,-1245.273402,-1245.003846,-1245.238909,7.334996138,-0.93860282,4.136799479,3.198196659,1.236277214,0.80888007,54.5
00003247_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C)cc1,83.74840546,37.43343353,-0.27587,0.04951,-7.506808918,1.347236414,-3.079786252,8.854045332,0.535635577,1.866940964,15.35974721,3.795173958,1.567735804,1.749070079,13.28166192,14.26814732,-783.177909,-782.906016,-783.122519,7.39858918,-1.507239446,4.452914313,2.945674867,0.974305793,1.02637181,32.5
00003248_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C2CCCCC2)cc1,51.97105408,160.0383148,-0.27619,0.04932,-7.515516566,1.342066248,-3.086725159,8.857582814,0.537837038,1.859299248,15.33469277,3.78646631,1.69860594,1.837719021,13.41253205,14.35679627,-978.547305,-978.276044,-978.492753,7.381391575,-1.484436293,4.432913934,2.948477641,0.980564988,1.019820218,39.6
00003249_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,178.9108276,43.77360916,-0.27663,0.04938,-7.527489582,1.343698932,-3.091895325,8.871188514,0.538812623,1.855932764,15.32365528,3.774493294,1.832148195,1.938721497,13.54607431,14.45779874,-1503.014874,-1502.74381,-1502.961196,7.37603093,-1.460653529,4.418342229,2.9576887,0.989955281,1.010146639,54.3
00003250_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3COc2ccccc2)cc1,33.54470062,10.27552128,-0.2801,0.04519,-7.62191314,1.229683166,-3.196114987,8.851596306,0.577023096,1.733032884,14.92071075,3.680069736,1.683083173,1.819313727,13.39700929,14.33839097,-1089.444432,-1089.169031,-1089.40655,7.494046771,-1.030822255,4.262434513,3.231612258,1.225041435,0.816298919,32.8
00003251_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3Cc2ccccc2)cc1,27.37703705,14.57994652,-0.27768,0.04734,-7.556061552,1.288187676,-3.133936938,8.844249228,0.555251242,1.800986517,15.14350629,3.745921324,1.672457535,1.815449546,13.38638365,14.33452679,-1014.229249,-1013.956812,-1014.189861,7.413392182,-1.071802623,4.242597402,3.170794779,1.184880225,0.843967161,36
00003252_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3c2ccccc2)cc1,20.15656662,-20.02967644,-0.27757,0.04074,-7.553068298,1.108592436,-3.222237931,8.661660734,0.599354881,1.668460592,14.70900142,3.748914578,1.643773863,1.797162098,13.35769998,14.31623934,-974.908906,-974.636366,-974.87105,7.416194956,-1.030114758,4.223154857,3.193040099,1.207095811,0.828434654,31.2
00003253_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)(C)C)cc1,46.31655884,173.0475006,-0.27882,0.04797,-7.587082548,1.305330858,-3.140875845,8.892413406,0.554691995,1.802802291,15.14945956,3.714900328,1.699989406,1.830939748,13.41391552,14.35001699,-1015.670483,-1015.396841,-1015.630366,7.446181919,-1.091639734,4.268910826,3.177271092,1.18239195,0.845743241,40.4
00003254_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)C)cc1,-5.474979877,186.2357941,-0.27662,0.04911,-7.527217468,1.336351854,-3.095432807,8.863569322,0.540510483,1.850102879,15.30454118,3.774765408,1.67194704,1.817529517,13.38587316,14.33660676,-976.351044,-976.079315,-976.296874,7.394126511,-1.474041538,4.434084024,2.960042486,0.988011444,1.012134025,38.8
00003255_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-73.94833374,-22.89886665,-0.27762,0.03033,-7.554428868,0.825321762,-3.364553553,8.37975063,0.675450924,1.48049246,14.09272149,3.747554008,1.787403023,1.900274797,13.50132914,14.41935204,-1459.068812,-1458.797432,-1459.039376,7.384629732,-0.80099477,4.092812251,3.291817481,1.323791767,0.755405816,34.6
00003256_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,134.7420654,-36.05554581,-0.29366,-0.01237,-7.990899724,-0.336605018,-4.163752371,7.654294706,1.132490613,0.883009527,12.13378973,3.311083152,1.880856625,1.950592676,13.59478274,14.46966992,-2783.457441,-2783.169905,-2783.476951,7.82425711,0.530894414,3.646681348,4.177575762,2.39287966,0.417906515,55.7
00003257_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-71.62075806,-20.65563202,-0.28382,0.03929,-7.723139548,1.069135906,-3.327001821,8.792275454,0.629469651,1.588638942,14.44729492,3.578843328,1.795025353,1.896580989,13.50895147,14.41565824,-1435.047032,-1434.769516,-1435.017104,7.551598882,-0.814382779,4.182990831,3.368608052,1.356388367,0.737251973,40
00003258_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-180.3603821,40.64641571,-0.28006,0.03778,-7.620824684,1.028046692,-3.296388996,8.648871376,0.628184878,1.59188805,14.45794758,3.681158192,1.86930362,1.962388246,13.58322974,14.48146549,-1843.77619,-1843.503531,-1843.741644,7.419433113,-0.940045024,4.179739069,3.239694044,1.255535014,0.796473208,66.7
00003259_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-74.52772522,-23.11828423,-0.27726,0.041,-7.544632764,1.1156674,-3.214482682,8.660300164,0.596567019,1.6762576,14.734565,3.757350112,1.785731228,1.897724529,13.49965734,14.41680177,-1359.816694,-1359.54589,-1359.781626,7.368955966,-0.954249375,4.16160267,3.207353295,1.23595595,0.809090324,47.3
00003260_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C)cc1,36.4710083,82.87136078,-0.27818,0.04752,-7.569667252,1.293085728,-3.138290762,8.86275298,0.555632597,1.799750421,15.13945357,3.732315624,1.613923144,1.771104457,13.32784926,14.2901817,-897.71825,-897.444431,-897.677151,7.450998337,-1.118361329,4.284679833,3.166318504,1.169932557,0.854750125,30.6
00003261_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C2CCCCC2)cc1,63.25709534,128.4403839,-0.27614,0.04872,-7.514155996,1.325739408,-3.094208294,8.839895404,0.541529313,1.846622106,15.29312898,3.78782688,1.732590015,1.859353948,13.44651613,14.37843119,-1093.088732,-1092.817935,-1093.034953,7.368765486,-1.463401881,4.416083683,2.952681803,0.98711103,1.013057265,34.2
00003262_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,164.900589,44.28436661,-0.27923,0.04454,-7.598239222,1.211995756,-3.193121733,8.810234978,0.578646678,1.728170295,14.90476807,3.703743654,1.858422295,1.955047899,13.57234841,14.47412514,-1617.555187,-1617.281487,-1617.504313,7.44776018,-1.384352764,4.416056472,3.031703708,1.040660081,0.960928566,38.7
00003263_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3COc2ccccc2)cc1,11.69886303,37.58221817,-0.28018,0.04414,-7.624090052,1.201111196,-3.211489428,8.825201248,0.584330264,1.711360958,14.8496563,3.677892824,1.717707409,1.844513212,13.43163352,14.36359046,-1203.983302,-1203.708246,-1203.947067,7.484658838,-0.986005079,4.235331959,3.24932688,1.246434196,0.802288643,34.5
00003264_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3Cc2ccccc2)cc1,10.98052025,39.89785767,-0.27923,0.04134,-7.598239222,1.124919276,-3.236659973,8.723158498,0.600468728,1.66536566,14.69885425,3.703743654,1.710083898,1.838768224,13.42401001,14.35784547,-1128.768056,-1128.494073,-1128.730703,7.455461006,-1.016427424,4.235944215,3.219516791,1.223492076,0.817332633,30.8
00003265_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3c2ccccc2)cc1,30.74927711,15.81905365,-0.27888,0.03837,-7.588715232,1.044101418,-3.272306907,8.63281665,0.620191122,1.612406183,14.52521916,3.713267644,1.682148546,1.82242061,13.39607466,14.34149786,-1089.445706,-1089.172132,-1089.410718,7.444331544,-0.952072463,4.198202003,3.24612954,1.254984513,0.796822582,31.2
00003266_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)(C)C)cc1,-43.21747208,60.26838684,-0.27758,0.04751,-7.553340412,1.292813614,-3.130263399,8.846154026,0.553831016,1.805604906,15.15864833,3.748642464,1.748423439,1.871186367,13.46234955,14.39026361,-1132.179167,-1131.907466,-1132.139178,7.393364591,-1.088156675,4.240760633,3.152603958,1.171831256,0.853365188,40.1
00003267_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)C)cc1,-17.11870575,43.02529526,-0.27755,0.04684,-7.55252407,1.274581976,-3.138971047,8.827106046,0.558118322,1.791734763,15.11317311,3.749458806,1.724899562,1.851848657,13.43882568,14.3709259,-1092.862259,-1092.590416,-1092.822761,7.39722861,-1.074795877,4.236012244,3.161216366,1.179563271,0.847771395,35.4
00003268_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-144.5363312,-24.5118103,-0.27728,0.03619,-7.545176992,0.984780566,-3.280198213,8.529957558,0.630700695,1.58553813,14.43712847,3.756805884,1.825883637,1.931242698,13.53980975,14.45031994,-1575.579888,-1575.309228,-1575.54949,7.365037524,-0.827172137,4.096104831,3.268932693,1.304400326,0.76663581,46.1
00003269_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-139.235321,-95.83443451,-0.29417,-0.0078,-8.004777538,-0.21224892,-4.108513229,7.792528618,1.083081101,0.923291893,12.26586113,3.297205338,1.914736562,1.978189064,13.62866268,14.49726631,-2899.973894,-2899.686743,-2899.988791,7.813780721,0.405368226,3.704206248,4.109574474,2.279651999,0.438663445,40.5
00003270_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-144.689209,-20.165905,-0.27447,0.03619,-7.468712958,0.984780566,-3.241966196,8.453493524,0.62165688,1.608604413,14.51275452,3.833269918,1.834043046,1.939505987,13.54796916,14.45858323,-1551.551056,-1551.283428,-1551.521398,7.282532559,-0.807035701,4.04478413,3.237748429,1.295868278,0.77168337,50.8
00003271_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-148.7346802,27.42869377,-0.27436,0.0363,-7.465719704,0.98777382,-3.238972942,8.453493524,0.620509479,1.611578927,14.52250689,3.836263172,1.902671985,1.99355978,13.6165981,14.51263703,-1960.291279,-1960.024492,-1960.262205,7.259647772,-0.791144244,4.025396008,3.234251764,1.299298809,0.769645899,46.3
00003272_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-144.3033905,-21.28501129,-0.27542,0.03928,-7.494563788,1.068863792,-3.212849998,8.56342758,0.60270289,1.659192308,14.67861405,3.807419088,1.827695882,1.932258509,13.541622,14.45133575,-1476.324217,-1476.055731,-1476.290369,7.30587994,-0.921051467,4.113465704,3.192414237,1.238798302,0.807233912,46.5
00003273_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C)cc1,29.80034447,14.45529461,-0.2765,0.0392,-7.5239521,1.06668688,-3.22863261,8.59063898,0.606710895,1.648231486,14.64267745,3.778030776,1.673799834,1.816631927,13.38772595,14.33570917,-1014.228447,-1013.956927,-1014.19116,7.388439328,-1.014631472,4.2015354,3.186903928,1.20864823,0.827370591,32.5
00003274_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc1,-64.87806702,34.58454514,-0.2761,0.04185,-7.51306754,1.13879709,-3.187135225,8.65186463,0.587031315,1.703486636,14.82383923,3.788915336,1.778487146,1.894828149,13.49241326,14.41390539,-1209.598331,-1209.328087,-1209.558813,7.353717582,-1.075340105,4.214528843,3.139188738,1.169111222,0.855350613,35.2
00003275_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,151.8685608,66.49160004,-0.2764,0.04582,-7.52123096,1.246826348,-3.137202306,8.768057308,0.561243954,1.781756387,15.0804576,3.780751916,1.892248531,1.983726775,13.60617465,14.50280402,-1734.066487,-1733.796837,-1734.02864,7.33755401,-1.029869856,4.183711933,3.153842077,1.188743394,0.841224443,56.3
00003276_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc1,-59.35419846,-55.20283127,-0.27722,0.03713,-7.543544308,1.010359282,-3.266592513,8.55390359,0.623728485,1.603261715,14.49523774,3.758438568,1.765399823,1.883606267,13.47932594,14.40268351,-1320.490978,-1320.21941,-1320.456594,7.389745475,-0.935636778,4.162691126,3.227054349,1.250859054,0.799450583,41.1
00003277_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc1,-62.80802917,-54.76094055,-0.27715,0.04029,-7.54163951,1.096347306,-3.222646102,8.637986816,0.601149789,1.663478918,14.6926683,3.760343366,1.757296361,1.877088469,13.47122248,14.39616572,-1245.279306,-1245.007968,-1245.242136,7.383486853,-1.011447738,4.197467296,3.186019558,1.209148268,0.827028435,30.7
00003278_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc1,-44.24697113,-78.10984039,-0.27748,0.03817,-7.550619272,1.038659138,-3.255980067,8.58927841,0.617130199,1.620403605,14.55143984,3.751363604,1.733095698,1.859184762,13.44702181,14.37826201,-1205.958042,-1205.686467,-1205.922602,7.389935955,-0.964372016,4.177153985,3.21278197,1.235526392,0.809371622,35.3
00003279_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)(C)C)cc1,-30.44402122,121.9971313,-0.28368,0.02547,-7.719329952,0.693074358,-3.513127797,8.41240431,0.733563584,1.363208345,13.70818903,3.582652924,1.635904686,1.782332317,13.3498308,14.30140956,-1321.418184,-1321.13931,-1321.398599,7.588551964,-0.532935269,4.060743616,3.527808347,1.532407967,0.652567738,40.6
00003280_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)C)cc1,27.12167931,84.47835541,-0.28272,0.03128,-7.693207008,0.851172592,-3.421017208,8.5443796,0.684857139,1.460158539,14.02605387,3.608775868,1.604240376,1.76270127,13.31816649,14.28177852,-1282.099921,-1281.821679,-1282.074357,7.571354359,-0.69563223,4.133493294,3.437861065,1.42964895,0.699472412,31.4
00003281_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-64.84089661,-92.45048523,-0.2814,0.02475,-7.65728796,0.67348215,-3.491902905,8.33077011,0.731828255,1.36644082,13.71878716,3.644694916,1.73418684,1.859786692,13.44811295,14.37886394,-1764.814212,-1764.538494,-1764.795824,7.502672785,-0.500363223,4.001518004,3.501154781,1.531679326,0.652878173,57.5
00003282_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,164.6742554,-37.19614029,-0.29431,-0.01402,-8.008587134,-0.381503828,-4.195045481,7.627083306,1.153678666,0.866792487,12.08061988,3.293395742,1.843710542,1.916932988,13.55763666,14.43601023,-3089.204509,-3088.916192,-3089.226028,7.845509214,0.585562117,3.629973549,4.215535665,2.447778297,0.408533731,61.4
00003283_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-84.0401535,-82.61624146,-0.28469,0.03092,-7.746813466,0.841376488,-3.452718489,8.588189954,0.694049912,1.440818567,13.96264505,3.55516941,1.743404104,1.860196231,13.45733022,14.37927348,-1740.791029,-1740.512117,-1740.765581,7.589585997,-0.692475707,4.141030852,3.448555145,1.43593866,0.696408578,46.9
00003284_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-189.9440308,14.5460701,-0.28289,0.03233,-7.697832946,0.879744562,-3.409044192,8.577577508,0.677439655,1.47614624,14.07847179,3.60414993,1.828362882,1.926157602,13.542289,14.44523485,-2149.531958,-2149.25568,-2149.507419,7.517911169,-0.667740545,4.092825857,3.425085312,1.433142993,0.697767079,47.5
00003285_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-60.02649689,-84.96939087,-0.28127,0.02666,-7.653750478,0.725455924,-3.464147277,8.379206402,0.716077143,1.396497584,13.81733248,3.648232398,1.734030791,1.85919564,13.44795691,14.37827289,-1665.562177,-1665.286578,-1665.542829,7.499434629,-0.526486167,4.012960398,3.486474231,1.51453059,0.660270586,53.9
00003286_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C)cc1,126.9728928,9.928855896,-0.28317,0.02565,-7.705452138,0.69797241,-3.503739864,8.403424548,0.730427992,1.369060347,13.72737564,3.596530738,1.534139011,1.715148326,13.24806513,14.23422557,-1203.466641,-1203.187471,-1203.445525,7.596606538,-0.574595922,4.08560123,3.511005308,1.508610065,0.662861811,32.4
00003287_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)cc1,19.93895531,156.0689697,-0.28223,0.02718,-7.679873422,0.739605852,-3.470133785,8.419479274,0.715117176,1.39837223,13.82347877,3.622109454,1.674101217,1.813512001,13.38802733,14.33258925,-1398.836672,-1398.559351,-1398.81574,7.546292659,-0.569589025,4.057940842,3.488351817,1.499356308,0.666952875,34
00003288_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,192.0263519,32.05802917,-0.28365,0.03192,-7.71851361,0.868587888,-3.424962861,8.587101498,0.683022706,1.464080171,14.03891149,3.583469266,1.814918644,1.918023924,13.52884476,14.43710117,-1923.303617,-1923.025143,-1923.27863,7.577667404,-0.679931252,4.128799328,3.448868076,1.440453999,0.694225571,38.2
00003289_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc1,24.23094177,-24.35432625,-0.28561,0.02307,-7.771847954,0.627766998,-3.572040478,8.399614952,0.759527267,1.316608427,13.55540465,3.530134922,1.656349187,1.794128305,13.3702753,14.31320555,-1509.729278,-1509.448397,-1509.712161,7.643165243,-0.465777534,4.054471389,3.588693855,1.588212414,0.6296387,32.7
00003290_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc1,17.35890007,-23.24257851,-0.28311,0.03181,-7.703819454,0.865594634,-3.41911241,8.569414088,0.682096206,1.46606885,14.04543165,3.598163422,1.645655477,1.790694525,13.35958159,14.30977177,-1434.514802,-1434.23656,-1434.488961,7.571354359,-0.703169787,4.137262073,3.434092286,1.425216679,0.701647696,30.9
00003291_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc1,49.68583298,-35.60945129,-0.28358,0.02461,-7.716608812,0.669672554,-3.523468129,8.386281366,0.740186688,1.351010517,13.66819674,3.585374064,1.615244739,1.769101488,13.32917085,14.28817873,-1395.196053,-1394.917439,-1395.177981,7.581477,-0.491764421,4.03662071,3.544856289,1.556500724,0.642466775,35.5
00003292_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)(C)C)cc1,-30.42774773,122.0300674,-0.28426,0.0358,-7.735112564,0.97416812,-3.380472222,8.709280684,0.656058339,1.524254689,14.2362021,3.566870312,1.63629693,1.783953201,13.35022304,14.30303045,-961.060727,-960.780762,-961.031176,7.618239601,-0.804124081,4.211181841,3.40705776,1.378240482,0.725562783,40.5
00003293_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)C)cc1,28.73672867,82.20098114,-0.28288,0.03854,-7.697560832,1.048727356,-3.324416738,8.746288188,0.631796392,1.582788398,14.42811309,3.604422044,1.604825898,1.763839645,13.31875201,14.28291689,-921.739895,-921.461056,-921.707148,7.587599565,-0.891091716,4.23934564,3.348253924,1.322232874,0.756296428,35.7
00003294_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-64.38658142,-92.08969116,-0.28214,0.03028,-7.677424396,0.823961192,-3.426731602,8.501385588,0.690622096,1.447969889,13.98609167,3.62455848,1.735282248,1.859333574,13.44920836,14.37841082,-1404.458811,-1404.182123,-1404.434148,7.529067843,-0.671114758,4.100091301,3.428976543,1.433855891,0.697420157,49.3
00003295_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,151.6959076,-39.13205338,-0.29292,-0.01463,-7.970763288,-0.398102782,-4.184433035,7.572660506,1.156098297,0.864978353,12.07467199,3.331219588,1.840283534,1.922773895,13.55420965,14.44185114,-2728.849047,-2728.562437,-2728.870252,7.799059354,0.577017737,3.611020809,4.188038546,2.42862999,0.411754777,62.6
00003296_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-83.7787323,-82.49842834,-0.27961,0.03332,-7.608579554,0.906683848,-3.350947853,8.515263402,0.65933671,1.516675751,14.21135349,3.693403322,1.743635984,1.867367124,13.4575621,14.38644437,-1380.430449,-1380.156446,-1380.402664,7.456005234,-0.756068749,4.106036992,3.349968243,1.36655944,0.73176473,50.2
00003297_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-190.0446472,14.6734724,-0.28258,0.03456,-7.689397412,0.940425984,-3.374485714,8.629823396,0.659755902,1.515712095,14.20819401,3.612585464,1.827483733,1.927473481,13.54140985,14.44655073,-1789.173326,-1788.89687,-1789.145194,7.522754798,-0.765511105,4.144132952,3.378621847,1.377258611,0.726080049,48.8
00003298_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-60.11632919,-85.00333405,-0.2818,0.03397,-7.66817252,0.924371258,-3.371900631,8.592543778,0.661603488,1.511479335,14.19431631,3.633810356,1.735041689,1.860925258,13.4489678,14.3800025,-1305.204593,-1304.92797,-1305.175521,7.527299102,-0.791089821,4.159194462,3.368104641,1.363741101,0.733277012,54.4
00003299_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C)cc1,127.59021,9.706983566,-0.28362,0.03618,-7.717697268,0.984508452,-3.366594408,8.70220572,0.651211789,1.535598736,14.27339516,3.584285608,1.534356756,1.71719617,13.24828287,14.23627342,-843.109257,-842.82911,-843.07793,7.623192076,-0.852451528,4.237821802,3.385370274,1.352196061,0.739537726,32.4
00003300_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)cc1,19.96052551,156.0335083,-0.28271,0.03739,-7.692934894,1.017434246,-3.337750324,8.71036914,0.639500867,1.563719539,14.36559316,3.609047982,1.674644189,1.815548499,13.3885703,14.33462574,-1038.479265,-1038.200957,-1038.448399,7.573150311,-0.839907072,4.206528692,3.366621619,1.347208347,0.742275686,33.8
00003301_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,192.4710388,31.87337875,-0.28476,0.03495,-7.748718264,0.95103843,-3.398839917,8.699756694,0.663933095,1.506175859,14.17692812,3.553264612,1.814849556,1.917593797,13.52877567,14.43667104,-1562.949848,-1562.669687,-1562.921733,7.623573035,-0.765048511,4.194310773,3.429262262,1.401879868,0.713327884,35.1
00003302_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)cc1,24.24115372,-24.32488441,-0.28625,0.03359,-7.78926325,0.914030926,-3.437616162,8.703294176,0.678892649,1.472986932,14.06811356,3.512719626,1.657769768,1.797129085,13.37169588,14.31620633,-1149.369865,-1149.087926,-1149.342645,7.671954905,-0.740694308,4.206324606,3.465630298,1.427682655,0.70043577,31
00003303_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)cc1,17.19700432,-24.04027367,-0.28409,0.03554,-7.730486626,0.967093156,-3.381696735,8.697579782,0.657416954,1.521104673,14.22587433,3.57149625,1.646026203,1.791680021,13.35995232,14.31075727,-1074.159412,-1073.879738,-1074.130119,7.610321084,-0.79710354,4.203712312,3.406608772,1.380325586,0.724466756,32.4
00003304_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)cc1,49.67848969,-35.59093094,-0.28419,0.03456,-7.733207766,0.940425984,-3.396390891,8.67363375,0.664973379,1.503819599,14.16920279,3.56877511,1.615603725,1.770682618,13.32952984,14.28975986,-1034.8386,-1034.558866,-1034.810103,7.611953768,-0.775443266,4.193698517,3.418255251,1.393098349,0.71782441,35.5
00003305_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)(C)C)cc1,-22.61058617,57.60749435,-0.27729,0.04461,-7.545449106,1.213900554,-3.165774276,8.75934966,0.57208167,1.748002168,14.96978966,3.75653377,1.725410553,1.854373478,13.43933667,14.37345072,-1092.861429,-1092.589886,-1092.823255,7.38906519,-1.038767984,4.213916587,3.175148603,1.196223091,0.835964468,36.3
00003306_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)C)cc1,10.26567841,41.28455353,-0.27689,0.04466,-7.534564546,1.215261124,-3.159651711,8.74982567,0.570491305,1.752875093,14.98576623,3.76741833,1.699608309,1.836626327,13.41353442,14.35570357,-1053.542522,-1053.271154,-1053.501201,7.384303195,-1.124402259,4.254352727,3.129950468,1.151360801,0.868537472,35.2
00003307_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-140.4866791,-34.54204941,-0.27744,0.03428,-7.549530816,0.932806792,-3.308362012,8.482337608,0.645179413,1.549956461,14.32046897,3.75245206,1.806438307,1.915492792,13.52036442,14.43457004,-1536.260702,-1535.989916,-1536.232428,7.36846616,-0.769375124,4.068920642,3.299545518,1.337824154,0.747482393,46.5
00003308_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-140.3681793,-98.8061142,-0.2854,-0.01452,-7.76613356,-0.395109528,-4.080621544,7.371024032,1.12952231,0.885330012,12.14139776,3.535849316,1.902014217,1.973694359,13.61594033,14.4927716,-2860.646415,-2860.368132,-2860.669104,7.572470026,0.617399455,3.477535286,4.09493474,2.410973455,0.414770224,56.8
00003309_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-133.9230042,-23.94353104,-0.28164,0.03699,-7.663818696,1.006549686,-3.328634505,8.670368382,0.638946766,1.565075612,14.37003923,3.63816418,1.814644335,1.91607196,13.52857045,14.43514921,-1512.236983,-1511.96215,-1512.208012,7.478590696,-0.788341469,4.133466083,3.345124613,1.353568465,0.738787897,51.7
00003310_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-153.3239594,19.00362015,-0.27739,0.04015,-7.548170246,1.09253771,-3.227816268,8.640707956,0.602890291,1.658676571,14.67692313,3.75381263,1.886211437,1.977171365,13.60013755,14.49624861,-1920.975792,-1920.705832,-1920.94302,7.345989544,-0.891772001,4.118880772,3.227108772,1.264206419,0.791010064,48.7
00003311_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-139.0539398,-25.17669678,-0.27681,0.03886,-7.532387634,1.057435004,-3.237476315,8.589822638,0.610097166,1.639083176,14.61268343,3.769595242,1.807954892,1.915613733,13.52188101,14.43469098,-1437.006367,-1436.736397,-1436.972818,7.346261658,-0.912915259,4.129588458,3.2166732,1.252786637,0.798220519,46.7
00003312_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C)cc1,20.21327019,-20.21883583,-0.27715,0.04393,-7.54163951,1.195396802,-3.173121354,8.737036312,0.576207925,1.735484634,14.92874916,3.760343366,1.644756505,1.796960067,13.35868262,14.31603731,-974.909408,-974.637201,-974.868354,7.40713356,-1.117136816,4.262135188,3.144998372,1.160335645,0.861819599,30.8
00003313_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc1,-37.41687393,70.76735687,-0.27787,0.04568,-7.561231718,1.243016752,-3.159107483,8.80424847,0.566769561,1.764385507,15.02350473,3.740751158,1.754003469,1.877188907,13.46792958,14.39626615,-1170.288902,-1170.016933,-1170.247418,7.400657247,-1.128837718,4.264747482,3.135909764,1.152932277,0.867353634,40.1
00003314_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,158.7710114,68.62697601,-0.27861,0.04377,-7.581368154,1.191042978,-3.195162588,8.772411132,0.581884718,1.718553466,14.87323795,3.720614722,1.876092909,1.96898063,13.59001902,14.48805788,-1694.748107,-1694.476244,-1694.711596,7.397772838,-0.993515425,4.195644132,3.202128706,1.221937315,0.818372585,65.1
00003315_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc1,-41.83712387,-76.81041718,-0.27857,0.04383,-7.580279698,1.192675662,-3.193802018,8.77295536,0.581353199,1.720124704,14.87838947,3.721703178,1.741941629,1.866108633,13.45586774,14.38518588,-1281.175398,-1280.902579,-1281.135794,7.423786937,-1.077680286,4.250733611,3.173053325,1.184297621,0.844382343,33.9
00003316_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc1,-44.41740417,-78.09244537,-0.27823,0.04241,-7.571027822,1.154035474,-3.208496174,8.725063296,0.589935416,1.695100806,14.79634511,3.730955054,1.733894728,1.859552548,13.44782084,14.37862979,-1205.959911,-1205.687574,-1205.922558,7.410671042,-1.016427424,4.213549233,3.197121809,1.212942735,0.82444123,32.6
00003317_LB-C,COc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc1,-27.66113281,-100.7392654,-0.27869,0.03868,-7.583545066,1.052536952,-3.265504057,8.636082018,0.617381628,1.619743697,14.54927623,3.71843781,1.708394362,1.840409303,13.42232048,14.35948655,-1166.640371,-1166.367595,-1166.606019,7.422616846,-0.934766013,4.17869143,3.243925417,1.259132469,0.794197612,31.3
00003318_LB-C,COc1ccc(N2[C]N3C=CC=CC3=N2)cc1,60.38263702,-119.8820419,-0.2834,-0.00103,-7.71171076,-0.028027742,-3.869869251,7.683683018,0.974525367,1.026140554,12.60306492,3.590272116,1.504258554,1.690011345,13.21818467,14.20908859,-741.421383,-741.141773,-741.424999,7.608579554,0.098396422,3.755091566,3.853487988,1.977231369,0.505757705,30.2
00003319_LB-C,COc1ccc(N2[C]N3CCCC3=N2)cc1,109.9006577,-47.40279007,-0.27644,0.04837,-7.522319416,1.316215418,-3.103051999,8.838534834,0.544713116,1.835828751,15.25774145,3.77966346,1.491472045,1.701339861,13.20539816,14.22041711,-704.537961,-704.264655,-704.482348,7.437038888,-1.513307588,4.475173238,2.96186565,0.980146205,1.020255953,29.3
00003320_LB-C,COc1ccc(N2[C]N3CCOC3=N2)cc1,102.4233627,-109.4749222,-0.27647,0.04871,-7.523135758,1.325467294,-3.098834232,8.848603052,0.542615232,1.842926517,15.28101247,3.778847118,1.463974624,1.67090807,13.17790074,14.18998532,-740.431036,-740.157111,-740.375837,7.453882745,-1.502042069,4.477962407,2.975920338,0.988853976,1.011271658,29.1
00003321_LB-C,COc1ccc(N2[C]N3CCOCC3=N2)cc1,109.04039,-45.13355255,-0.28117,0.04508,-7.651029338,1.226689912,-3.212169713,8.87771925,0.581119653,1.720816005,14.880656,3.650953538,1.507213318,1.702818651,13.22113943,14.2218959,-779.756735,-779.478666,-779.705281,7.566646787,-1.400135376,4.483391081,3.083255706,1.060186985,0.94322984,30.1
00003322_LB-C,COc1ccc(N2[C]N3CC[C@@H](C#N)C3=N2)cc1,106.1879654,-53.82748795,-0.28699,0.03618,-7.809399686,0.984508452,-3.412445617,8.793908138,0.662093856,1.510359886,14.19064604,3.49258319,1.511834392,1.696664834,13.22576051,14.21574208,-796.768251,-796.484681,-796.721529,7.716336698,-1.271371031,4.493853864,3.222482834,1.155399789,0.865501283,29.1
00003324_LB-C,COc1ccc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)cc1,102.0293121,-10.75106716,-0.28414,0.03963,-7.731847196,1.078387782,-3.326729707,8.810234978,0.628083733,1.592144403,14.45878807,3.57013568,1.536170158,1.717730441,13.25009627,14.23680769,-1041.642128,-1041.361369,-1041.592946,7.639845453,-1.338311075,4.489078264,3.150767189,1.10572074,0.904387486,29.1
00003325_LB-C,COc1ccc(N2[C]N3CC[C@@H](C)C3=N2)cc1,122.472023,14.42212105,-0.2765,0.04872,-7.5239521,1.325739408,-3.099106346,8.849691508,0.542643782,1.842829555,15.28069457,3.778030776,1.532566473,1.723997381,13.24649259,14.24307463,-743.85684,-743.58389,-743.813383,7.42735163,-1.18252581,4.30493872,3.12241291,1.132357859,0.883113048,29.2
00003326_LB-C,COc1ccc(N2[C]N3CC[C@@H](CCO)C3=N2)cc1,82.41105652,38.08319473,-0.28003,0.04548,-7.620008342,1.237574472,-3.191216935,8.857582814,0.574867079,1.739532556,14.94202084,3.681974534,1.581606515,1.74991816,13.29553263,14.26899541,-858.396076,-858.119917,-858.344294,7.514673013,-1.409060715,4.461866864,3.052806149,1.044363903,0.957520647,29.2
00003327_LB-C,COc1ccc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc1,18.99230385,-20.4125042,-0.27692,0.0385,-7.535380888,1.0476389,-3.243870994,8.583019788,0.612995151,1.631334274,14.58727757,3.766601988,1.645542645,1.796495427,13.35946876,14.31557267,-974.906455,-974.634131,-974.869591,7.410317294,-1.00312105,4.206719172,3.203598122,1.219839085,0.819780258,29.3
00003328_LB-C,COc1ccc(N2[C]N3CC[C@@H](Cl)C3=N2)cc1,113.8541031,-49.01293564,-0.28333,0.03226,-7.709805962,0.877839764,-3.415983099,8.587645726,0.679402767,1.471880965,14.06448749,3.592176914,1.494279799,1.690369772,13.20820591,14.20944702,-1164.142868,-1163.863068,-1164.1146,7.61374972,-0.769211855,4.191480788,3.422268932,1.39711062,0.715762936,29.2
00003329_LB-C,COc1ccc(N2[C]N3CC[C@@H](F)C3=N2)cc1,113.8752365,-49.00630951,-0.28368,0.03647,-7.719329952,0.992399758,-3.363465097,8.71172971,0.649291119,1.540141196,14.28828825,3.582652924,1.495396426,1.69220752,13.20932254,14.21128477,-803.785542,-803.50491,-803.753215,7.636389605,-0.879662928,4.258026266,3.378363338,1.340214707,0.746149102,29.3
00003330_LB-C,COc1ccc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc1,43.48849869,-27.16202545,-0.27801,0.0437,-7.565041314,1.18913818,-3.187951567,8.754179494,0.580467604,1.722749027,14.88699368,3.736941562,1.611121232,1.775819767,13.32504735,14.29489701,-935.587603,-935.314239,-935.546703,7.43861715,-1.11294626,4.275781705,3.162835445,1.169789379,0.854854744,29.1
00003331_LB-C,COc1ccc(N2[C]OC(C#N)=N2)cc1,65.30196381,-168.9198608,-0.30987,-0.02251,-8.431996518,-0.612528614,-4.522262566,7.819467904,1.307688641,0.764708026,11.74592163,2.869986358,1.433097806,1.577446928,13.14702392,14.09652417,-699.877733,-699.569648,-699.89871,8.383424169,0.570813538,3.906305316,4.477118853,2.565671601,0.389761495,27.6
00003332_LB-C,COc1ccc(N2[C]OC(C(C)C)=N2)cc1,109.9031525,-39.27905273,-0.29087,0.03752,-7.914979918,1.020971728,-3.447004095,8.935951646,0.664833344,1.504136351,14.1702413,3.387002958,1.514750681,1.689791024,13.2286768,14.20886827,-725.613624,-725.324814,-725.580483,7.858924434,-0.901813007,4.380368721,3.478555713,1.381202203,0.724006954,27.5
00003333_LB-C,COc1ccc(N2[C]OC(C(F)(F)F)=N2)cc1,69.77671814,-157.7129517,-0.30666,0.01521,-8.344647924,0.413885394,-3.965381265,8.758533318,0.897653066,1.114016136,12.89117736,2.957334952,1.431631489,1.608401152,13.1455576,14.1274784,-944.745065,-944.439566,-944.730267,8.313055489,-0.402674297,4.357864893,3.955190596,1.794862052,0.557145881,27.5
00003334_LB-C,COc1ccc(N2[C]OC(C)=N2)cc1,124.109314,-119.8253021,-0.29187,0.03659,-7.942191318,0.995665126,-3.473263096,8.937856444,0.674857367,1.481794597,14.09699072,3.359791558,1.427987687,1.634278534,13.1419138,14.15335578,-646.980531,-646.689861,-646.947215,7.909537638,-0.906575002,4.40805632,3.501481318,1.390677719,0.719073863,27.5
00003335_LB-C,COc1ccc(N2[C]OC(CCO)=N2)cc1,108.8169937,-104.6088257,-0.29235,0.03875,-7.95525279,1.05444175,-3.45040552,9.00969454,0.660693778,1.513560492,14.20113967,3.346730086,1.485974892,1.671498307,13.19990101,14.19057555,-761.517215,-761.226615,-761.482433,7.90763284,-0.946466915,4.427049877,3.480582963,1.368231452,0.730870496,27.3
00003336_LB-C,COc1ccc(N2[C]OC(Cc3ccccc3)=N2)cc1,74.0691452,-73.96212769,-0.29274,0.03585,-7.965865236,0.97552869,-3.495168273,8.941393926,0.683126219,1.46385832,14.03818412,3.33611764,1.564558165,1.716490457,13.27848428,14.2355677,-878.027386,-877.737363,-877.994605,7.891931862,-0.892016903,4.391974383,3.499957479,1.394555306,0.717074465,27.5
00003337_LB-C,COc1ccc(N2[C]OC(Cl)=N2)cc1,65.0610199,-168.3758087,-0.29978,0.02602,-8.157433492,0.708040628,-3.724696432,8.86547412,0.782437765,1.27805692,13.42900812,3.144549384,1.385675181,1.585788671,13.0996013,14.10486592,-1067.256133,-1066.957705,-1067.234081,8.120643679,-0.600065793,4.360354736,3.760288943,1.621401674,0.616750319,27.6
00003338_LB-C,COc1ccc(N2[C]OC(F)=N2)cc1,65.12724304,-168.399704,-0.30158,0.02282,-8.206414012,0.620964148,-3.792724932,8.82737816,0.814781136,1.227323456,13.26267133,3.095568864,1.390156872,1.586232988,13.10408299,14.10531023,-706.902435,-706.601113,-706.881916,8.199393471,-0.558350717,4.378872094,3.820521377,1.666683027,0.59999411,27.5
00003339_LB-C,COc1ccc(N2[C]OC(c3ccccc3)=N2)cc1,66.73847198,-104.865097,-0.28965,0.00045,-7.88178201,0.01224513,-3.93476844,7.89402714,0.980640325,1.019741871,12.58208593,3.420200866,1.541035969,1.68384978,13.25496208,14.20292703,-838.713428,-838.427123,-838.717623,7.790759877,0.114151823,3.838304027,3.95245585,2.035001284,0.491400181,27.5
00003340_LB-C,COc1ccc(N2[C]OC=N2)cc1,64.89615631,-168.3972778,-0.29692,0.03163,-8.079608888,0.860696582,-3.609456153,8.94030547,0.728620167,1.372457209,13.73851273,3.222373988,1.38027733,1.600974917,13.09420344,14.12005216,-607.65204,-607.355463,-607.62253,8.070275378,-0.803008414,4.436641896,3.633633482,1.487982644,0.672050849,27.6
00003341_LB-C,COc1ccc(N2[C]SC(C#N)=C2C#N)cc1,60.90983963,-154.8258972,-0.32033,-0.04483,-8.716627762,-1.219887062,-4.968257412,7.4967407,1.646287547,0.6074273,11.23025467,2.585355114,1.499877545,1.582558969,13.21380366,14.10163622,-1099.060476,-1098.743746,-1099.108169,8.618666722,1.2977933,3.660436711,4.958230011,3.358075386,0.297789622,29
00003342_LB-C,COc1ccc(N2[C]SC(C(C)C)=C2C(C)C)cc1,32.28437424,116.2604675,-0.29195,0.03956,-7.94436823,1.076482984,-3.433942623,9.020851214,0.653594747,1.530000056,14.2550391,3.357614646,1.625929954,3.031031927,13.33985607,15.55010917,-1150.501093,-1150.218885,-1150.466227,7.679274771,-0.948752672,4.314013722,3.365261049,1.312580657,0.761857943,28.4
00003343_LB-C,COc1ccc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)cc1,20.55206299,-143.3934174,-0.31529,0.00145,-8.579482306,0.03945653,-4.270012888,8.618938836,1.057729403,0.945421387,12.33841578,2.72250057,1.503067906,1.634019746,13.21699402,14.15309699,-1588.783216,-1588.470959,-1588.785466,8.49695013,0.06122565,4.21786224,4.27908789,2.17060114,0.460701868,28.5
00003344_LB-C,COc1ccc(N2[C]SC(C)=C2C)cc1,115.8719482,-96.38124847,-0.29386,0.04268,-7.996342004,1.161382552,-3.417479726,9.157724556,0.637667556,1.568215272,14.38033305,3.305640872,1.482204301,2.892834071,13.19613042,15.41191132,-993.236728,-992.949231,-993.197242,7.823195866,-1.07446934,4.448832603,3.374363263,1.279698344,0.78143416,28.5
00003345_LB-C,COc1ccc(N2[C]SC(CCO)=C2CCO)cc1,77.78938293,18.55068207,-0.2999,0.03614,-8.16069886,0.983419996,-3.588639432,9.144118856,0.704186657,1.42007803,13.89464429,3.141284016,1.583867972,2.882735286,13.29779409,15.40181253,-1222.315209,-1222.023802,-1222.283625,7.92959244,-0.859444858,4.394518649,3.535073791,1.421856147,0.703306029,28.3
00003346_LB-C,COc1ccc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc1,-47.41706085,-45.28954315,-0.29554,0.03898,-8.042057156,1.060700372,-3.490678392,9.102757528,0.669293651,1.494112485,14.13737665,3.25992572,1.700492717,3.046840707,13.41441883,15.56591795,-1455.338698,-1455.053918,-1455.305308,7.749262492,-0.908588646,4.328925569,3.420336923,1.351224973,0.740069211,27.6
00003347_LB-C,COc1ccc(N2[C]SC(Cl)=C2Cl)cc1,62.02781296,-160.3730316,-0.30748,0.02891,-8.366961272,0.786681574,-3.790139849,9.153642846,0.784669028,1.274422672,13.41709273,2.935021604,1.402004357,1.574010682,13.11593047,14.09308793,-1833.802281,-1833.49799,-1833.778138,8.280184117,-0.65696483,4.468574474,3.811609644,1.625615525,0.615151606,28.6
00003348_LB-C,COc1ccc(N2[C]SC(F)=C2F)cc1,61.86006546,-159.3914032,-0.30779,0.0256,-8.375396806,0.69661184,-3.839392483,9.072008646,0.812440509,1.230859354,13.27426427,2.92658607,1.402672155,1.57481164,13.11659827,14.09388889,-1113.079074,-1112.77292,-1113.056995,8.330878956,-0.600800501,4.465839728,3.865039227,1.672532955,0.597895544,29
00003349_LB-C,COc1ccc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc1,-24.55106926,-68.48030853,-0.29049,0.01328,-7.904639586,0.361367392,-3.771636097,8.266006978,0.860466177,1.162160729,13.04902617,3.39734329,1.653311006,2.185932406,13.36723712,14.70500965,-1376.70568,-1376.423836,-1376.700268,7.669369822,-0.147268097,3.908318959,3.761050862,1.809665963,0.552588168,29
00003350_LB-C,COc1ccc(N2[C]SC=C2)cc1,128.4385529,-117.5742874,-0.29727,0.03753,-8.089132878,1.021243842,-3.533944518,9.11037672,0.685414239,1.458971732,14.02216276,3.212849998,1.391884369,1.589265982,13.10581048,14.10834323,-914.595998,-914.300664,-914.562163,8.036451608,-0.920697719,4.478574663,3.557876944,1.413227344,0.707600235,29.3
00003351_LB-C,C[C@@H]1CCC2=NN(C)[C]N21,-12.94411659,-183.7419434,-0.30581,0.08312,-8.321518234,2.261811568,-3.029853333,10.5833298,0.433701462,2.305733522,16.79839027,2.980464642,1.354198158,1.627106182,13.06812427,14.14618343,-437.591638,-437.258163,-437.509062,9.074321615,-2.247008566,5.660665091,3.413656524,1.029300504,0.971533576,27.5
00003352_LB-C,C[C@@H]1CCC2=NN(C3CCCCC3)[C]N21,-61.91387177,131.8992004,-0.30241,0.0865,-8.228999474,2.3537861,-2.937606687,10.58278557,0.407715577,2.452690201,17.2802084,3.072983402,1.550078729,3.019069022,13.26400484,15.53814627,-632.975094,-632.67645,-632.89262,8.126521342,-2.244233004,5.185377173,2.941144169,0.834107986,1.198885536,33.6
00003353_LB-C,C[C@@H]1CCC2=NN(Cc3ccccc3)[C]N21,120.0769806,4.144822121,-0.30888,0.05395,-8.405057232,1.46805503,-3.468501101,9.873112262,0.609255702,1.641346969,14.6201056,2.896925644,1.522952753,2.866946673,13.23687887,15.38602392,-668.641399,-668.335907,-668.588806,8.312865009,-1.43112916,4.871997084,3.440867924,1.215063542,0.823002226,28.5
00003354_LB-C,C[C@@H]1CCC2=NN(Cc3ccccn3)[C]N21,118.117012,-33.53631973,-0.31175,0.03703,-8.48315395,1.007638142,-3.737757904,9.490792092,0.736020451,1.3586579,13.69326976,2.818828926,1.511669564,1.617990127,13.22559568,14.13706737,-684.681267,-684.350237,-684.643849,9.007789742,-1.018196165,5.012992954,3.994796788,1.591703951,0.628257535,27.3
00003355_LB-C,C[C@@H]1CCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,117.981987,-67.48754883,-0.31729,0.02029,-8.633905106,0.552119306,-4.0408929,9.186024412,0.888785763,1.125130534,12.92761747,2.66807777,1.501986805,2.646757752,13.21591292,15.165835,-2008.146079,-2007.834579,-2008.130334,8.4763511,-0.428443493,4.452397297,4.023953803,1.818369199,0.549943323,31.6
00003356_LB-C,C[C@@H]1CCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,104.1657486,-75.4793396,-0.32573,0.02365,-8.863569322,0.64354961,-4.110009856,9.507118932,0.888396429,1.125623615,12.92923411,2.438413554,1.492216946,2.439648823,13.20614306,14.95872607,-1125.557242,-1125.235322,-1125.535015,8.759893888,-0.604827788,4.682360838,4.07753305,1.775415901,0.563248307,31.2
00003357_LB-C,C[C@@H]1CCC2=NN(c3c(F)cccc3F)[C]N21,111.679184,-67.11941528,-0.31343,0.0366,-8.528869102,0.99593724,-3.766465931,9.524806342,0.744701,1.342820811,13.64134564,2.773113774,1.484890355,1.609877632,13.19881647,14.12895488,-827.824209,-827.494212,-827.789014,8.979680366,-0.957705223,4.968692794,4.010987571,1.618939021,0.61768849,29.3
00003358_LB-C,C[C@@H]1CCC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,91.73057556,127.7883682,-0.29002,0.04415,-7.891850228,1.20138331,-3.345233459,9.093233538,0.615324947,1.625157576,14.5670264,3.410132648,1.734596003,1.924338299,13.44852212,14.44341554,-943.864334,-943.584541,-943.829047,7.61355924,-0.960208672,4.286883956,3.326675284,1.290770704,0.774730939,36.2
00003360_LB-C,C[C@@H]1CCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,116.1984406,-64.27301025,-0.31389,0.02142,-8.541386346,0.582868188,-3.979259079,9.124254534,0.867714878,1.152452292,13.0171957,2.76059653,1.496277216,1.687395051,13.21020333,14.2064723,-1548.547992,-1548.225509,-1548.532698,8.775213906,-0.416171152,4.595692529,4.179521377,1.900518674,0.526172152,31.6
00003361_LB-C,C[C@@H]1CCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,111.3641739,-69.10063934,-0.3113,0.02509,-8.47090882,0.682734026,-3.894087397,9.153642846,0.828299558,1.207292687,13.19699764,2.831074056,1.495419387,1.648383544,13.2093455,14.16746079,-927.078448,-926.769335,-927.057223,8.411397488,-0.577561965,4.494479727,3.916917762,1.706787624,0.585895975,31
00003362_LB-C,C[C@@H]1CCC2=NN(c3cc(F)cc(F)c3)[C]N21,111.613327,-66.35692596,-0.31291,0.02587,-8.514719174,0.703958918,-3.905380128,9.218678092,0.827233243,1.208848905,13.20209992,2.787263702,1.493413534,1.678577906,13.20733965,14.19765515,-827.837831,-827.528132,-827.815767,8.427343369,-0.60039233,4.513867849,3.91347552,1.696470871,0.589458986,32.9
00003363_LB-C,C[C@@H]1CCC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,98.53824615,-54.13110733,-0.33954,-0.04528,-9.239358756,-1.232132192,-5.235745474,8.007226564,1.711768142,0.584191267,11.15407207,2.06262412,1.600489287,1.6322962,13.3144154,14.15137345,-1038.366312,-1038.033941,-1038.411429,9.044280229,1.227696734,3.908291748,5.135988482,3.374668447,0.296325407,33.3
00003364_LB-C,C[C@@H]1CCC2=NN(c3ccc(Br)cc3)[C]N21,115.3067627,-58.05548096,-0.29804,0.02958,-8.110085656,0.804913212,-3.652586222,8.914998868,0.748255065,1.336442675,13.62043402,3.19189722,1.492640946,1.654594658,13.20656706,14.1736719,-3202.941354,-3202.647088,-3202.899969,8.007389832,-1.126143789,4.566766811,3.440623022,1.296090568,0.77155102,30.9
00003366_LB-C,C[C@@H]1CCC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-32.71897888,119.1045837,-0.28897,0.0434,-7.863278258,1.18097476,-3.341151749,9.044253018,0.617148536,1.620355461,14.55128199,3.438704618,1.6263003,1.788901535,13.34022641,14.30797878,-786.594862,-786.31311,-786.558254,7.666866373,-0.996154931,4.331510652,3.335355721,1.284147573,0.778726698,32.6
00003367_LB-C,C[C@@H]1CCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,103.6376648,-11.75626945,-0.31475,0.01883,-8.56478815,0.512390662,-4.026198744,9.077178812,0.892913793,1.119928943,12.91056333,2.737194726,1.54209139,1.683077589,13.2560175,14.20215484,-966.432382,-966.12281,-966.392099,8.423887521,-1.096156826,4.760022173,3.663865347,1.410067936,0.709185688,32.7
00003368_LB-C,C[C@@H]1CCC2=NN(c3ccc(Cl)cc3)[C]N21,115.579155,-58.93701172,-0.29767,0.03118,-8.100017438,0.848451452,-3.625782993,8.94846889,0.73455596,1.361366668,13.70215084,3.201965438,1.49176595,1.658582531,13.20569207,14.17765978,-1088.938427,-1088.644118,-1088.894761,8.008559923,-1.188212992,4.598386458,3.410173465,1.264496054,0.790828881,32.7
00003369_LB-C,C[C@@H]1CCC2=NN(c3ccc(F)cc3)[C]N21,114.3601532,-58.93616867,-0.29759,0.03918,-8.097840526,1.066142652,-3.515848937,9.163983178,0.674444371,1.482701973,14.09996568,3.20414235,1.487472895,1.667283055,13.20139901,14.1863603,-728.582061,-728.286939,-728.535336,8.030682791,-1.271452665,4.651067728,3.379615063,1.227868378,0.81441954,32.7
00003370_LB-C,C[C@@H]1CCC2=NN(c3ccc(O)cc3)[C]N21,113.2956467,-52.94298172,-0.27983,0.04803,-7.614566062,1.306963542,-3.15380126,8.921529604,0.557441539,1.793910087,15.12030522,3.687416814,1.493945336,1.694399418,13.20787145,14.21347666,-704.558813,-704.280852,-704.515219,7.563707955,-1.186253772,4.374980863,3.188727092,1.162059993,0.860540769,30.9
00003371_LB-C,C[C@@H]1CCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,102.4678955,-55.07535553,-0.32282,-0.02467,-8.784384148,-0.671305238,-4.727844693,8.11307891,1.377560584,0.725920886,11.61875254,2.517598728,1.549375729,1.661838535,13.26330184,14.18091578,-833.850605,-833.53348,-833.873839,8.629415225,0.632229668,3.998592779,4.630822446,2.681507935,0.372924498,30.9
00003372_LB-C,C[C@@H]1CCC2=NN(c3ccccc3)[C]N21,114.6481781,-55.96509552,-0.29738,0.04042,-8.092126132,1.099884788,-3.496120672,9.19201092,0.664863209,1.504068787,14.17001979,3.209856744,1.48676417,1.708961556,13.20069028,14.2280388,-629.326285,-629.032373,-629.267949,7.997756997,-1.58740423,4.792580614,3.205176383,1.071777032,0.933029885,30.9
00003373_LB-C,C[C@@H]1CCN2[C]N(C)N=C12,-12.9341259,-183.7253265,-0.30568,0.08065,-8.317980752,2.19459941,-3.061690671,10.51258016,0.445844389,2.242935033,16.5924966,2.984002124,1.363038367,1.621956964,13.07696448,14.14103421,-437.588588,-437.255384,-437.509522,9.066947326,-2.151496552,5.609221939,3.457725387,1.065732911,0.938321403,24.2
00003374_LB-C,C[C@@H]1CCN2[C]N(C3CCCCC3)N=C12,-61.84347916,132.0189667,-0.30245,0.08423,-8.23008793,2.292016222,-2.969035854,10.52210415,0.41888836,2.387270919,17.06572209,3.071894946,1.552234752,2.984070261,13.26616087,15.50314751,-632.961659,-632.663425,-632.882127,8.115364668,-2.164177065,5.139770866,2.975593801,0.861337859,1.160984611,34.6
00003375_LB-C,C[C@@H]1CCN2[C]N(Cc3ccccc3)N=C12,120.0387497,4.089544296,-0.30858,0.05371,-8.396893812,1.461524294,-3.467684759,9.858418106,0.609876628,1.639675885,14.61462671,2.905089064,1.523097936,2.879733383,13.23702405,15.39881063,-668.638202,-668.332667,-668.585812,8.314035099,-1.425605246,4.869820172,3.444214927,1.217972742,0.821036436,26.8
00003376_LB-C,C[C@@H]1CCN2[C]N(Cc3ccccn3)N=C12,118.1222,-33.53101349,-0.31142,0.03662,-8.474174188,0.996481468,-3.73884636,9.470655656,0.738015012,1.354985987,13.68123088,2.827808688,1.511699586,2.807682337,13.2256257,15.32675958,-684.678035,-684.369024,-684.64103,8.408621925,-1.006957857,4.707789891,3.700832034,1.454627125,0.6874614,25.6
00003377_LB-C,C[C@@H]1CCN2[C]N([C@H](C)C3CCCCC3)N=C12,-44.36854553,164.1089172,-0.30358,0.08325,-8.260836812,2.26534905,-2.997743881,10.52618586,0.426862517,2.342674657,16.91950698,3.041146064,1.631702376,1.793900609,13.34562849,14.31297785,-711.604377,-711.283359,-711.514006,8.735349205,-2.459121429,5.597235317,3.138113888,0.879698477,1.136753133,30.4
00003378_LB-C,C[C@@H]1CCN2[C]N([C@H](C)c3cccc4ccccc34)N=C12,13.29776764,-3.332109213,-0.28495,0.01797,-7.75388843,0.488988858,-3.632449786,8.242877288,0.800369276,1.249423273,13.33512868,3.548094446,1.633315121,1.841435037,13.34724124,14.36051228,-861.593635,-861.312328,-861.579406,7.6547573,-0.387191011,4.020974155,3.633783145,1.641937928,0.609036422,31.5
00003379_LB-C,C[C@@H]1CCN2[C]N([C@H](C)c3ccccc3)N=C12,90.25829315,45.16436386,-0.30669,0.05757,-8.345464266,1.566560298,-3.389451984,9.912024564,0.579517569,1.725573225,14.89625321,2.95651861,1.558614989,2.899270317,13.2725411,15.41834756,-707.957802,-707.656,-707.902452,8.212454943,-1.50615099,4.859302966,3.353151976,1.156917798,0.864365646,32.7
00003380_LB-C,C[C@@H]1CCN2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,118.008316,-67.4965744,-0.3172,0.02011,-8.63145608,0.547221254,-4.042117413,9.178677334,0.890036363,1.123549601,12.92243416,2.670526796,1.491577652,2.658507767,13.20550377,15.17758501,-2008.143009,-2007.831163,-2008.130695,8.485766244,-0.33508118,4.410423712,4.075342532,1.882859544,0.531107062,28.4
00003381_LB-C,C[C@@H]1CCN2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,104.1663055,-75.48604584,-0.32567,0.02319,-8.861936638,0.631032366,-4.115452136,9.492969004,0.892078457,1.120977636,12.91400161,2.440046238,1.492709508,2.454066476,13.20663562,14.97314372,-1125.554154,-1125.231873,-1125.532416,8.769717203,-0.591521413,4.680619308,4.089097895,1.786165515,0.55985853,27.9
00003382_LB-C,C[C@@H]1CCN2[C]N(c3c(F)cccc3F)N=C12,111.7720718,-67.20713043,-0.3132,0.03654,-8.52261048,0.994304556,-3.764152962,9.516915036,0.744403384,1.343357676,13.64310582,2.779372396,1.4847597,1.609519007,13.19868581,14.12859625,-827.821692,-827.492568,-827.786567,8.955924814,-0.955800425,4.955862619,4.000062194,1.61429995,0.619463564,27.8
00003383_LB-C,C[C@@H]1CCN2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,91.73765564,127.6897659,-0.28875,0.04258,-7.85729175,1.158661412,-3.349315169,9.015953162,0.622114595,1.607420896,14.5088742,3.444691126,1.734262019,1.938579305,13.44818813,14.45765655,-943.86047,-943.581988,-943.826676,7.577885095,-0.919582052,4.248733573,3.329151522,1.304300407,0.76669454,33.5
00003384_LB-C,C[C@@H]1CCN2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,82.34992981,-8.700860977,-0.32709,0.01045,-8.900576826,0.28435913,-4.308108848,9.184935956,1.010339208,0.989766597,12.48380778,2.40140605,1.580726404,1.678462058,13.29465252,14.1975393,-1303.530796,-1303.210022,-1303.525194,8.728709624,-0.152438263,4.440573943,4.28813568,2.070465198,0.482983245,31.6
00003385_LB-C,C[C@@H]1CCN2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,116.1090546,-64.37479401,-0.31394,0.02126,-8.542746916,0.578514364,-3.982116276,9.12126128,0.869246563,1.150421575,13.01053771,2.75923596,1.496393822,1.673399339,13.21031994,14.19247658,-1548.545479,-1548.237895,-1548.530326,8.369791258,-0.412334344,4.391062801,3.978728457,1.80255679,0.554767542,30.1
00003386_LB-C,C[C@@H]1CCN2[C]N(c3cc(F)c(F)c(F)c3)N=C12,111.3895187,-69.1856842,-0.31135,0.02487,-8.47226939,0.676747518,-3.897760936,9.149016908,0.830282667,1.204409101,13.18754339,2.829713486,1.495647938,1.647643239,13.20957405,14.16672048,-927.075918,-926.766779,-927.054906,8.412104985,-0.571765937,4.491935461,3.920169524,1.710591039,0.584593265,29.5
00003387_LB-C,C[C@@H]1CCN2[C]N(c3cc(F)cc(F)c3)N=C12,111.3972702,-66.31252289,-0.31317,0.02565,-8.521794138,0.69797241,-3.911910864,9.219766548,0.829904235,1.204958305,13.18934404,2.780188738,1.492911884,1.676631768,13.206838,14.19570901,-827.834001,-827.524081,-827.812176,8.433357088,-0.593888805,4.513622946,3.919734141,1.701993711,0.587546237,29.5
00003388_LB-C,C[C@@H]1CCN2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,98.541008,-54.13458252,-0.33963,-0.04532,-9.241807782,-1.233220648,-5.237514215,8.008587134,1.71263387,0.583895961,11.15310387,2.060175094,1.600500047,1.631221162,13.31442616,14.15029841,-1038.363033,-1038.030605,-1038.408186,9.045831279,1.228676344,3.908577468,5.137253812,3.376084643,0.296201104,31.6
00003389_LB-C,C[C@@H]1CCN2[C]N(c3ccc(Br)cc3)N=C12,115.3214951,-58.05491638,-0.29814,0.02944,-8.112806796,0.801103616,-3.65585159,8.913910412,0.749685056,1.333893469,13.61207609,3.18917608,1.492621739,1.653808092,13.20654785,14.17288534,-3202.938064,-3202.64372,-3202.896803,8.009512322,-1.122769575,4.566140948,3.443371373,1.298339949,0.770214304,29.3
00003390_LB-C,C[C@@H]1CCN2[C]N(c3ccc(C#N)cc3)N=C12,105.8082733,-59.35606003,-0.31427,0.00165,-8.551726678,0.04489881,-4.253413934,8.596625488,1.052246031,0.950348085,12.35456865,2.750256198,1.518589625,1.671028014,13.23251574,14.19010526,-721.565885,-721.255872,-721.56734,8.435887748,0.039592587,4.198147581,4.237740168,2.138853075,0.467540296,29.3
00003391_LB-C,C[C@@H]1CCN2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-32.72008133,119.1032867,-0.2891,0.04309,-7.86681574,1.172539226,-3.347138257,9.039354966,0.619697675,1.613690095,14.52942865,3.435167136,1.626251893,1.788367729,13.34017801,14.30744497,-786.591806,-786.309932,-786.555458,7.670186164,-0.989079967,4.329633065,3.340553098,1.288711403,0.775968924,29.2
00003392_LB-C,C[C@@H]1CCN2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,103.682518,-11.77103901,-0.31499,0.01862,-8.571318886,0.506676268,-4.032321309,9.077995154,0.895550992,1.116631,12.89975056,2.73066399,1.542132697,1.681583456,13.25605881,14.2006607,-966.428546,-966.118771,-966.38846,8.429411435,-1.09079618,4.760103808,3.669307627,1.414235803,0.707095661,29.3
00003393_LB-C,C[C@@H]1CCN2[C]N(c3ccc(Cl)cc3)N=C12,115.5284576,-58.54391098,-0.29792,0.03099,-8.106820288,0.843281286,-3.631769501,8.950101574,0.736849163,1.357129858,13.68825986,3.195162588,1.491829468,1.657353483,13.20575558,14.17643073,-1088.934607,-1088.640067,-1088.891151,8.014845756,-1.182498598,4.598672177,3.416173579,1.268870825,0.788102288,29.3
00003394_LB-C,C[C@@H]1CCN2[C]N(c3ccc(F)cc3)N=C12,114.3956375,-58.76168442,-0.29786,0.039,-8.105187604,1.0612446,-3.521971502,9.166432204,0.676614575,1.477946289,14.0843735,3.196795272,1.487549859,1.665850416,13.20147597,14.18492766,-728.578261,-728.282897,-728.531766,8.03726795,-1.265194043,4.651230996,3.386036953,1.232495898,0.811361727,29.3
00003395_LB-C,C[C@@H]1CCN2[C]N(c3ccc(O)cc3)N=C12,113.3001175,-52.94537354,-0.28,0.04794,-7.619192,1.304514516,-3.157338742,8.923706516,0.558556465,1.790329291,15.10856508,3.682790876,1.493782562,1.693441944,13.20770868,14.21251919,-704.55556,-704.277442,-704.50203,7.567980145,-1.456626242,4.512303194,3.055676952,1.034633671,0.966525668,29.3
00003396_LB-C,C[C@@H]1CCN2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,102.4320526,-55.05284119,-0.32287,-0.02477,-8.785744718,-0.674026378,-4.729885548,8.11171834,1.378981392,0.725172947,11.61630032,2.516238158,1.549447495,1.661086501,13.26337361,14.18016375,-833.848081,-833.530947,-833.871411,8.629660128,0.634841962,3.997409083,4.632251045,2.683957195,0.372584183,29.3
00003397_LB-C,C[C@@H]1CCN2[C]N(c3ccccc3)N=C12,114.8933258,-55.90468216,-0.29744,0.04016,-8.093758816,1.092809824,-3.500474496,9.18656864,0.666915046,1.499441354,14.1548481,3.20822406,1.486735899,1.708092865,13.20066201,14.22717011,-629.323769,-629.02982,-629.26558,7.998763819,-1.583404155,4.791083987,3.207679832,1.073787261,0.931283166,29.2
00003398_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(C)[C]N21,-11.46550751,-182.395874,-0.32255,0.05765,-8.77703707,1.56873721,-3.60414993,10.34577428,0.627787557,1.592895541,14.46125078,2.524945806,1.398516704,2.533735303,13.11244282,15.05281255,-529.822224,-529.498769,-529.767516,8.801663387,-1.488681271,5.145172329,3.656491058,1.299269101,0.769663497,25.8
00003399_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(C3CCCCC3)[C]N21,-61.85680008,131.1860352,-0.31849,0.05665,-8.666558786,1.54152581,-3.562516488,10.2080846,0.621640799,1.608646025,14.51289096,2.63542409,1.567442193,2.648392362,13.28136831,15.16746961,-725.197944,-724.883296,-725.146255,8.562012587,-1.406530055,4.984271321,3.577741266,1.284062579,0.778778244,27.8
00003400_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccc3)[C]N21,125.1036606,-0.992035687,-0.32284,0.04843,-8.784928376,1.317848102,-3.733540137,10.10277648,0.689875797,1.449536285,13.99122731,2.5170545,1.536730453,2.503936459,13.25065657,15.0230137,-760.872979,-760.554394,-760.826372,8.669143869,-1.26824172,4.968692794,3.700451075,1.377961842,0.7257095,30.2
00003401_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccn3)[C]N21,118.9352493,-34.02904892,-0.32655,0.02939,-8.88588267,0.799743046,-4.043069812,9.685625716,0.843849122,1.185045969,13.12405865,2.416100206,1.531185023,2.424923704,13.24511114,14.94400095,-776.912626,-776.58996,-776.883066,8.780193592,-0.804368984,4.792281288,3.987912304,1.659277032,0.602672116,29.2
00003402_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,117.8348083,-68.69399261,-0.3312,0.01287,-9.01241568,0.350210718,-4.331102481,9.362626398,1.001772788,0.998230349,12.51155739,2.289567196,1.523528987,2.303879138,13.2374551,14.82295638,-2100.376434,-2100.051814,-2100.367406,8.833364668,-0.245664519,4.539514594,4.293850074,2.03074008,0.492431311,31.7
00003403_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,103.7545624,-76.13308716,-0.34085,0.01469,-9.27500569,0.399735466,-4.437635112,9.674741156,1.017732933,0.982576045,12.46023255,2.026977186,1.514270559,2.104013111,13.22819667,14.62309036,-1217.786041,-1217.449744,-1217.773285,9.151112186,-0.347108618,4.749110402,4.402001784,2.040131526,0.490164476,29.3
00003404_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)cccc3F)[C]N21,106.4788437,-65.17201233,-0.32773,0.02824,-8.917992122,0.768449936,-4.074771093,9.686442058,0.857061827,1.166776968,13.06416116,2.383990754,1.505222688,2.387195797,13.2191488,14.90627304,-920.055352,-919.732238,-920.028912,8.7923843,-0.719469416,4.755926858,4.036457442,1.712914135,0.583800425,31.1
00003405_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,92.37416077,128.3364258,-0.30336,0.03261,-8.254850304,0.887363754,-3.683743275,9.142214058,0.742159636,1.347419007,13.65642147,3.047132572,1.745753904,1.897019189,13.45968002,14.41609643,-1036.094969,-1035.802344,-1036.070892,7.962735925,-0.655168878,4.308952401,3.653783524,1.549115979,0.645529459,36
00003406_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,82.28281403,-9.318928719,-0.33934,-0.00006,-9.233916476,-0.001632684,-4.61777458,9.232283792,1.15485196,0.865911852,12.0777326,2.0680664,1.601081216,1.661048758,13.31500733,14.180126,-1395.762832,-1395.430276,-1395.768263,9.049314338,0.147785113,4.450764612,4.598549726,2.37562098,0.42094257,33.3
00003407_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,107.7807388,-62.5645256,-0.32497,0.00969,-8.842888658,0.263678466,-4.289605096,9.106567124,1.010299031,0.989805958,12.48393683,2.459094218,1.517819005,1.651435172,13.23174512,14.17051242,-1640.777983,-1640.459598,-1640.774714,8.663701589,-0.088954067,4.376327828,4.287373761,2.100113896,0.476164651,33.4
00003409_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3cc(F)cc(F)c3)[C]N21,106.4407654,-65.01786041,-0.32492,0.01297,-8.841528088,0.352931858,-4.244298115,9.194459946,0.979615257,1.020808927,12.58558443,2.460454788,1.514796994,1.65335995,13.22872311,14.1724372,-920.067442,-919.746018,-920.058855,8.746397034,-0.233664292,4.490030663,4.256366371,2.017431065,0.495679886,32.9
00003410_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,98.22899628,-54.7038765,-0.3526,-0.0512,-9.59473964,-1.39322368,-5.49398166,8.20151596,1.84013752,0.543437645,11.02045559,1.707243236,1.62042708,1.617584477,13.3343532,14.13666172,-1130.594229,-1130.249454,-1130.64551,9.381810435,1.395427803,3.993191316,5.388619119,3.635840824,0.275039543,33.3
00003411_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Br)cc3)[C]N21,106.3935623,-61.87790298,-0.30827,0.01728,-8.388458278,0.470212992,-3.959122643,8.85867127,0.884706725,1.130318072,12.94462555,2.913524598,1.508815806,1.638149768,13.22274192,14.15722701,-3295.17187,-3294.867286,-3295.160725,8.288157058,-0.303271053,4.295714055,3.992443002,1.855291218,0.53899894,32.6
00003412_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C#N)cc3)[C]N21,104.9757538,-60.95930862,-0.32546,-0.00771,-8.856222244,-0.209799894,-4.533011069,8.64642235,1.188248071,0.841575109,11.99794117,2.445760632,1.539472608,1.65027864,13.25339872,14.16935589,-813.797478,-813.476382,-813.808857,8.737471694,0.309638521,4.213916587,4.523555108,2.427972931,0.411866206,30.8
00003413_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-31.68048859,119.142395,-0.30022,0.03157,-8.169406508,0.859063898,-3.655171305,9.028470406,0.739897052,1.351539377,13.66993068,3.132576368,1.641755097,1.773673842,13.35568121,14.29275109,-878.824798,-878.532215,-878.777462,7.961593046,-1.28807883,4.624835938,3.336757108,1.203712753,0.830762985,30.7
00003414_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,100.6067657,-13.3170557,-0.32713,0.00744,-8.901665282,0.202452816,-4.349606233,9.104118098,1.039039376,0.962427433,12.39417249,2.400317594,1.553811129,1.660580163,13.26773724,14.17965741,-1058.661986,-1058.340477,-1058.659074,8.748710003,-0.079239597,4.4139748,4.334735203,2.128459057,0.469823461,32.7
00003415_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Cl)cc3)[C]N21,106.7263489,-61.98972702,-0.30851,0.01862,-8.394989014,0.506676268,-3.944156373,8.901665282,0.873789847,1.14443994,12.99092607,2.906993862,1.512783107,1.640540558,13.22670922,14.1596178,-1181.168442,-1180.863341,-1181.133557,8.302225351,-0.949269689,4.62574752,3.676477831,1.461005944,0.684459912,32.6
00003416_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(F)cc3)[C]N21,105.9424515,-62.46904373,-0.30963,0.02557,-8.425465782,0.695795498,-3.864835142,9.12126128,0.818798531,1.221301654,13.242928,2.876517094,1.507201667,1.645713771,13.22112778,14.16479102,-820.8123,-820.505351,-820.791021,8.352512019,-0.579031381,4.4657717,3.886740319,1.691393036,0.591228637,32.5
00003417_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(O)cc3)[C]N21,104.8723755,-58.0627327,-0.29041,0.03528,-7.902462674,0.960018192,-3.471222241,8.862480866,0.679797453,1.471026399,14.06168567,3.399520202,1.513618706,1.686548009,13.22754482,14.20562526,-796.789363,-796.501001,-796.759235,7.846733727,-0.819825059,4.333279393,3.513454334,1.424367117,0.702066193,30.7
00003418_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,102.4137344,-56.13428879,-0.33516,-0.03146,-9.120172824,-0.856070644,-4.988121734,8.26410218,1.505387875,0.664280626,11.41665629,2.181810052,1.566842392,1.639274811,13.28076851,14.15835206,-926.079536,-925.750515,-926.109947,8.953122039,0.827525885,4.062798077,4.890323962,2.943201705,0.339766044,30.9
00003419_LB-C,C[C@@H]1C[C@@H](C#N)C2=NN(c3ccccc3)[C]N21,105.560173,-59.34574509,-0.30966,0.02821,-8.426282124,0.767633594,-3.829324265,9.193915718,0.797468934,1.253967343,13.35002706,2.875700752,1.505888481,1.680729143,13.2198146,14.19980639,-721.556582,-721.250706,-721.53281,8.323314186,-0.646869401,4.485091794,3.838222393,1.642324373,0.608893113,30.8
00003420_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(C)N=C12,-66.26348114,135.7830658,-0.30436,0.08264,-8.282061704,2.248750096,-3.016655804,10.5308118,0.432075533,2.314410153,16.82683783,3.019921172,1.539284211,2.923342938,13.25321033,15.44242018,-594.861076,-594.559971,-594.782426,8.193488597,-2.14017661,5.166832604,3.026655993,0.886485707,1.128049773,35.3
00003421_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(C3CCCCC3)N=C12,57.72942352,97.07523346,-0.30179,0.08031,-8.212128406,2.185347534,-3.013390436,10.39747594,0.436669533,2.290061305,16.74700671,3.08985447,1.682726641,3.030163074,13.39665276,15.54924032,-790.236289,-789.941173,-790.162609,8.030519522,-2.004935952,5.017727737,3.012791785,0.904484541,1.105602091,31.5
00003422_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(Cc3ccccc3)N=C12,10.09710503,176.2696991,-0.30671,0.05286,-8.346008494,1.438394604,-3.453806945,9.784403098,0.609581509,1.640469707,14.61722937,2.955974382,1.656623318,2.883596211,13.37054943,15.40267346,-825.912514,-825.612962,-825.862055,8.151229293,-1.373060033,4.762144663,3.38908463,1.205958181,0.82921615,34.2
00003423_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(Cc3ccccn3)N=C12,8.802416801,175.9899292,-0.30936,0.03611,-8.418118704,0.982603654,-3.717757525,9.400722358,0.735141433,1.360282464,13.69859612,2.883864172,1.648049155,2.817879521,13.36197527,15.33695677,-841.952395,-841.649627,-841.91685,8.238741155,-0.967229213,4.602985184,3.635755971,1.43588573,0.696434249,32.9
00003424_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N([C@H](C)C3CCCCC3)N=C12,68.5118103,84.68743134,-0.3006,0.08386,-8.17974684,2.281948004,-2.948899418,10.46169484,0.415611806,2.406091418,17.12742774,3.122236036,1.727668713,2.999866082,13.44159483,15.51894333,-868.868125,-868.576545,-868.792234,7.934300012,-2.065100357,4.999700185,2.934599827,0.861239257,1.161117531,43.3
00003425_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-45.23126221,62.42834473,-0.28282,0.01945,-7.695928148,0.52926173,-3.583333209,8.225189878,0.780545925,1.281154597,13.43916429,3.606054728,1.7391985,1.8932338,13.45312461,14.41231105,-1018.867263,-1018.589006,-1018.852355,7.57176253,-0.405667551,3.98871504,3.583047489,1.609318939,0.621380869,42.1
00003426_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N([C@H](C)c3ccccc3)N=C12,42.07953262,173.9671936,-0.30495,0.05686,-8.29811643,1.547240204,-3.375438113,9.845356634,0.578627209,1.728228443,14.90495872,3.003866446,1.682831113,2.873787714,13.39675723,15.39286496,-865.230417,-864.935081,-865.176578,8.03650603,-1.465034565,4.750770298,3.285735733,1.136243033,0.880093405,43.8
00003427_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-29.41827965,129.8686523,-0.31491,0.01985,-8.569141974,0.54014629,-4.014497842,9.109288264,0.884602203,1.130451628,12.94506343,2.732840902,1.633419096,2.685442989,13.34734521,15.20452023,-2165.416931,-2165.111313,-2165.405794,8.316293645,-0.303053362,4.309673504,4.006620142,1.862438645,0.536930439,35.5
00003428_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,6.482790947,109.9453735,-0.32301,0.02335,-8.789554314,0.63538619,-4.077084062,9.424940504,0.881841877,1.133990147,12.95666496,2.512428562,1.6339155,1.702166072,13.34784161,14.22124332,-1282.826856,-1282.486854,-1282.80603,9.251930423,-0.566704616,4.90931752,4.342612903,1.920662776,0.520653606,39.1
00003429_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3c(F)cccc3F)N=C12,-26.31453514,125.3631897,-0.31095,0.03646,-8.46138483,0.992127644,-3.734628593,9.453512474,0.737686165,1.355590015,13.68321127,2.840598046,1.628533258,2.774242281,13.34245937,15.29331953,-985.095222,-984.79168,-985.061131,8.259802779,-0.927663837,4.593733308,3.666069471,1.462869573,0.683587942,34.7
00003430_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,92.59473419,73.93519592,-0.29053,0.0439,-7.905728042,1.19458046,-3.355573791,9.100308502,0.618653503,1.616413703,14.53835838,3.396254834,1.821197849,1.980914774,13.53512396,14.49999202,-1101.134832,-1100.855744,-1101.101142,7.594375203,-0.916752066,4.255563635,3.338811569,1.309775114,0.763489846,40.6
00003431_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,7.669431686,125.8940887,-0.32616,0.01026,-8.875270224,0.279188964,-4.29804063,9.154459188,1.008970212,0.991109537,12.4882108,2.426712652,1.699550125,1.770219271,13.41347624,14.28929652,-1460.804176,-1460.486243,-1460.800257,8.651402036,-0.106641477,4.379021756,4.27238028,2.084167911,0.47980779,43
00003432_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-28.7677784,129.7245178,-0.31326,0.02153,-8.524243164,0.585861442,-3.969190861,9.110104606,0.864670428,1.156510004,13.03049948,2.777739712,1.636757607,1.77925936,13.35068372,14.29833661,-1705.81886,-1705.497124,-1705.804968,8.75488699,-0.378020769,4.56645388,4.188433111,1.920852853,0.520602085,37.1
00003433_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-26.15680504,125.3287735,-0.31069,0.02524,-8.454309866,0.686815736,-3.883747065,9.141125602,0.82503468,1.212070262,13.21266159,2.84767301,1.636077134,1.7523071,13.35000325,14.27138435,-1084.349266,-1084.042455,-1084.329724,8.348756845,-0.531765179,4.440261012,3.908495833,1.720207397,0.581325253,36.6
00003434_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc(F)cc(F)c3)N=C12,-26.31485367,125.4529037,-0.31291,0.02539,-8.514719174,0.690897446,-3.911910864,9.20561662,0.831179879,1.203109009,13.18328086,2.787263702,1.634826448,1.770032814,13.34875256,14.28911006,-985.107313,-984.799417,-985.087636,8.378281214,-0.535438718,4.456859966,3.921421248,1.725154562,0.579658207,40.8
00003435_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-21.73795319,122.6742325,-0.33632,-0.04545,-9.151738048,-1.23675813,-5.194248089,7.914979918,1.704376605,0.586724787,11.16237857,2.150244828,1.714409023,2.201317195,13.42833514,14.72039444,-1195.636424,-1195.311621,-1195.68239,8.838344354,1.250799212,3.793772571,5.044571783,3.353878494,0.298162262,42.9
00003436_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(Br)cc3)N=C12,-27.42752457,129.1663818,-0.29772,0.02951,-8.101378008,0.803008414,-3.649184797,8.904386422,0.747752234,1.337341374,13.62338053,3.200604868,1.634251587,1.757774096,13.3481777,14.27685134,-3360.212162,-3359.919633,-3360.171869,7.960123631,-1.09642894,4.528276285,3.431847345,1.300448058,0.768965738,36.4
00003437_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(C#N)cc3)N=C12,-26.91075134,128.410965,-0.31402,0.0015,-8.544923828,0.0408171,-4.252053364,8.585740928,1.052906089,0.949752319,12.35261535,2.757059048,1.653131718,1.769386709,13.36705783,14.28846395,-878.838406,-878.530195,-878.841304,8.386852805,0.078858637,4.153997084,4.232855721,2.156605697,0.463691625,40.5
00003438_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,91.9645462,124.7578964,-0.28944,0.04256,-7.876067616,1.158117184,-3.358975216,9.0341848,0.624445634,1.601420438,14.48920085,3.42591526,1.734804165,1.863515837,13.44873028,14.38259308,-943.864367,-943.583503,-943.830388,7.64270265,-0.924616161,4.283659405,3.359043245,1.317001476,0.759300592,40.5
00003439_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-6.615983009,118.0132141,-0.31466,0.01835,-8.562339124,0.49932919,-4.031504967,9.061668314,0.896801325,1.115074178,12.8946463,2.739643752,1.670731792,1.775440616,13.38465791,14.29451786,-1123.701844,-1123.394146,-1123.663079,8.372893357,-1.054849921,4.713871639,3.659021718,1.420110788,0.704170413,40.5
00003440_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(Cl)cc3)N=C12,-27.55965233,129.2783661,-0.29746,0.03101,-8.094303044,0.843825514,-3.625238765,8.938128558,0.735185001,1.360201852,13.69833182,3.207679832,1.633687742,1.760466616,13.34761386,14.27954386,-1246.208677,-1245.916057,-1246.166211,7.962599868,-1.155559312,4.55907959,3.403520278,1.270426415,0.787137286,36.4
00003441_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(F)cc3)N=C12,-27.24537659,128.9083862,-0.29741,0.03891,-8.092942474,1.058795574,-3.51707345,9.151738048,0.675817292,1.479689868,14.09009008,3.209040402,1.63062489,1.766627955,13.344551,14.2857052,-885.852316,-885.559038,-885.806906,7.980504969,-1.235669674,4.608087322,3.372417648,1.234047881,0.810341329,36.4
00003442_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc(O)cc3)N=C12,-25.8933754,128.886734,-0.27986,0.04763,-7.615382404,1.296078982,-3.159651711,8.911461386,0.560143758,1.785255992,15.09193155,3.686600472,1.635311191,1.785880301,13.34923731,14.30495755,-861.829627,-861.553052,-861.78831,7.525992955,-1.124293414,4.325143184,3.200849771,1.184404633,0.844306052,36.4
00003443_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-25.57270432,128.0227966,-0.32236,-0.02495,-8.771866904,-0.67892443,-4.725395667,8.092942474,1.379557823,0.724869942,11.61530688,2.530115972,1.675894859,1.757515661,13.38982097,14.27659291,-991.120608,-990.805774,-991.144914,8.567073908,0.661400288,3.95283681,4.614237098,2.693152415,0.371312071,40.6
00003444_LB-C,C[C@@H]1C[C@@H](C(C)(C)C)N2[C]N(c3ccccc3)N=C12,-26.56307602,129.3299255,-0.29714,0.04014,-8.085595396,1.092265596,-3.4966649,9.177860992,0.666095588,1.501286029,14.16089612,3.21638748,1.629993539,1.798163542,13.34391965,14.31724079,-786.597085,-786.305135,-786.540176,7.94436823,-1.548573563,4.746470896,3.197897334,1.077279054,0.92826459,36.4
00003445_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C)[C]N21,-7.83638525,-179.7758636,-0.31758,0.06566,-8.641796412,1.786700524,-3.427547944,10.42849694,0.563268368,1.775352667,15.05946211,2.660186464,1.419396329,2.662221273,13.13332244,15.18129852,-774.695114,-774.376306,-774.631763,8.675212011,-1.723869401,5.199540706,3.475671305,1.161669049,0.860830372,25.8
00003446_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C3CCCCC3)[C]N21,-62.65611267,129.9257813,-0.31288,0.07067,-8.513902832,1.923029638,-3.295436597,10.43693247,0.520263133,1.922104291,15.54060793,2.788080044,1.587474019,1.745441174,13.30140013,14.26451842,-970.080132,-969.747441,-970.01541,9.052987877,-1.761176231,5.407082054,3.645905823,1.229186938,0.813545905,33.7
00003448_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccn3)[C]N21,105.5616074,-11.94052029,-0.32126,0.0338,-8.741934364,0.91974532,-3.911094522,9.661679684,0.79161496,1.263240401,13.38043008,2.560048512,1.552917925,1.721043851,13.26684404,14.2401211,-1021.786711,-1021.452278,-1021.752791,9.100390136,-0.923010688,5.011700412,4.088689724,1.667835493,0.599579517,28.5
00003449_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,101.9038544,-17.29901123,-0.32671,0.01546,-8.890236494,0.420688244,-4.234774125,9.310924738,0.963025285,1.038394335,12.64324066,2.411746382,1.546163887,2.416405076,13.26009,14.93548232,-2345.250208,-2344.929878,-2345.238978,8.716627762,-0.305584022,4.511105892,4.20552187,1.960319113,0.510121027,31.5
00003450_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,97.8253479,-22.05534363,-0.33528,0.01764,-9.123438192,0.480009096,-4.321714548,9.603447288,0.97242251,1.028359576,12.61034029,2.178544684,1.537191305,2.224364543,13.25111742,14.74344179,-1462.660815,-1462.329958,-1462.64497,9.00308217,-0.431164633,4.717123401,4.285958768,1.947102185,0.513583729,31.1
00003451_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)cccc3F)[C]N21,98.00780487,-17.44269753,-0.32304,0.03092,-8.790370656,0.841376488,-3.974497084,9.631747144,0.820029162,1.219468827,13.23691882,2.51161222,1.529417224,1.6292925,13.24334334,14.14836975,-1164.928983,-1164.589661,-1164.899763,9.233426671,-0.795117108,5.014271889,4.219154781,1.775060015,0.563361234,31
00003452_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,93.99884033,129.5505981,-0.29843,0.03592,-8.120698102,0.977433488,-3.571632307,9.09813159,0.701053684,1.426424285,13.91545138,3.181284774,1.760177905,1.925528095,13.47410402,14.44460534,-1280.967627,-1280.679831,-1280.940548,7.831332074,-0.736857501,4.284094788,3.547237287,1.468559053,0.68093959,34.8
00003453_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,81.55738831,-10.38456821,-0.33575,0.00294,-9.13622755,0.080001516,-4.528113017,9.216229066,1.112375102,0.898977331,12.18614242,2.165755326,1.620047967,1.687357975,13.33397408,14.20643522,-1640.63655,-1640.307469,-1640.638786,8.954754723,0.06084469,4.446955016,4.507799707,2.284738447,0.437686861,33.4
00003454_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,101.6970596,-16.54262733,-0.32175,0.01349,-8.75526795,0.367081786,-4.194093082,9.122349736,0.964138478,1.037195406,12.6393098,2.546714926,1.541232487,1.687861625,13.2551586,14.20693887,-1885.650751,-1885.323885,-1885.643725,8.894481472,-0.191187296,4.542834384,4.351647088,2.084252999,0.479788203,31.6
00003455_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,97.80729675,-17.84045982,-0.31912,0.01633,-8.683701968,0.444362162,-4.119669903,9.12806413,0.929642905,1.07568185,12.76549301,2.618280908,1.540146822,1.656885046,13.25407294,14.17596229,-1264.1825,-1263.865729,-1264.170589,8.619782389,-0.324114985,4.471948687,4.147833702,1.923604856,0.519857286,32.8
00003456_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)cc(F)c3)[C]N21,98.32048798,-17.0883522,-0.32147,0.01709,-8.747648758,0.465042826,-4.141302966,9.212691584,0.930802366,1.074341918,12.76109986,2.554334118,1.538642283,1.68181689,13.2525684,14.20089414,-1164.940112,-1164.622061,-1164.927339,8.654612981,-0.347571212,4.501092097,4.153520885,1.91639444,0.521813244,31.2
00003457_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,99.63874817,-11.15038109,-0.34865,-0.04932,-9.48725461,-1.342066248,-5.414660429,8.145188362,1.799746443,0.555633825,11.06044248,1.814728266,1.637952611,1.644068669,13.35187873,14.16314591,-1375.469599,-1375.128649,-1375.518964,9.27772683,1.343290761,3.967218034,5.310508796,3.554317335,0.281347979,35
00003458_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Br)cc3)[C]N21,101.4566803,-14.71331501,-0.30519,0.02124,-8.304647166,0.577970136,-3.863338515,8.882617302,0.840145645,1.190269814,13.14118576,2.99733571,1.53769215,1.664954649,13.25161827,14.18403189,-3540.044482,-3539.743013,-3540.008784,8.203393547,-0.971392557,4.587393052,3.616000495,1.425151435,0.701679819,31
00003459_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C#N)cc3)[C]N21,100.6754837,-13.29822063,-0.32216,-0.00494,-8.766424624,-0.134424316,-4.45042447,8.632000308,1.147258877,0.871642852,12.09652249,2.535558252,1.561494252,1.677902342,13.27542037,14.19697959,-1058.671052,-1058.353235,-1058.679486,8.648245514,0.229500948,4.209372283,4.438873231,2.340443448,0.427269457,30.9
00003460_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-8.484464645,116.7506485,-0.29701,0.03458,-8.082057914,0.940970212,-3.570543851,9.023028126,0.706458143,1.415512029,13.87967401,3.219924962,1.659268585,1.792090127,13.3731947,14.31116737,-1123.697982,-1123.408527,-1123.670385,7.876475787,-0.750953006,4.313714396,3.562761391,1.471269022,0.67968535,30.9
00003461_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,82.2407608,-8.900939941,-0.32331,0.01102,-8.797717734,0.299869628,-4.248924053,9.097587362,0.992205674,1.007855554,12.54311497,2.504265142,1.575715009,1.688824316,13.28964112,14.20790156,-1303.534697,-1303.216873,-1303.528145,8.648435994,-0.178289093,4.413362543,4.23507345,2.031993401,0.492127582,31
00003462_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Cl)cc3)[C]N21,101.527092,-14.92603588,-0.30525,0.02263,-8.30627985,0.615793982,-3.845242934,8.922073832,0.828613028,1.206835962,13.1955002,2.995703026,1.536936795,1.667671128,13.25086291,14.18674837,-1426.041041,-1425.73919,-1426.003231,8.213788301,-1.028863034,4.621325668,3.592462634,1.396329614,0.716163282,30.9
00003463_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(F)cc3)[C]N21,100.55867,-14.99506378,-0.30602,0.03025,-8.327232628,0.82314485,-3.752043889,9.150377478,0.769248776,1.29996957,13.50085182,2.974750248,1.532698392,1.673796196,13.24662451,14.19287344,-1065.686126,-1065.382763,-1065.645505,8.254931938,-1.105354279,4.680143109,3.574788829,1.365248335,0.732467474,32.5
00003464_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(O)cc3)[C]N21,102.0389252,-11.80371571,-0.2873,0.03859,-7.81783522,1.050087926,-3.383873647,8.867923146,0.645619085,1.548900928,14.31700826,3.484147656,1.537769803,1.709002447,13.25169592,14.22807969,-1041.662512,-1041.37722,-1041.614626,7.763194729,-1.3030451,4.533119915,3.230074814,1.150794982,0.868964512,30.9
00003465_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,100.2831955,-11.59271526,-0.33159,-0.02938,-9.023028126,-0.799470932,-4.911249529,8.223557194,1.466541265,0.681876483,11.47434678,2.27895475,1.588210114,1.667600109,13.30213623,14.18667736,-1170.953154,-1170.627615,-1170.981379,8.858371945,0.768041765,4.04516509,4.813206855,2.863537051,0.34921846,30.9
00003466_LB-C,C[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccccc3)[C]N21,103.0770035,-12.53281116,-0.30597,0.03142,-8.325872058,0.854982188,-3.735444935,9.180854246,0.7599265,1.315916737,13.55313685,2.976110818,1.531618019,1.709871534,13.24554413,14.22894878,-966.429749,-966.127491,-966.377767,8.224863341,-1.414502995,4.819683168,3.405180173,1.202906043,0.831320124,30.9
00003467_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(C)N=C12,-9.08132267,-1.94628489,-0.29755,0.03865,-8.09675207,1.05172061,-3.52251573,9.14847268,0.678152381,1.474594837,14.0733853,3.205230806,1.664684039,2.690483924,13.37861015,15.20956117,-1038.25766,-1037.967288,-1038.223542,7.901428641,-0.928398545,4.414913593,3.486515048,1.376673283,0.726388761,48.2
00003468_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-58.81274414,17.73684311,-0.30358,0.04229,-8.260836812,1.150770106,-3.555033353,9.411606918,0.671418933,1.489383083,14.12187064,3.041146064,1.771698833,2.770501704,13.48562495,15.28957895,-1233.648624,-1233.356539,-1233.613495,7.948041769,-0.955909271,4.45197552,3.496066249,1.372702878,0.728489767,48.3
00003469_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-89.50031281,-54.34171295,-0.29846,0.0377,-8.121514444,1.02586978,-3.547822332,9.147384224,0.688013261,1.453460357,14.00409294,3.180468432,1.7500346,2.521305759,13.46396071,15.040383,-1269.312776,-1269.024156,-1269.281055,7.853754268,-0.863172819,4.358463544,3.495290724,1.401532573,0.713504644,47.1
00003470_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-92.60832214,-65.32090759,-0.30835,0.03225,-8.39063519,0.87756765,-3.75653377,9.26820284,0.761288149,1.313563073,13.54542003,2.911347686,1.744974209,2.850053185,13.45890032,15.36913043,-1285.351466,-1285.051899,-1285.324379,8.151637464,-0.737075192,4.444356328,3.707281136,1.546223166,0.646737174,31.1
00003471_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,-75.88214111,22.24624825,-0.29539,0.03854,-8.037975446,1.048727356,-3.494624045,9.086702802,0.671992772,1.488111243,14.11770074,3.26400743,1.814086109,2.86466186,13.52801222,15.38373911,-1312.26532,-1311.981933,-1312.231924,7.711357012,-0.908751914,4.310054463,3.401302549,1.342078056,0.745113144,55.7
00003472_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-134.3042755,-4.456837654,-0.28458,0.01895,-7.743820212,0.51565603,-3.614082091,8.259476242,0.790703247,1.26469697,13.38520565,3.558162664,1.818941286,1.962696294,13.5328674,14.48177354,-1462.262682,-1461.983618,-1462.24962,7.59372213,-0.355435307,3.974578718,3.619143411,1.647746838,0.606889345,40.9
00003473_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,-75.72285461,-38.16244125,-0.30011,0.03505,-8.166413254,0.95375957,-3.606326842,9.120172824,0.713012436,1.402500081,13.83701251,3.135569622,1.772996569,2.687641755,13.48692268,15.206719,-1308.630344,-1308.341816,-1308.600762,7.851250819,-0.804967635,4.328109227,3.523141592,1.433943326,0.697377631,45.4
00003474_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-85.63576508,-116.8464966,-0.31402,0.01977,-8.544923828,0.537969378,-4.003477225,9.082893206,0.882308617,1.133390268,12.95469817,2.757059048,1.732991037,1.797755112,13.44691715,14.31683236,-2608.816698,-2608.486848,-2608.790558,8.97568029,-0.711305996,4.843493143,4.132187147,1.762671084,0.567320817,33.6
00003475_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-94.79709625,-120.8452301,-0.32155,0.02359,-8.74982567,0.641916926,-4.053954372,9.391742596,0.874946576,1.142926926,12.98596544,2.552157206,1.732672507,2.555518278,13.44659862,15.07459552,-1726.227798,-1725.915692,-1726.203914,8.492841208,-0.649917078,4.571379143,3.921462065,1.681972141,0.594540168,33.5
00003476_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-89.89952087,-116.3214417,-0.31004,0.03372,-8.436622456,0.917568408,-3.759527024,9.354190864,0.755492573,1.32363975,13.57845783,2.86536042,1.728794378,2.832795419,13.44272049,15.35187267,-1428.495361,-1428.19473,-1428.46697,8.180590393,-0.772558857,4.476574625,3.704015768,1.532391835,0.652574607,33.2
00003477_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-122.7679138,45.10470963,-0.28979,0.0322,-7.885591606,0.87620708,-3.504692263,8.761798686,0.70093301,1.42666986,13.91625653,3.41639127,1.888386373,2.024343301,13.60231249,14.54342055,-1544.534384,-1544.257215,-1544.508006,7.542156527,-0.717782309,4.129969418,3.412187109,1.409577128,0.709432623,38.5
00003478_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-68.22699738,-78.4212265,-0.31959,0.01178,-8.696491326,0.320550292,-4.187970517,9.017041618,0.972552739,1.028221874,12.60988881,2.60549155,1.784331296,2.187933599,13.49825741,14.70701084,-1904.204372,-1903.896462,-1904.199837,8.378662174,-0.123403699,4.251032937,4.127629237,2.003903919,0.499025922,49.4
00003479_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-85.66594696,-116.4712219,-0.31626,0.01755,-8.605877364,0.47756007,-4.064158647,9.083437434,0.909203461,1.099863829,12.84477703,2.696105512,1.734763694,2.409549825,13.44868981,14.92862707,-2149.221011,-2148.912587,-2149.193432,8.392648834,-0.750463201,4.571556017,3.821092817,1.596912545,0.626208369,47.9
00003480_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-90.10640717,-116.6602097,-0.30981,0.02428,-8.430363834,0.660692792,-3.884835521,9.091056626,0.830043616,1.204755968,13.18868065,2.871619042,1.730860829,1.830229552,13.44478694,14.3493068,-1527.748867,-1527.444378,-1527.727456,8.285571975,-0.582623285,4.43409763,3.851474345,1.672702753,0.59783485,35.1
00003481_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-61.88824844,-93.95885468,-0.30967,0.02763,-8.426554238,0.751850982,-3.837351628,9.17840522,0.802169177,1.246619827,13.32593719,2.875428638,1.732265424,2.216909578,13.44619154,14.73598682,-1428.507714,-1428.206252,-1428.486698,8.203203067,-0.571874782,4.387538925,3.815664142,1.659163952,0.602713191,50.2
00003482_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-62.70721054,-145.4001312,-0.32502,-0.044,-8.844249228,-1.1973016,-5.020775414,7.646947628,1.648251497,0.606703529,11.22788169,2.457733648,1.795443847,2.008216914,13.50936996,14.52729416,-1639.036817,-1638.722802,-1639.081926,8.544787771,1.227479043,3.658654364,4.886133407,3.262715919,0.306493126,49.5
00003483_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-86.57692719,-114.2826233,-0.29712,0.02813,-8.085051168,0.765456682,-3.659797243,8.85050785,0.756686288,1.321551634,13.57161165,3.216931708,1.729020418,1.834933723,13.44294653,14.35401097,-3803.611757,-3803.321084,-3803.585799,7.909619272,-0.706353521,4.307986397,3.601632875,1.505547856,0.664210039,34.9
00003484_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,-62.28541946,-91.87236023,-0.31235,0.00304,-8.49948079,0.082722656,-4.208379067,8.582203446,1.031812779,0.969168071,12.41627262,2.802502086,1.74728222,1.843495178,13.46120833,14.36257242,-1322.238412,-1321.933098,-1322.240674,8.30802138,0.061552187,4.123234596,4.184786783,2.123628915,0.470892063,46.9
00003485_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-98.92848969,10.08772278,-0.28869,0.03221,-7.855659066,0.876479194,-3.489589936,8.73213826,0.697265524,1.434173877,13.9408595,3.44632381,1.815240747,1.925452057,13.52916686,14.4445293,-1387.264671,-1386.985798,-1387.23332,7.588524752,-0.853104601,4.220814677,3.367710075,1.343516835,0.744315199,34.7
00003486_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-89.78985596,-115.0820847,-0.31731,0.01507,-8.634449334,0.410075798,-4.112186768,9.044525132,0.934824093,1.069719969,12.74594615,2.667533542,1.759050535,1.845063219,13.47297665,14.36414046,-1567.104788,-1566.795893,-1567.077453,8.405465403,-0.743823619,4.574644511,3.830820892,1.603970393,0.623452904,47.2
00003487_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-61.81365967,-91.52170563,-0.29603,0.03146,-8.055390742,0.856070644,-3.599660049,8.911461386,0.727016137,1.375485287,13.74844071,3.246592134,1.728640315,1.837950882,13.44256643,14.35702813,-1689.608217,-1689.318314,-1689.582279,7.888666494,-0.705809293,4.297237894,3.5914286,1.500773254,0.666323175,49.8
00003488_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-86.81856537,-114.2987518,-0.29685,0.02989,-8.07770409,0.813348746,-3.632177672,8.891052836,0.741909585,1.347873137,13.6579104,3.224278786,1.728470903,1.841817563,13.44239702,14.36089481,-1329.251901,-1328.960636,-1329.222862,7.925728421,-0.790191845,4.357960133,3.567768288,1.460427605,0.684730963,34.8
00003489_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-62.1307869,-90.02875519,-0.28413,0.0394,-7.731575082,1.07212916,-3.329722961,8.803704242,0.629681251,1.588105091,14.44554462,3.570407794,1.735004213,1.850985122,13.44893033,14.37006237,-1305.227707,-1304.948224,-1305.195207,7.605123706,-0.8843705,4.244747103,3.360376603,1.330129998,0.751806215,53.3
00003490_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-87.21195221,-113.2342606,-0.32074,-0.02375,-8.727784436,-0.64627075,-4.687027593,8.081513686,1.359165406,0.735745624,11.65096433,2.57419844,1.765745752,1.836837376,13.47967187,14.35591462,-1434.521089,-1434.209242,-1434.544914,8.485793456,0.648311605,3.918740925,4.56705253,2.661309999,0.375754798,34.9
00003491_LB-C,C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-61.96578979,-90.99198151,-0.29598,0.03411,-8.054030172,0.928180854,-3.562924659,8.982211026,0.706642946,1.415141841,13.8784603,3.247952704,1.727865366,1.864710738,13.44179148,14.38378798,-1229.996502,-1229.707173,-1229.968156,7.873047151,-0.771334344,4.322190748,3.550856403,1.458586852,0.685595101,49.7
00003492_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(C)N=C12,154.5449219,-17.0765686,-0.34287,-0.00974,-9.329972718,-0.265039036,-4.797505877,9.064933682,1.269510812,0.787704989,11.82132041,1.972010158,1.792236373,1.81885072,13.50616249,14.33792797,-2362.657802,-2362.306095,-2362.673511,9.57043986,0.427463883,4.571487989,4.998951871,2.733193205,0.365872416,32.9
00003493_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(C3CCCCC3)N=C12,-127.033287,-69.70861816,-0.32651,-0.00724,-8.884794214,-0.197010536,-4.540902375,8.687783678,1.186712005,0.842664434,12.00151267,2.417188662,1.876304022,2.338588151,13.59023014,14.8576654,-2558.036518,-2557.723379,-2558.051054,8.520950585,0.39554491,4.062702837,4.458247747,2.446151463,0.40880543,59.8
00003494_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(Cc3ccccc3)N=C12,139.7607574,-39.97251892,-0.31894,-0.01326,-8.678803916,-0.360823164,-4.51981354,8.317980752,1.227985195,0.814342065,11.90865381,2.62317896,1.859372307,2.446135925,13.57329842,14.96521317,-2593.697461,-2593.390596,-2593.718087,8.350226261,0.561262336,3.894481962,4.455744299,2.548947132,0.392318847,55.3
00003495_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(Cc3ccccn3)N=C12,148.3061218,-37.79222488,-0.32881,-0.00746,-8.947380434,-0.202997044,-4.575188739,8.74438339,1.19690269,0.835489809,11.97798966,2.354602442,1.848270115,2.32208999,13.56219623,14.84116724,-2609.742628,-2609.427081,-2609.756601,8.586475636,0.380224892,4.103125372,4.483350264,2.449404755,0.408262456,57.8
00003496_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N([C@H](C)C3CCCCC3)N=C12,-142.1495361,-68.78327942,-0.32322,-0.00757,-8.795268708,-0.205990298,-4.500629503,8.58927841,1.179125007,0.8480865,12.01928968,2.506714168,1.909515635,2.402195207,13.62344175,14.92127245,-2636.658517,-2636.349984,-2636.673555,8.395614876,0.409205033,3.993204921,4.402409955,2.426774206,0.412069651,68.7
00003497_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-138.4631042,-92.78566742,-0.29695,-0.00633,-8.08042523,-0.172248162,-4.126336696,7.908177068,1.076522085,0.928917311,12.28430485,3.221557646,1.905597119,1.991219372,13.61952323,14.51029662,-2786.66192,-2786.371289,-2786.676196,7.908476393,0.388469946,3.760003223,4.14847317,2.288539214,0.436959959,65.3
00003498_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N([C@H](C)c3ccccc3)N=C12,136.2082977,-35.47518921,-0.32927,-0.00722,-8.959897678,-0.196466308,-4.578181993,8.76343137,1.195864352,0.836215243,11.98036809,2.342085198,1.876693327,2.302164857,13.59061944,14.8212421,-2633.021587,-2632.705776,-2633.036243,8.593659445,0.398810278,4.097424584,4.496234862,2.466931059,0.405361956,54.7
00003499_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,163.1463928,-35.74713516,-0.32468,-0.01563,-8.834997352,-0.425314182,-4.630155767,8.40968317,1.274622479,0.784546025,11.8109633,2.466985524,1.842201036,2.345846411,13.55612715,14.86492366,-3933.201669,-3932.890763,-3933.224595,8.460187528,0.623848556,3.918169486,4.542018042,2.632597693,0.37985295,57.2
00003500_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,152.1133423,-54.16812515,-0.35347,-0.01354,-9.618413558,-0.368442356,-4.993427957,9.249971202,1.347805426,0.741946857,11.67129594,1.683569318,1.841346722,1.979742165,13.55527284,14.49881941,-3050.620428,-3050.276226,-3050.641009,9.366218303,0.560037823,4.40309024,4.963128063,2.797199107,0.357500472,39.8
00003501_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(F)cccc3F)N=C12,161.9636383,-39.26739883,-0.32152,-0.01397,-8.749009328,-0.380143258,-4.564576293,8.36886607,1.244813608,0.80333312,11.87255943,2.552973548,1.840882741,2.371105317,13.55480886,14.89018256,-2752.880346,-2752.571216,-2752.901748,8.411860082,0.582378383,3.91474085,4.497119232,2.583067713,0.38713658,52.5
00003502_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-165.1565704,-66.81260681,-0.30856,-0.0089,-8.396349584,-0.24218146,-4.319265522,8.154168124,1.14395818,0.87415783,12.1047682,2.905633292,1.968316135,2.042483602,13.68224225,14.56156085,-2868.925255,-2868.629678,-2868.942005,8.043063978,0.45579095,3.793636514,4.249427464,2.379989979,0.420169836,63.5
00003503_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,145.2581329,-46.86351395,-0.34242,-0.01443,-9.317727588,-0.392660502,-4.855194045,8.925067086,1.320601234,0.757230854,11.72140667,1.984255288,1.881001922,1.902468782,13.59492804,14.42154603,-3228.59273,-3228.260073,-3228.614817,9.05206269,0.601018192,4.225522249,4.826540441,2.756522301,0.362775951,61.4
00003504_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,162.9727325,-36.6747551,-0.32654,-0.01423,-8.885610556,-0.387218222,-4.636414389,8.498392334,1.264729701,0.790682783,11.83108353,2.41637232,1.841842178,1.902880585,13.55576829,14.42195783,-3473.606427,-3473.27688,-3473.628184,8.967435236,0.59203843,4.187698403,4.779736833,2.727737529,0.366604187,62.6
00003505_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,150.1962891,-42.82969666,-0.32129,-0.01299,-8.742750706,-0.353476086,-4.548113396,8.38927462,1.232844102,0.811132566,11.89813101,2.55923217,1.837111704,1.888604465,13.55103782,14.40768171,-2852.139002,-2851.823702,-2852.158689,8.57975442,0.535710832,4.022021794,4.557732626,2.582398574,0.387236893,62.6
00003506_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(F)cc(F)c3)N=C12,159.854187,-37.28242493,-0.33124,-0.01329,-9.013504136,-0.361639506,-4.687571821,8.65186463,1.269860921,0.787487813,11.82060837,2.28847874,1.839157223,1.888921312,13.55308334,14.40799856,-2752.898854,-2752.574346,-2752.918473,8.830316991,0.533860457,4.148228267,4.682088724,2.642327448,0.37845423,40.9
00003507_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,152.5970459,-40.40532684,-0.3485,-0.04958,-9.4831729,-1.349141212,-5.416157056,8.134031688,1.803211395,0.554566149,11.05694196,1.818809976,1.882651071,2.04484617,13.59657719,14.56392342,-2963.426145,-2963.092752,-2963.477894,9.07209028,1.408162739,3.831963771,5.240126509,3.582879103,0.279105147,64.6
00003508_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(Br)cc3)N=C12,162.644928,-37.03087997,-0.31022,-0.01336,-8.441520508,-0.363544304,-4.402532406,8.077976204,1.19969972,0.833541913,11.9716032,2.860462368,1.839528393,1.890969067,13.55345451,14.41004631,-5128.000268,-5127.696094,-5128.021199,8.277000384,0.569561813,3.853719285,4.423281098,2.538510751,0.393931757,61.7
00003509_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(C#N)cc3)N=C12,149.8562317,-39.9915123,-0.3242,-0.01764,-8.82193588,-0.480009096,-4.650972488,8.341926784,1.296555679,0.771274243,11.7674499,2.480046996,1.843499318,1.900654974,13.55742543,14.41973222,-2646.628918,-2646.31243,-2646.644732,8.612081563,0.43032108,4.090880242,4.521201321,2.498394011,0.400257123,62.7
00003510_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-138.9613495,-78.24292755,-0.29721,-0.0178,-8.087500194,-0.48436292,-4.285931557,7.603137274,1.20800195,0.827813233,11.95282092,3.214482682,1.907585833,1.976132864,13.62151195,14.49521011,-2711.64914,-2711.362543,-2711.673749,7.798705606,0.669645343,3.564530132,4.234175474,2.514811389,0.397644135,37.6
00003511_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,148.4020081,-39.82568359,-0.32607,-0.0123,-8.872821198,-0.33470022,-4.603760709,8.538120978,1.241175472,0.805687852,11.88027975,2.429161678,1.855269073,1.904974477,13.56919519,14.42405172,-2891.492634,-2891.175902,-2891.511621,8.618721145,0.516662852,4.051029147,4.567691998,2.57512467,0.388330713,62.5
00003512_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(Cl)cc3)N=C12,159.5470276,-36.85099792,-0.31576,-0.012,-8.592271664,-0.3265368,-4.459404232,8.265734864,1.202935155,0.831300004,11.96425279,2.709711212,1.837155249,1.884223422,13.55108136,14.40330067,-3014.000072,-3013.690352,-3014.01854,8.427914808,0.502540135,3.962687336,4.465227472,2.515749374,0.397495875,40.5
00003513_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(F)cc3)N=C12,150.0587616,-40.33882141,-0.30955,-0.01301,-8.42328887,-0.354020314,-4.388654592,8.069268556,1.193434634,0.837917697,11.98594983,2.878694006,1.835545688,1.895996884,13.5494718,14.41507413,-2653.643035,-2653.339806,-2653.662826,8.251285611,0.538540817,3.856372397,4.394913214,2.504330517,0.399308315,62.5
00003514_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(O)cc3)N=C12,150.1844025,-39.61244202,-0.29132,-0.00727,-7.927225048,-0.197826878,-4.062525963,7.72939817,1.067619809,0.936663025,12.30970026,3.374757828,1.838495736,1.918387991,13.55242185,14.43746524,-2629.620818,-2629.334739,-2629.634855,7.784610101,0.381966422,3.701321839,4.083288261,2.252336293,0.443983433,62.3
00003515_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,159.3275909,-36.2466507,-0.34083,-0.03648,-9.274461462,-0.992671872,-5.133566667,8.28178959,1.591051453,0.628515186,11.29939427,2.027521414,1.857924056,1.885529018,13.57185017,14.40460626,-2758.911415,-2758.579959,-2758.94895,9.019381798,1.021379899,3.99900095,5.020380849,3.151315064,0.317327839,40.7
00003516_LB-C,C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccccc3)N=C12,159.1910095,-36.7833252,-0.31826,-0.00997,-8.660300164,-0.271297658,-4.465798911,8.389002506,1.188660982,0.841282767,11.99698268,2.641682712,1.836922628,1.90002475,13.55084874,14.419102,-2554.389265,-2554.07803,-2554.405629,8.469140079,0.44528735,4.011926365,4.457213714,2.475961956,0.403883427,40.4
00003517_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(C)N=C12,-18.1924057,5.61781311,-0.30232,0.04389,-8.226550448,1.194308346,-3.516121051,9.420858794,0.656156064,1.524027675,14.2354578,3.075432428,1.676095031,2.701268254,13.39002115,15.2203455,-1014.237084,-1013.942235,-1014.198138,8.023254079,-1.059775184,4.541514632,3.481739447,1.334632888,0.749269712,42.2
00003518_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-61.44813156,18.4959774,-0.31507,0.04721,-8.573495798,1.284650194,-3.644422802,9.858145992,0.673646828,1.484457372,14.105721,2.728487078,1.782575303,2.303387281,13.49650142,14.82246453,-1209.624198,-1209.317875,-1209.581083,8.335477682,-1.173219511,4.754348597,3.581129086,1.348711108,0.741448628,35.5
00003519_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-89.17823029,-44.63365555,-0.31811,0.04364,-8.656218454,1.187505496,-3.734356479,9.84372395,0.708340582,1.411750258,13.86734052,2.645764422,1.760826707,1.97005586,13.47475282,14.48913311,-1245.292304,-1244.981791,-1245.252063,8.449493448,-1.095013947,4.772253698,3.67723975,1.41674071,0.705845461,38.2
00003520_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-88.03546906,-69.70095062,-0.30604,0.03607,-8.327776856,0.981515198,-3.673130829,9.309292054,0.724646408,1.379983382,13.76318835,2.97420602,1.750982479,2.472573949,13.46490859,14.9916512,-1261.326459,-1261.030969,-1261.295672,8.040696586,-0.837757372,4.439226979,3.601469607,1.460905625,0.684506913,46.5
00003521_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,-78.84400177,18.08961678,-0.30183,0.04547,-8.213216862,1.237302358,-3.487957252,9.45051922,0.643660179,1.55361483,14.33246345,3.088766014,1.820857389,2.827947444,13.5347835,15.34702469,-1288.247818,-1287.958002,-1288.207336,7.886299102,-1.101571895,4.493935499,3.392363604,1.280406764,0.78100181,44.8
00003522_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-128.1483154,-2.199289322,-0.29045,0.01171,-7.90355113,0.318645494,-3.792452818,8.222196624,0.874626273,1.143345485,12.98733775,3.398431746,1.827439987,1.945623139,13.5413661,14.46470038,-1438.250226,-1437.966394,-1438.245411,7.723466085,-0.131022891,3.927244488,3.796221597,1.834784982,0.545022992,37.8
00003523_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,-75.25637054,-23.76992607,-0.31676,0.04592,-8.619483064,1.249547488,-3.684967788,9.869030552,0.687959548,1.453573837,14.004465,2.682499812,1.782997627,2.284705629,13.49692374,14.80378287,-1284.60855,-1284.301527,-1284.56686,8.354525662,-1.134443266,4.744484464,3.610041198,1.373426086,0.728106165,43.8
00003524_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-62.02219772,-127.5563965,-0.30466,0.0224,-8.290225124,0.60953536,-3.840344882,8.899760484,0.828575603,1.206890472,13.19567892,3.011757752,1.739176945,2.501859279,13.45310306,15.02093652,-2584.787414,-2584.494734,-2584.774758,7.964232552,-0.344387478,4.154310015,3.809922537,1.74704219,0.572396022,49.4
00003525_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-88.28170013,-122.111351,-0.31586,0.0255,-8.594992804,0.6938907,-3.950551052,9.288883504,0.84008232,1.190359535,13.14147992,2.706990072,1.742230102,1.839791397,13.45615622,14.35886864,-1702.198925,-1701.871116,-1702.171069,8.920141823,-0.758000758,4.83907129,4.081070532,1.720902182,0.581090553,34.2
00003526_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-92.39723206,-74.90775299,-0.30447,0.03627,-8.285054958,0.986957478,-3.64904874,9.272012436,0.71805106,1.392658623,13.80474591,3.016927918,1.739168546,1.819352044,13.45309466,14.33842929,-1404.466182,-1404.144971,-1404.433682,8.740601005,-0.8843705,4.812485753,3.928115253,1.603130921,0.623779372,34.1
00003527_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-122.6446686,43.77996063,-0.29358,0.03694,-7.988722812,1.005189116,-3.491766848,8.993911928,0.67781605,1.475326528,14.07578425,3.313260064,1.894403213,2.022549581,13.60832933,14.54162683,-1520.509069,-1520.227988,-1520.479215,7.648607523,-0.812369136,4.230488329,3.418119194,1.380873544,0.724179274,51.4
00003528_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-93.84497833,-55.96072006,-0.32154,0.01007,-8.749553556,0.274018798,-4.237767379,9.023572354,0.995097709,1.004926442,12.53351146,2.55242932,1.792530536,2.255317089,13.50645665,14.77439433,-1880.180821,-1879.871601,-1880.178634,8.414309108,-0.059511332,4.23691022,4.177398888,2.059361724,0.485587349,50.4
00003529_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-87.59442139,-81.77674103,-0.31928,0.01421,-8.688055792,0.386673994,-4.150690899,9.074729786,0.949242311,1.053471794,12.69267423,2.613927084,1.746189934,1.848259426,13.46011605,14.36733667,-2125.194748,-2124.869703,-2125.190162,8.844929513,-0.12479148,4.484860497,4.360069016,2.119374933,0.471837231,41
00003530_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-85.98819733,-83.96487427,-0.30555,0.02908,-8.31444327,0.791307512,-3.761567879,9.105750782,0.776948175,1.287087134,13.45861495,2.987539606,1.740430633,1.830147022,13.45435675,14.34922427,-1503.72022,-1503.420683,-1503.69706,8.150821122,-0.630216024,4.390518573,3.760302549,1.610273937,0.621012349,51.4
00003531_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-92.57128906,-74.70031738,-0.31987,0.01602,-8.704110518,0.435926628,-4.134091945,9.140037146,0.934936912,1.069590886,12.74552293,2.597872358,1.745017937,1.835077784,13.45894405,14.35415503,-1404.486708,-1404.173545,-1404.478873,8.521603658,-0.213201319,4.367402489,4.15420117,1.975703797,0.506148746,37.5
00003532_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-88.28852081,-85.00410461,-0.32531,-0.04578,-8.852140534,-1.245737892,-5.048939213,7.606402642,1.675679581,0.596772803,11.19532241,2.449842342,1.803500481,2.043619669,13.5174266,14.56269691,-1615.008075,-1614.693849,-1615.055201,8.550529376,1.282364436,3.63408247,4.916446906,3.325660656,0.300692134,57.3
00003533_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-86.89826965,-82.29120636,-0.30124,0.02399,-8.197162136,0.652801486,-3.772180325,8.849963622,0.803921067,1.243903214,13.3170304,3.10482074,1.739776479,1.83380058,13.45370259,14.35287783,-3779.586517,-3779.291544,-3779.571429,8.026628292,-0.410565603,4.218596948,3.808031344,1.718711565,0.581831193,52.2
00003534_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,-92.09236145,-72.62929535,-0.31513,-0.00023,-8.575128482,-0.006258622,-4.290693552,8.56886986,1.074240329,0.930890391,12.29077387,2.726854394,1.756663695,1.843556663,13.47058981,14.36263391,-1298.207849,-1297.89997,-1298.213878,8.377818621,0.164057531,4.106880545,4.270938076,2.220774606,0.450293333,48.1
00003535_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-95.20458984,8.692380905,-0.29325,0.03569,-7.97974305,0.971174866,-3.504284092,8.950917916,0.685963558,1.45780339,14.01833218,3.322239826,1.822487723,1.923009924,13.53641384,14.44208717,-1363.23975,-1362.956275,-1363.213038,7.713751615,-0.726870917,4.220311266,3.493440349,1.445879783,0.691620432,52.1
00003536_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-63.54043198,-73.42709351,-0.30793,0.02305,-8.379206402,0.62722277,-3.875991816,9.006429172,0.834032682,1.198993782,13.16978851,2.922776474,1.763396414,2.369465731,13.47732253,14.88854298,-1543.073475,-1542.7761,-1543.056875,8.091990075,-0.45170924,4.271849657,3.820140417,1.70809766,0.585446619,50.9
00003537_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-86.62205505,-82.38951111,-0.29948,0.02783,-8.149270072,0.757293262,-3.695988405,8.906563334,0.766868756,1.304004097,13.51407959,3.152712804,1.738803477,1.838428282,13.45272959,14.35750553,-1665.582515,-1665.289029,-1665.561957,7.98616494,-0.559411961,4.272788451,3.71337649,1.613602582,0.619731284,47.2
00003538_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-86.43278503,-82.73191833,-0.29993,0.03332,-8.161515202,0.906683848,-3.627415677,9.06819905,0.725510348,1.378340093,13.75780059,3.140467674,1.738243158,1.842155703,13.45216927,14.36123295,-1305.226182,-1304.931691,-1305.1977,8.013512397,-0.775035095,4.394273746,3.619238651,1.49044975,0.67093842,47.1
00003539_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-91.61584473,-72.50601196,-0.28102,0.04103,-7.646947628,1.116483742,-3.265231943,8.76343137,0.608308503,1.643902715,14.62848497,3.655035248,1.741555631,1.860045542,13.45548175,14.37912279,-1281.205304,-1280.929096,-1281.166791,7.516006371,-1.047992648,4.28199951,3.234006862,1.221251936,0.818831865,47.7
00003540_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-87.69202423,-84.07050323,-0.31263,-0.02148,-8.507099982,-0.584500872,-4.545800427,7.92259911,1.304136511,0.766790893,11.75275061,2.794882894,1.771494851,2.067299377,13.48542097,14.58637662,-1410.492094,-1410.190722,-1410.513588,8.200754041,0.584881832,3.807936105,4.392817936,2.533767491,0.394669204,51.7
00003541_LB-C,C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-86.31497192,-82.12626648,-0.29987,0.03485,-8.159882518,0.94831729,-3.605782614,9.108199808,0.713734247,1.401081711,13.83236219,3.142100358,1.737215371,1.866725821,13.45114149,14.38580307,-1205.97098,-1205.677634,-1205.941058,7.982355344,-0.814219511,4.398287428,3.584067917,1.460289152,0.684795884,47
00003542_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(C)N=C12,-167.7254944,-10.30047321,-0.30392,0.04066,-8.270088688,1.106415524,-3.581836582,9.376504212,0.684133074,1.461703926,14.03112064,3.031894188,1.773830394,2.759557116,13.48775651,15.27863436,-1422.968023,-1422.674537,-1422.935185,7.98616494,-0.893567953,4.439866447,3.546298494,1.416285057,0.706072549,60.7
00003543_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-159.6591949,47.67957687,-0.3011,0.04562,-8.19335254,1.241384068,-3.475984236,9.434736608,0.640318162,1.561723623,14.35904927,3.108630336,1.857069677,2.729112881,13.57099579,15.24819013,-1618.359051,-1618.071644,-1618.319872,7.82074684,-1.066115441,4.44343114,3.3773157,1.283497029,0.779121398,55.7
00003544_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-182.3759308,30.02065086,-0.30478,0.04277,-8.293490492,1.163831578,-3.564829457,9.45732207,0.671860859,1.48840342,14.11865868,3.008492384,1.840751118,2.766662992,13.55467723,15.28574024,-1654.021047,-1653.730107,-1653.987061,7.916884716,-0.92480664,4.420845678,3.496039038,1.382347388,0.723407161,65.1
00003545_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-186.0161743,10.23740768,-0.30734,0.03336,-8.363151676,0.907772304,-3.727689686,9.27092398,0.749422087,1.334361526,13.61361068,2.9388312,1.834600138,2.530616871,13.54852625,15.04969412,-1670.063307,-1669.769229,-1670.026551,8.002274089,-1.000182218,4.501228154,3.501045935,1.361553139,0.73445536,57
00003546_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,-143.4852753,64.59143066,-0.29637,0.03773,-8.064642618,1.026686122,-3.518978248,9.09132874,0.681044997,1.468331761,14.05285093,3.237340258,1.894209846,3.090459044,13.60813596,15.60953629,-1696.991826,-1696.707996,-1696.959863,7.723411662,-0.869757978,4.29658482,3.426826842,1.366567017,0.731760673,47.1
00003547_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-148.3734283,28.36800766,-0.28627,0.01629,-7.789807478,0.443273706,-3.673266886,8.233081184,0.819431347,1.220358488,13.2398357,3.512175398,1.898005457,2.019954235,13.61193157,14.53903148,-1846.984229,-1846.703883,-1846.973913,7.628607144,-0.280712802,3.954659973,3.673947171,1.706580073,0.585967231,44.1
00003548_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,-177.0593414,37.94603348,-0.29299,0.03833,-7.972668086,1.043012962,-3.464827562,9.015681048,0.665786088,1.501983922,14.16318426,3.32931479,1.858223671,2.693411994,13.57214979,15.21248924,-1693.341623,-1693.060654,-1693.312244,7.645559847,-0.799443721,4.222501784,3.423058063,1.38748627,0.720727852,48.4
00003549_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-191.5159149,10.8249588,-0.30841,0.01958,-8.392267874,0.532799212,-3.929734331,8.925067086,0.865137022,1.155886264,13.02845446,2.909715002,1.825537434,2.501294201,13.53946355,15.02037145,-2993.530987,-2993.235992,-2993.521642,8.027226943,-0.254290533,4.140758738,3.886468205,1.823897028,0.548276567,47.9
00003550_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-208.0890503,1.121097445,-0.31696,0.02294,-8.624925344,0.624229516,-4.000347914,9.24915486,0.865094361,1.155943264,13.02864134,2.677057532,1.826613584,1.886048141,13.5405397,14.40512539,-2110.943013,-2110.625334,-2110.909392,8.644490341,-0.914874479,4.77968241,3.864807931,1.562524354,0.639990025,46.3
00003551_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-191.6802673,13.32717514,-0.31035,0.0356,-8.44505799,0.96872584,-3.738166075,9.41378383,0.742203446,1.347339473,13.6561607,2.856924886,1.823900582,2.656350704,13.5378267,15.17542795,-1813.211108,-1812.914475,-1813.179689,8.071799216,-0.854954977,4.463377096,3.60842212,1.458616415,0.685581206,57.9
00003552_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-138.1798859,65.40602875,-0.28993,0.03805,-7.889401202,1.03539377,-3.427003716,8.924794972,0.657962144,1.519844278,14.22174195,3.412581674,1.954929515,2.070538881,13.66885563,14.58961613,-1929.241175,-1928.964624,-1929.206071,7.525339881,-0.955228986,4.240284434,3.285055448,1.272507713,0.785849853,47.4
00003553_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-192.6994324,20.06929207,-0.31925,0.00826,-8.68723945,0.224766164,-4.231236643,8.912005614,1.004451989,0.995567743,12.50282766,2.614743426,1.870934527,1.931412368,13.58486064,14.45048961,-2288.91664,-2288.598943,-2288.917306,8.644980146,0.018122792,4.313428677,4.331551469,2.174875202,0.459796497,63.9
00003554_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-191.15625,11.24415684,-0.30931,0.02396,-8.416758134,0.651985144,-3.882386495,9.068743278,0.831037137,1.203315659,13.18395839,2.885224742,1.827028509,1.918624651,13.54095462,14.4377019,-2533.928938,-2533.629897,-2533.914221,8.137324267,-0.400470174,4.268897221,3.868427047,1.752762721,0.57052788,47.6
00003555_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-192.0681,13.21063519,-0.30985,0.02447,-8.43145229,0.665862958,-3.882794666,9.097315248,0.828601296,1.206853048,13.19555622,2.870530586,1.82503088,1.905449676,13.53895699,14.42452692,-1912.464068,-1912.160487,-1912.432967,8.260864023,-0.846301751,4.553582887,3.707281136,1.50913399,0.662631686,47.8
00003556_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-192.5401764,12.53329086,-0.30495,0.0302,-8.29811643,0.82178428,-3.738166075,9.11990071,0.76612049,1.305277711,13.51825531,3.003866446,1.82475994,2.277476757,13.53868605,14.796554,-1813.216894,-1812.923086,-1813.193082,7.994927011,-0.647957857,4.321442434,3.673484577,1.561340819,0.640475153,52.7
00003557_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-187.6740112,9.356324196,-0.32244,-0.04647,-8.774043816,-1.264513758,-5.019278787,7.509530058,1.677412524,0.596156274,11.19330103,2.52793906,1.878245871,2.014177431,13.59217199,14.53325468,-2023.748627,-2023.436101,-2023.797242,8.504269996,1.322882211,3.590693893,4.913576104,3.361917062,0.297449337,64.2
00003558_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-187.8252106,12.84979725,-0.29954,0.02644,-8.150902756,0.719469416,-3.71571667,8.870372172,0.778239633,1.284951263,13.45161219,3.15108012,1.825048104,1.906565792,13.53897422,14.42564304,-4188.319098,-4188.027141,-4188.302734,7.94455871,-0.44528735,4.19492303,3.74963568,1.675807593,0.596727216,66.9
00003559_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,-189.4397736,11.71639824,-0.30946,0.00488,-8.420839844,0.132791632,-4.144024106,8.553631476,1.003838886,0.996175794,12.50482124,2.881143032,1.837399615,1.922092766,13.55132573,14.44117001,-1706.949318,-1706.648145,-1706.950509,8.195338972,0.032408777,4.081465097,4.113873875,2.073269997,0.482329847,46.8
00003560_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-149.4755249,57.25635529,-0.2891,0.03738,-7.86681574,1.017162132,-3.424826804,8.883977872,0.660145647,1.51481723,14.20526007,3.435167136,1.892829092,1.984080825,13.60675521,14.50315807,-1771.980575,-1771.702396,-1771.946785,7.569640041,-0.919473206,4.244556623,3.325083417,1.302395128,0.76781614,59.7
00003561_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-191.9584351,21.22503662,-0.31229,0.01881,-8.497848106,0.511846434,-3.993000836,9.00969454,0.88482776,1.130163457,12.94411862,2.80413477,1.846228594,1.919048858,13.56015471,14.4381261,-1951.817977,-1951.515575,-1951.807164,8.228781783,-0.294236868,4.261509325,3.967272457,1.84667562,0.54151362,59.6
00003562_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-187.7858124,12.82520103,-0.29938,0.02779,-8.146548932,0.756204806,-3.695172063,8.902753738,0.766858041,1.304022318,13.51413933,3.155433944,1.824894247,1.908110548,13.53882036,14.42718779,-2074.31563,-2074.02361,-2074.297115,7.946273028,-0.503819071,4.22504605,3.721226978,1.638743112,0.61022377,66.9
00003563_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-189.8794098,11.76745701,-0.29397,0.03376,-7.999335258,0.918656864,-3.540339197,8.917992122,0.702736752,1.423007972,13.90425051,3.302647618,1.822243519,1.920323805,13.53616963,14.43940105,-1713.962057,-1713.674774,-1713.933133,7.817372626,-0.787062534,4.30221758,3.515155046,1.436040225,0.696359324,46.7
00003564_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-185.8440399,10.9470377,-0.28291,0.04155,-7.698377174,1.13063367,-3.283871752,8.829010844,0.610703389,1.637456118,14.60734889,3.603605702,1.826809611,1.923651968,13.54073573,14.44272921,-1689.943447,-1689.666333,-1689.906135,7.5406599,-1.015311757,4.277985828,3.262674071,1.244165189,0.803751792,48.4
00003565_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-187.8280029,10.14147663,-0.31927,-0.0242,-8.687783678,-0.65851588,-4.673149779,8.029267798,1.359920319,0.7353372,11.64962525,2.614199198,1.853224265,1.905928162,13.56715038,14.42500541,-1819.236791,-1818.927937,-1819.261831,8.404349736,0.681373456,3.86148814,4.542861596,2.672232923,0.374218876,59.4
00003566_LB-C,C[C@@H]1C[C@@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-189.1039124,11.53079033,-0.29368,0.03532,-7.991443952,0.961106648,-3.515168652,8.9525506,0.690105603,1.449053589,13.98964473,3.310538924,1.821706098,1.942040218,13.53563221,14.46111746,-1614.706741,-1614.420802,-1614.67615,7.780800505,-0.832423937,4.306612221,3.474188284,1.401331674,0.713606934,46.6
00003567_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(C)N=C12,-15.74866486,5.490028858,-0.30593,0.04534,-8.324783602,1.233764876,-3.545509363,9.558548478,0.657559915,1.520773967,14.22479007,2.977199274,1.665005885,2.721995467,13.378932,15.24107271,-939.009694,-938.710944,-938.969441,8.12940575,-1.095340484,4.612373117,3.517032633,1.340906105,0.745764373,40
00003568_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-61.56119156,17.9796772,-0.30432,0.04224,-8.280973248,1.149409536,-3.565781856,9.430382784,0.674140199,1.48337097,14.10215908,3.021009628,1.771972774,2.895731863,13.48589889,15.41480911,-1134.386606,-1134.092671,-1134.347489,7.998382859,-1.064428334,4.531405596,3.466977263,1.326291708,0.753981944,37.4
00003569_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-77.38298035,-49.04004288,-0.30974,0.04124,-8.428459036,1.122198136,-3.65313045,9.550657172,0.698661979,1.431307313,13.93146107,2.87352384,1.74999952,2.777246774,13.46392563,15.29632402,-1170.062698,-1169.762156,-1170.024594,8.178168579,-1.036863186,4.607515882,3.570652697,1.38356123,0.722772494,29.6
00003570_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-65.30826569,-56.62047577,-0.3003,0.03725,-8.17158342,1.01362465,-3.578979385,9.18520807,0.697267462,1.434169891,13.94084643,3.130399456,1.742692324,2.444063022,13.45661844,14.96314027,-1186.095068,-1185.804613,-1186.059975,7.903687187,-0.95492966,4.429308424,3.474378763,1.362662817,0.733857259,50.4
00003571_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,-79.02495575,17.93163872,-0.29443,0.04007,-8.011852502,1.090360798,-3.460745852,9.1022133,0.657903823,1.519979008,14.22218368,3.290130374,1.813462468,2.768872232,13.52738858,15.28794948,-1213.026981,-1212.743651,-1212.992683,7.709805962,-0.933296597,4.32155128,3.388254682,1.328257962,0.752865805,45.8
00003572_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-128.8649902,-3.847491741,-0.28387,0.01713,-7.724500118,0.466131282,-3.629184418,8.1906314,0.804027119,1.243739143,13.31649246,3.577482758,1.81881413,1.931909906,13.53274024,14.45098715,-1363.01462,-1362.737509,-1363.004283,7.540578265,-0.281284242,3.910931254,3.629647012,1.684296728,0.593719612,48.8
00003573_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,-70.3354187,-28.59977722,-0.29729,0.04132,-8.089677106,1.124375048,-3.482651029,9.214052154,0.658171779,1.519360192,14.22015481,3.21230577,1.771619069,2.711668035,13.48554518,15.23074528,-1209.375442,-1209.088697,-1209.339406,7.802732893,-0.98059001,4.391661452,3.411071441,1.324715999,0.754878782,42.8
00003574_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-56.15011597,-86.80142212,-0.30581,0.02147,-8.321518234,0.584228758,-3.868644738,8.905746992,0.840267084,1.190097791,13.14062175,2.980464642,1.731138379,2.339888191,13.44506449,14.85896544,-2509.561594,-2509.266877,-2509.549568,8.019662174,-0.327244296,4.173453235,3.846208939,1.772312084,0.564234713,45.1
00003575_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-59.5664711,-99.57066345,-0.31198,0.02514,-8.489412572,0.684094596,-3.902658988,9.173507168,0.830148541,1.204603696,13.1881814,2.812570304,1.730044062,2.028745355,13.44397018,14.5478226,-1626.972237,-1626.669282,-1626.941733,8.243829687,-0.830056546,4.536943116,3.706886571,1.514346521,0.660350842,44.3
00003576_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-58.7558403,-90.53714752,-0.3029,0.03664,-8.24233306,0.997025696,-3.622653682,9.239358756,0.710201868,1.408050365,13.8552099,3.059649816,1.73035597,2.29569938,13.44428208,14.81477663,-1329.240184,-1328.946973,-1329.203672,7.978681805,-0.993542637,4.486112221,3.492569584,1.35953379,0.735546264,44.8
00003577_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-122.8175278,45.07077408,-0.29203,0.03842,-7.946545142,1.045461988,-3.450541577,8.99200713,0.662045581,1.510470016,14.19100712,3.355437734,1.888658453,2.021099804,13.60258457,14.54017705,-1445.285521,-1445.006163,-1445.255164,7.601722281,-0.82605647,4.213889376,3.387832906,1.361854901,0.734292618,35.8
00003578_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-93.86545563,-56.01124954,-0.32476,0.00982,-8.837174264,0.267215948,-4.284979158,9.104390212,1.008362227,0.99170712,12.49017006,2.464808612,1.786091841,1.851462858,13.50001796,14.3705401,-1804.955535,-1804.639436,-1804.953435,8.601496329,-0.05714394,4.329320134,4.272176194,2.107893257,0.474407324,34.2
00003579_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-56.18441391,-85.95915985,-0.31014,0.0236,-8.439343596,0.64218904,-3.898577278,9.081532636,0.83680285,1.19502461,13.15677502,2.86263928,1.73372057,2.126771584,13.44764668,14.64584883,-2049.963944,-2049.663711,-2049.948814,8.169760256,-0.411708482,4.290734369,3.879025887,1.753411018,0.570316937,48.1
00003580_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-58.6080513,-90.66083527,-0.30872,0.02606,-8.400703408,0.709129084,-3.845787162,9.109832492,0.811764591,1.231884232,13.27762447,2.901279468,1.733578637,1.82299104,13.44750475,14.34206829,-1428.494072,-1428.19061,-1428.474235,8.257625867,-0.539792542,4.398709204,3.858916662,1.692682684,0.590778183,46.1
00003581_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-92.9670105,-66.95955658,-0.3126,0.02387,-8.50628364,0.649536118,-3.928373761,9.155819758,0.842749247,1.186592577,13.12912942,2.795699236,1.733698949,1.844948501,13.44762506,14.36402575,-1329.258671,-1328.952589,-1329.241835,8.328919735,-0.45813113,4.393525433,3.935394302,1.762517203,0.567370349,32.2
00003582_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-88.57533264,-85.78993225,-0.32102,-0.04634,-8.735403628,-1.260976276,-4.998189952,7.474427352,1.671158312,0.598387354,11.20061594,2.566579248,1.796341762,1.821059295,13.51026788,14.34013654,-1539.781578,-1539.467066,-1539.82932,8.558311837,1.299126659,3.629592589,4.928719248,3.346418755,0.298826917,54.5
00003583_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-55.89844513,-84.71511078,-0.29629,0.02911,-8.062465706,0.792123854,-3.635170926,8.85458956,0.746193122,1.340135643,13.63254194,3.23951717,1.729673682,1.837048052,13.4435998,14.3561253,-3704.35552,-3704.065383,-3704.33369,7.895033962,-0.594024862,4.244529412,3.65050455,1.569806942,0.637021008,54.9
00003584_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,-92.0245285,-67.33798218,-0.31364,0.00105,-8.534583496,0.02857197,-4.253005763,8.563155466,1.056156115,0.946829721,12.3430332,2.76739938,1.748353228,1.844417015,13.46227934,14.36349426,-1222.989777,-1222.683344,-1222.994345,8.338470936,0.124301675,4.10708463,4.231386306,2.179724997,0.45877347,32
00003585_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-98.97742462,11.27208805,-0.29031,0.03792,-7.899741534,1.031856288,-3.433942623,8.931597822,0.660126115,1.514862051,14.20540702,3.402241342,1.815606706,1.921227862,13.52953282,14.44030511,-1288.01584,-1287.735435,-1287.984856,7.630212617,-0.843118018,4.236665317,3.3935473,1.359107035,0.735777223,31.8
00003586_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-66.50350952,-73.39787292,-0.31122,0.02021,-8.468731908,0.549942394,-3.959394757,9.018674302,0.869130335,1.150575419,13.01104211,2.833250968,1.756720383,2.274678367,13.4706465,14.79375561,-1467.847401,-1467.546777,-1467.833544,8.180399914,-0.37706837,4.278734142,3.901665772,1.778913493,0.562140882,45.8
00003587_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-55.9401207,-84.8074646,-0.29601,0.03031,-8.054846514,0.824777534,-3.61503449,8.879624048,0.735868675,1.358938129,13.69418853,3.247136362,1.729483006,1.839211629,13.44340912,14.35828888,-1590.352028,-1590.061854,-1590.328026,7.896040784,-0.653128023,4.274584403,3.62145638,1.534060984,0.651864567,54.8
00003588_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-55.32730865,-84.61623383,-0.29767,0.03662,-8.100017438,0.996481468,-3.551767985,9.096498906,0.693401711,1.442165463,13.96706104,3.201965438,1.729879636,1.840513423,13.44380575,14.35959067,-1229.995422,-1229.703289,-1229.96481,7.949347916,-0.832995377,4.391171646,3.55817627,1.44159912,0.693674119,34.8
00003589_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-91.51732635,-68.03475189,-0.28102,0.03905,-7.646947628,1.06260517,-3.292171229,8.709552798,0.622212854,1.607167056,14.50804195,3.655035248,1.732505017,1.8547565,13.44643113,14.37383375,-1205.980268,-1205.70391,-1205.944147,7.520088081,-0.982902979,4.25149553,3.268592551,1.256463424,0.795884688,31.9
00003590_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-92.45063019,-69.00196075,-0.31933,-0.02514,-8.689416362,-0.684094596,-4.686755479,8.005321766,1.371942163,0.7288937,11.62849933,2.612566514,1.766077234,2.269582762,13.48000335,14.78866001,-1335.269336,-1334.95882,-1335.294723,8.449575082,0.690815812,3.879379635,4.570195447,2.692013722,0.371469132,45.9
00003591_LB-C,C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-91.5708313,-67.49082947,-0.29806,0.03598,-8.110629884,0.979066172,-3.565781856,9.089696056,0.699407338,1.429781968,13.92646001,3.191352992,1.72899459,1.86463456,13.4429207,14.38371181,-1130.747711,-1130.456429,-1130.717203,7.926191015,-0.830165391,4.378178203,3.548012812,1.437629344,0.695589586,31.9
00003592_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(C)N=C12,-111.6336899,117.0671387,-0.3053,0.07982,-8.30764042,2.172013948,-3.067813236,10.47965437,0.449035709,2.226994381,16.54023293,2.994342456,1.422704557,1.652719452,13.13663067,14.1717967,-476.909799,-476.578687,-476.832618,9.010021077,-2.100203063,5.55511207,3.454909007,1.074361425,0.930785466,25.7
00003593_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(C3CCCCC3)N=C12,-58.41485596,149.6005402,-0.30323,0.0806,-8.251312822,2.19323884,-3.029036991,10.44455166,0.439227331,2.276725354,16.70328292,3.050670054,1.595832399,3.030515674,13.30975851,15.54959292,-672.290886,-671.991504,-672.21617,8.146603355,-2.033126962,5.089865159,3.056738196,0.91786797,1.089481312,26.2
00003594_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(Cc3ccccc3)N=C12,89.93157959,45.04546738,-0.30829,0.05415,-8.389002506,1.47349731,-3.457752598,9.862499816,0.606137047,1.649791916,14.64779354,2.91298037,1.560235934,2.880094164,13.27416205,15.39917141,-707.960163,-707.656211,-707.907595,8.270959453,-1.430448875,4.850704164,3.420255289,1.205819387,0.829311596,28.4
00003595_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(Cc3ccccn3)N=C12,107.2372665,29.10360336,-0.31088,0.03683,-8.459480032,1.002195862,-3.728642085,9.461675894,0.734688651,1.361120794,13.7013447,2.842502844,1.549903822,2.809042197,13.26382994,15.32811944,-723.999907,-723.692826,-723.962911,8.356103923,-1.006712954,4.681408439,3.674695484,1.442235502,0.693368038,28.7
00003596_LB-C,C[C@@H]1C[C@@H](C)N2[C]N([C@H](C)C3CCCCC3)N=C12,-30.55148125,167.9797058,-0.302,0.08114,-8.2178428,2.207932996,-3.004954902,10.4257758,0.433049499,2.309204844,16.80977149,3.084140076,1.664456272,3.020806337,13.37838239,15.53988358,-750.913345,-750.617119,-750.821793,8.060724176,-2.491258093,5.275991135,2.784733042,0.734908183,1.3607142,34.2
00003597_LB-C,C[C@@H]1C[C@@H](C)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,16.02280998,18.7758255,-0.28456,0.01853,-7.743275984,0.504227242,-3.619524371,8.247503226,0.794237742,1.25906885,13.36675306,3.558706892,1.662315406,1.861225164,13.37624152,14.38030241,-900.914986,-900.634205,-900.900314,7.640444103,-0.399245661,4.019844882,3.620599221,1.630503055,0.613307652,27.1
00003598_LB-C,C[C@@H]1C[C@@H](C)N2[C]N([C@H](C)c3ccccc3)N=C12,23.81286812,74.88113403,-0.30635,0.05787,-8.33621239,1.574723718,-3.380744336,9.910936108,0.576607101,1.734283187,14.92481005,2.965770486,1.593104299,2.90314397,13.30703041,15.42222122,-747.279076,-746.978812,-747.223663,8.17060381,-1.507865308,4.839234559,3.331369251,1.146671126,0.872089631,34.1
00003599_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,114.0942535,-7.893482685,-0.31673,0.02042,-8.618666722,0.555656788,-4.031504967,9.17432351,0.885789142,1.128936846,12.940097,2.683316154,1.54094521,2.668055233,13.25487132,15.18713248,-2047.464429,-2047.154243,-2047.448792,8.44059532,-0.425504662,4.433049991,4.007545329,1.811441287,0.552046598,29.7
00003600_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,95.24478912,-13.19262695,-0.32508,0.0236,-8.845881912,0.64218904,-4.101846436,9.488070952,0.886647258,1.127844237,12.93651473,2.456100964,1.532431284,2.469018262,13.2463574,14.98809551,-1164.87551,-1164.555053,-1164.853701,8.72008361,-0.593453423,4.656768516,4.063315094,1.772745359,0.564096809,29.4
00003601_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3c(F)cccc3F)N=C12,109.4147873,-5.22133255,-0.31261,0.03701,-8.506555754,1.007093914,-3.74973092,9.513649668,0.738963619,1.353246594,13.67552803,2.795427122,1.525197505,2.762340552,13.23912362,15.2814178,-867.142865,-866.834933,-867.107569,8.379260825,-0.960453574,4.6698572,3.709403625,1.473243685,0.678774333,31
00003602_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,94.39768982,108.8030319,-0.28973,0.04454,-7.883958922,1.211995756,-3.335981583,9.095954678,0.611742995,1.634673396,14.59822535,3.418023954,1.757656234,1.938800063,13.47158235,14.45787731,-983.182453,-982.903369,-983.147334,7.594266358,-0.955637157,4.274951757,3.319314601,1.288651901,0.776004753,36.1
00003603_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,71.00927734,-3.407876492,-0.32625,0.01103,-8.87771925,0.300141742,-4.288788754,9.177860992,1.002069491,0.997934783,12.51058833,2.424263626,1.613147668,1.70729723,13.32707378,14.22637448,-1342.852941,-1342.533572,-1342.847191,8.690477607,-0.15646555,4.423471578,4.267006028,2.058037463,0.485899804,33.1
00003604_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,114.2064514,-4.655874252,-0.31335,0.02195,-8.52669219,0.59729023,-3.96470098,9.12398242,0.861403121,1.160896653,13.04488172,2.775290686,1.535449618,1.701480867,13.24937573,14.22055811,-1587.866673,-1587.560207,-1587.851367,8.339368912,-0.416497688,4.3779333,3.961435612,1.792280858,0.557948268,33.3
00003605_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,107.6610565,-7.308119297,-0.31075,0.02548,-8.45594255,0.693346472,-3.881298039,9.149289022,0.823259295,1.214684129,13.22123152,2.846040326,1.534900027,1.677944433,13.24882614,14.19702168,-966.397255,-966.089267,-966.376198,8.380784663,-0.57299045,4.476887556,3.903897107,1.702121443,0.587502146,30.9
00003606_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3cc(F)cc(F)c3)N=C12,109.2936325,-4.278478622,-0.31246,0.02635,-8.502474044,0.71702039,-3.892726827,9.219494434,0.821808737,1.216828144,13.22826097,2.799508832,1.532570501,1.7050621,13.24649662,14.22413935,-867.155943,-866.847318,-867.133991,8.398118325,-0.597344653,4.497731489,3.900386836,1.691187825,0.591300378,32.8
00003607_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,101.827858,12.12157631,-0.33867,-0.04498,-9.215684838,-1.223968772,-5.219826805,7.991716066,1.704677171,0.586621336,11.16203939,2.086298038,1.631519605,1.662368574,13.34544572,14.18144582,-1077.685249,-1077.354413,-1077.730251,9.00251073,1.224567423,3.888971654,5.113539077,3.361850409,0.297455234,33.2
00003608_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3ccc(Br)cc3)N=C12,116.6894913,0.521562815,-0.2976,0.02989,-8.09811264,0.813348746,-3.642381947,8.911461386,0.744375455,1.343408079,13.64327108,3.203870236,1.532334921,1.683811839,13.24626104,14.20288908,-3242.260147,-3241.966812,-3242.218835,7.982056019,-1.124157357,4.553106688,3.428949331,1.291172635,0.774489773,30.8
00003609_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3ccc(C#N)cc3)N=C12,120.6747818,-1.474542856,-0.31365,0.00214,-8.53485561,0.058232396,-4.238311607,8.593088006,1.045217113,0.956739023,12.37552224,2.767127266,1.555923104,1.699948263,13.26984922,14.21902551,-760.887242,-760.578364,-760.888593,8.405002809,0.036762601,4.184120104,4.220882705,2.128984156,0.469707582,30.8
00003610_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,2.282365561,178.4537964,-0.28888,0.04397,-7.860829232,1.196485258,-3.332171987,9.05731449,0.612950459,1.631453219,14.58766755,3.441153644,1.655517347,1.807294634,13.36944346,14.32637188,-825.913035,-825.631839,-825.876389,7.651736834,-0.997188964,4.324462899,3.327273935,1.280014663,0.781241051,32.5
00003611_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,80.08181763,2.265660524,-0.31427,0.01922,-8.551726678,0.523003108,-4.014361785,9.074729786,0.887910765,1.126239301,12.93125272,2.750256198,1.577549691,1.70991005,13.29147581,14.2289873,-1005.750484,-1005.442004,-1005.710322,8.394172672,-1.092864247,4.743518459,3.650654213,1.404788059,0.711851153,32.7
00003613_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3ccc(F)cc3)N=C12,116.0008316,1.003917098,-0.29724,0.03968,-8.088316536,1.079748352,-3.504284092,9.168064888,0.669716409,1.493169326,14.13428437,3.21366634,1.527569248,1.694896595,13.24149536,14.21397384,-767.900154,-767.605955,-767.853592,8.005566669,-1.267017207,4.636291938,3.369274731,1.224255544,0.81682293,32.6
00003614_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3ccc(O)cc3)N=C12,112.8586578,10.25707054,-0.27936,0.04818,-7.601776704,1.311045252,-3.145365726,8.912821956,0.555005227,1.801784832,15.14612368,3.700206172,1.533590204,1.720307731,13.24751632,14.23938498,-743.877651,-743.60064,-743.834504,7.537857125,-1.174090276,4.355973701,3.181883425,1.162126177,0.86049176,30.8
00003615_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,106.0006561,9.298717499,-0.32216,-0.02441,-8.766424624,-0.664230274,-4.715327449,8.10219435,1.372116737,0.728800963,11.62819528,2.535558252,1.584349454,1.690756716,13.29827557,14.20983396,-873.169454,-872.853593,-873.192651,8.595020015,0.631222846,3.981898585,4.613121431,2.672203834,0.374222949,30.8
00003616_LB-C,C[C@@H]1C[C@@H](C)N2[C]N(c3ccccc3)N=C12,118.5359192,2.257236242,-0.29693,0.04094,-8.079881002,1.114034716,-3.482923143,9.193915718,0.659716382,1.515802893,14.2084917,3.222101874,1.526836631,1.734024533,13.24076275,14.25310178,-668.644903,-668.35204,-668.586719,7.969212238,-1.583268098,4.776240168,3.19297207,1.067269472,0.93697049,32.6
00003617_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(C)N=C12,-57.70865631,153.8528748,-0.30186,0.08418,-8.214033204,2.290655652,-2.961688776,10.50468886,0.417508816,2.395159006,17.09158429,3.087949672,1.586329717,2.999220946,13.30025583,15.51829819,-672.277754,-671.979326,-672.197851,8.120643679,-2.174272494,5.147458087,2.973185592,0.858659985,1.164605336,34.8
00003618_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(C3CCCCC3)N=C12,65.20321655,91.44806671,-0.29973,0.08323,-8.156072922,2.264804822,-2.94563405,10.42087774,0.416316177,2.402020523,17.11408074,3.145909954,1.720506515,1.868836768,13.43443263,14.38791401,-867.662001,-867.346549,-867.585695,8.583890553,-2.076393088,5.330141821,3.253748732,0.993114364,1.006933376,36.5
00003619_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccc3)N=C12,51.00189972,157.5956116,-0.30625,0.05329,-8.33349125,1.450095506,-3.441697872,9.783586756,0.605365115,1.65189565,14.65469093,2.968491626,1.693098048,1.812225985,13.40702416,14.33130323,-903.330625,-903.013219,-903.27985,8.637061628,-1.381658835,5.009360232,3.627701397,1.313562692,0.761288369,33.2
00003620_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccn3)N=C12,25.67517853,160.0003815,-0.31005,0.03712,-8.43689457,1.010087168,-3.713403701,9.446981738,0.729829242,1.37018352,13.73105812,2.865088306,1.685351391,2.81886798,13.39927751,15.33794523,-919.370256,-919.066856,-919.333502,8.25593876,-1.000127796,4.628033278,3.627905482,1.421953711,0.703257773,30.5
00003621_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N([C@H](C)C3CCCCC3)N=C12,74.82326508,79.71801758,-0.30092,0.08169,-8.188454488,2.222899266,-2.982777611,10.41135375,0.427272115,2.340428886,16.9121439,3.113528388,1.769985212,3.058128222,13.48391133,15.57720547,-946.28588,-945.992614,-946.211688,7.980178432,-2.018868189,4.999523311,2.980655122,0.888515205,1.125473143,31.4
00003622_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-64.09867096,32.78425217,-0.28225,0.01997,-7.68041765,0.543411658,-3.568502996,8.223829308,0.774226529,1.291611645,13.47344919,3.621565226,1.769559535,1.914961961,13.48348565,14.43403921,-1096.284844,-1096.007277,-1096.269481,7.552986664,-0.418048738,3.985517701,3.567468963,1.596635087,0.626317189,41.2
00003623_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N([C@H](C)c3ccccc3)N=C12,66.42868042,132.6129303,-0.30252,0.05638,-8.231992728,1.534178732,-3.348906998,9.76617146,0.574184988,1.741598999,14.94879597,3.069990148,1.716696563,3.000424752,13.43062268,15.519502,-942.647656,-942.353899,-942.59439,7.99353923,-1.449442432,4.721490831,3.272048399,1.133783916,0.882002281,36.4
00003624_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,19.87229729,150.5343628,-0.31297,0.02036,-8.516351858,0.554024104,-3.981163877,9.070375962,0.873705009,1.144551067,12.99129042,2.785631018,1.678361737,1.802860511,13.39228785,14.32193776,-2242.843606,-2242.511358,-2242.828701,9.040933227,-0.405585917,4.723259572,4.317673655,1.973457684,0.506724825,39.4
00003625_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,13.69905567,133.8648529,-0.32349,0.02419,-8.802615786,0.658243766,-4.07218601,9.460859552,0.876384371,1.141051841,12.97981772,2.49936709,1.67235561,1.735642553,13.38628172,14.2547198,-1360.245843,-1359.907458,-1360.224303,9.207929589,-0.586133556,4.897031572,4.310898017,1.897459863,0.527020371,29.8
00003626_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(F)cccc3F)N=C12,21.41783333,152.3813629,-0.30918,0.03712,-8.413220652,1.010087168,-3.701566742,9.42330782,0.727005665,1.375505099,13.74850567,2.888762224,1.667144601,2.806492222,13.38107072,15.32556947,-1062.511902,-1062.211124,-1062.477257,8.184590469,-0.942738953,4.563664711,3.620925758,1.436466543,0.696152656,38.5
00003627_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,90.88307953,70.68540192,-0.28987,0.04498,-7.887768518,1.223968772,-3.331899873,9.11173729,0.609189906,1.641524245,14.62068682,3.414214358,1.846376384,1.999904166,13.5603025,14.51898141,-1178.550838,-1178.272502,-1178.516304,7.57391223,-0.939718488,4.256815359,3.317096871,1.292413545,0.773746147,44.3
00003628_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,36.65600586,153.4613037,-0.32496,0.01124,-8.842616544,0.305856136,-4.268380204,9.14847268,0.995743782,1.004274411,12.53137369,2.459366332,1.732474844,2.427834598,13.44640096,14.94691184,-1538.222283,-1537.907612,-1538.217445,8.562638449,-0.131648753,4.347143601,4.215494848,2.043916471,0.489256784,42.1
00003629_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,23.3527565,155.1968842,-0.31262,0.02229,-8.506827868,0.606542106,-3.950142881,9.113369974,0.856084457,1.168109047,13.06852857,2.795155008,1.67487017,1.809819526,13.38879628,14.32889677,-1783.244714,-1782.923476,-1783.230327,8.741335713,-0.391490412,4.566413062,4.174922651,1.908497863,0.523972292,40.7
00003630_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,22.50366592,152.6268158,-0.31001,0.02613,-8.435806114,0.711033882,-3.862386116,9.146839996,0.815474334,1.226280164,13.25925075,2.866176762,1.674227661,1.783950035,13.38815378,14.30302728,-1161.775095,-1161.469241,-1161.75497,8.322715536,-0.547629425,4.43517248,3.887543055,1.703765871,0.586935105,40.3
00003631_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(F)cc(F)c3)N=C12,21.61532402,152.5048523,-0.31139,0.02716,-8.473357846,0.739061624,-3.867148111,9.21241947,0.811667041,1.232032285,13.27810989,2.82862503,1.672588068,1.803372471,13.38651418,14.32244972,-1062.535236,-1062.229059,-1062.513804,8.331504818,-0.583194725,4.457349771,3.874155046,1.683632438,0.593953869,35.4
00003632_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,21.56198502,159.9997253,-0.33594,-0.04496,-9.141397716,-1.223424544,-5.18241113,7.917973172,1.695976012,0.589630981,11.17190694,2.16058516,1.74627482,2.231344333,13.46020093,14.75042158,-1273.066155,-1272.741649,-1273.111725,8.830262568,1.240023498,3.795119535,5.035143033,3.340166908,0.299386237,38.8
00003633_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Br)cc3)N=C12,22.80822182,156.0984802,-0.29754,0.03003,-8.096479956,0.817158342,-3.639660807,8.913638298,0.743082137,1.345746251,13.6509371,3.20550292,1.672589644,1.787319226,13.38651576,14.30639647,-3437.629931,-3437.337709,-3437.589467,7.951769731,-1.10108209,4.52642591,3.425343821,1.2960535,0.771573087,40.5
00003634_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(C#N)cc3)N=C12,24.95265961,157.1008148,-0.31264,0.00277,-8.507372096,0.075375578,-4.215998259,8.582747674,1.035486653,0.965729493,12.40499876,2.79461078,1.689410088,1.801424597,13.4033362,14.32050184,-956.255071,-955.948486,-956.256787,8.342607069,0.046694762,4.147956153,4.194650916,2.120935667,0.47149002,37.3
00003635_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,92.18074799,104.3803558,-0.28791,0.0447,-7.834434174,1.21634958,-3.309042297,9.050783754,0.604906781,1.653147282,14.65879458,3.467548702,1.765112748,1.89006636,13.47903886,14.40914361,-1021.282603,-1021.003398,-1021.246415,7.597558937,-0.984726143,4.29114254,3.306416397,1.273832002,0.785032876,35.2
00003636_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,36.19909668,152.8392029,-0.31368,0.01932,-8.535671952,0.525724248,-4.004973852,9.0613962,0.88506314,1.129862893,12.94313318,2.766310924,1.705750169,1.803563502,13.41967628,14.32264075,-1201.119906,-1200.813365,-1201.080437,8.341409767,-1.074006747,4.707708257,3.63370151,1.402358212,0.713084568,39.6
00003637_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Cl)cc3)N=C12,23.67006302,155.801239,-0.29709,0.03141,-8.084234826,0.854710074,-3.614762376,8.9389449,0.730875242,1.368222567,13.72462887,3.21774805,1.672138119,1.79080521,13.38606423,14.30988246,-1323.627517,-1323.335503,-1323.584867,7.94610976,-1.16056621,4.553337985,3.392771775,1.264006796,0.791134987,36.2
00003638_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(F)cc3)N=C12,22.84892273,156.1660004,-0.29658,0.04018,-8.070357012,1.093354052,-3.48850148,9.163711064,0.664012783,1.505995103,14.17633548,3.231625864,1.66898631,1.797340336,13.38291242,14.31641758,-963.270422,-962.978226,-963.224596,7.951062234,-1.246989616,4.599025925,3.352036309,1.221579047,0.8186126,37.1
00003639_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(O)cc3)N=C12,22.18436432,158.2761688,-0.27887,0.04958,-7.588443118,1.349141212,-3.119650953,8.93758433,0.544454839,1.836699629,15.26059674,3.713539758,1.673082674,1.814981057,13.38700879,14.3340583,-939.247238,-938.971802,-939.194183,7.49499917,-1.443700827,4.469349999,3.025649172,1.024148133,0.97642125,35.2
00003640_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,21.88382912,158.8904419,-0.32088,-0.02406,-8.731594032,-0.654706284,-4.693150158,8.076887748,1.363499103,0.733407156,11.64329733,2.570388844,1.710587315,1.791257755,13.42451343,14.310335,-1068.539636,-1068.226486,-1068.563127,8.52124991,0.639222997,3.941013456,4.580236454,2.66156995,0.375718098,36.9
00003641_LB-C,C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccccc3)N=C12,24.48251343,157.8330078,-0.29628,0.04113,-8.062193592,1.119204882,-3.471494355,9.181398474,0.656287443,1.523722586,14.23445753,3.239789284,1.668556858,1.828569348,13.38248297,14.34764659,-864.014882,-863.723895,-863.957048,7.918163652,-1.573744108,4.74595388,3.172209772,1.060157251,0.943256294,33.9
00003642_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(C)[C]N21,-100.2614746,128.8814087,-0.30839,0.07519,-8.391723646,2.046025166,-3.17284924,10.43774881,0.482238674,2.073661971,16.03751108,2.91025923,1.48301162,1.667710998,13.19693774,14.18678824,-591.446648,-591.114169,-591.375129,9.047219061,-1.946132117,5.496675589,3.550543472,1.146725757,0.872048085,25.8
00003643_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(C3CCCCC3)[C]N21,-47.82258606,161.1890106,-0.31083,0.07199,-8.458119462,1.958948686,-3.249585388,10.41706815,0.506851114,1.97296597,15.70736509,2.843863414,1.630281328,2.848414606,13.34420744,15.36749185,-786.828466,-786.5225,-786.763721,8.325763212,-1.761802093,5.043782653,3.28198056,1.067789508,0.936514165,27.6
00003644_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccc3)[C]N21,32.376194,82.8432312,-0.3107,0.05187,-8.45458198,1.411455318,-3.521563331,9.866037298,0.628489834,1.591115632,14.4554151,2.847400896,1.606685786,2.815956144,13.3206119,15.33503339,-822.499773,-822.1941,-822.449688,8.317790272,-1.362882969,4.840336621,3.477453652,1.249157326,0.800539675,28.3
00003645_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccn3)[C]N21,63.09738159,63.15166092,-0.31476,0.03449,-8.565060264,0.938521186,-3.813269539,9.50358145,0.765028671,1.307140553,13.5243629,2.736922612,1.597851858,1.700762068,13.31177797,14.21983931,-838.537884,-838.206697,-838.503397,9.012061932,-0.938439552,4.975250742,4.03681119,1.637690785,0.61061588,27.2
00003646_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,69.5652771,31.10595131,-0.32315,0.01535,-8.79336391,0.41769499,-4.18783446,9.2110589,0.9520055,1.0504141,12.68264914,2.508618966,1.592174205,2.514126257,13.30610032,15.0332035,-2162.007643,-2161.692072,-2161.996927,8.587128709,-0.291597362,4.439363036,4.147765674,1.93766087,0.516086182,31.6
00003647_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,67.55840302,10.71259499,-0.32869,0.02049,-8.944115066,0.557561586,-4.19327674,9.501676652,0.925287739,1.080744894,12.78209292,2.35786781,1.582566363,2.383229025,13.29649248,14.90230627,-1279.414676,-1279.091214,-1279.396307,8.801853867,-0.499846207,4.650850037,4.15100383,1.852439088,0.539828816,29.3
00003648_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3c(F)cccc3F)[C]N21,58.8288765,25.83983612,-0.31462,0.03497,-8.561250668,0.951582658,-3.804834005,9.512833326,0.760906941,1.314221157,13.54757765,2.740732208,1.57521461,2.717448124,13.28914073,15.23652537,-981.68254,-981.373333,-981.649559,8.41395536,-0.897459183,4.655707272,3.758248088,1.516893983,0.659241853,30.9
00003649_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,99.31845093,93.33689117,-0.29009,0.04397,-7.893755026,1.196485258,-3.348634884,9.090240284,0.616779933,1.621323825,14.5544569,3.40822785,1.78715194,1.955407643,13.50107806,14.47448489,-1097.722975,-1097.443779,-1097.688747,7.597314034,-0.931391799,4.264352917,3.332961118,1.302498882,0.767754978,34.3
00003650_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,48.59695435,64.52249146,-0.32782,0.00967,-8.920441148,0.263134238,-4.328653455,9.183575386,1.020149558,0.980248428,12.45260113,2.381541728,1.654956034,1.736194118,13.36888215,14.25527136,-1457.391285,-1457.070832,-1457.387332,8.719974764,-0.107566664,4.413770714,4.30620405,2.10062943,0.476047791,34.9
00003651_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,70.40246582,33.42841339,-0.31343,0.02155,-8.528869102,0.58640567,-3.971231716,9.115274772,0.865068895,1.155977294,13.02875291,2.773113774,1.583588698,1.73283339,13.29751481,14.25191064,-1702.407221,-1702.100987,-1702.392647,8.333055868,-0.396578944,4.364817406,3.968238462,1.803845961,0.554371062,31.5
00003652_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,58.78449631,25.67137718,-0.31403,0.02213,-8.545195942,0.602188282,-3.97150383,9.147384224,0.86215044,1.159890378,13.04158251,2.756786934,1.584857321,1.704098732,13.29878344,14.22317598,-1080.935988,-1080.625104,-1080.918915,8.459588878,-0.464580232,4.462084555,3.997504323,1.790647467,0.558457216,32.8
00003653_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)cc(F)c3)[C]N21,58.3500824,25.52865219,-0.31252,0.02597,-8.504106728,0.706680058,-3.898713335,9.210786786,0.825117659,1.211948367,13.21226194,2.797876148,1.581003228,1.735943284,13.29492934,14.25502053,-981.69648,-981.388179,-981.675292,8.389301831,-0.576555143,4.482928487,3.906373344,1.701984846,0.587549297,31
00003654_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,69.8482132,51.06619263,-0.3306,-0.04097,-8.99608884,-1.114851058,-5.055469949,7.881237782,1.621431627,0.616738926,11.26078414,2.305894036,1.665355086,1.711383069,13.3792812,14.23046032,-1192.222217,-1191.900036,-1192.263382,8.766996063,1.120157281,3.823419391,4.943576672,3.195954696,0.312895549,33.2
00003655_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Br)cc3)[C]N21,70.81030273,35.23976898,-0.29942,0.02788,-8.147637388,0.758653832,-3.694491778,8.90629122,0.766271232,1.305020935,13.51741343,3.154345488,1.581670971,1.713248053,13.29559709,14.2323253,-3356.797513,-3356.50262,-3356.757981,8.02445138,-1.075721065,4.550086222,3.474365158,1.326481814,0.753873886,32.6
00003656_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C#N)cc3)[C]N21,68.86575317,44.49411392,-0.31648,-0.00084,-8.611863872,-0.022857576,-4.317360724,8.589006296,1.08508499,0.921586797,12.26027073,2.690119004,1.603946859,1.725195337,13.31787297,14.24427258,-875.424616,-875.113206,-875.429294,8.473902074,0.127294929,4.173303572,4.300598502,2.215888103,0.451286326,30.9
00003657_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,48.42490768,173.8112793,-0.29475,0.03706,-8.02056015,1.008454484,-3.506052833,9.029014634,0.680716942,1.469039387,14.05517098,3.281422726,1.695370508,1.820181889,13.40929662,14.33925914,-940.455276,-940.168583,-940.425993,7.8013179,-0.796831426,4.299074663,3.502243237,1.426552067,0.700990888,30.9
00003658_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,40.45719147,64.56542206,-0.31724,0.01588,-8.632544536,0.432117032,-4.100213752,9.064661568,0.927323799,1.078371978,12.77431298,2.66943834,1.623380869,1.733536491,13.33730698,14.25261374,-1120.289218,-1119.978167,-1120.252051,8.464133181,-1.011366104,4.737749643,3.726383539,1.465456739,0.682381113,32.5
00003659_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Cl)cc3)[C]N21,70.77105713,35.10128784,-0.29921,0.02938,-8.141922994,0.799470932,-3.671226031,8.941393926,0.753680057,1.326822954,13.58889442,3.160059882,1.581024453,1.716209543,13.29495057,14.23528679,-1242.794048,-1242.498994,-1242.752334,8.028832416,-1.13509634,4.581964378,3.446868038,1.296485338,0.771316089,32.5
00003660_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(F)cc3)[C]N21,70.78915405,35.54736328,-0.29752,0.03975,-8.095935728,1.08165315,-3.507141289,9.177588878,0.670112825,1.492286019,14.13138833,3.206047148,1.57633011,1.727033682,13.29025622,14.24611093,-882.440195,-882.146158,-882.393937,8.001158422,-1.258744941,4.629951681,3.37120674,1.22733839,0.814771222,30.7
00003661_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(O)cc3)[C]N21,72.82744598,39.93486023,-0.28141,0.04603,-7.657560074,1.252540742,-3.202509666,8.910100816,0.575530422,1.737527613,14.93544735,3.644422802,1.582449961,1.74706599,13.29637608,14.26614324,-858.415338,-858.136583,-858.363627,7.585313807,-1.407128705,4.496221256,3.089092551,1.061168061,0.9423578,32.5
00003662_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,70.58854675,47.65283966,-0.3241,-0.02528,-8.81921474,-0.687904192,-4.753559466,8.131310548,1.389464064,0.719701953,11.5983629,2.482768136,1.627859046,1.720011369,13.34178516,14.23908862,-987.70783,-987.390471,-987.732149,8.635782693,0.661754037,3.987014328,4.648768365,2.710179288,0.368979279,30.9
00003663_LB-C,C[C@@H]1C[C@@H](CCO)C2=NN(c3ccccc3)[C]N21,72.86376953,38.97051239,-0.30323,0.03402,-8.251312822,0.925731828,-3.662790497,9.17704465,0.730956138,1.368071145,13.72413241,3.050670054,1.57803113,1.744344915,13.29195724,14.26342216,-783.187031,-782.888308,-783.157964,8.128671042,-0.790953764,4.459812403,3.668858639,1.509090798,0.662650651,30.9
00003664_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(C)N=C12,82.77262878,36.2559433,-0.29948,0.05515,-8.149270072,1.50070871,-3.324280681,9.649978782,0.572583748,1.746469408,14.96476428,3.152712804,1.571551508,1.743509217,13.28547762,14.26258646,-783.172722,-782.874631,-783.117182,8.111473437,-1.511321156,4.811397297,3.300076141,1.131740102,0.883595092,30.5
00003665_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(C3CCCCC3)N=C12,51.1243248,162.987381,-0.30467,0.05084,-8.290497238,1.383427576,-3.453534831,9.673924814,0.616445913,1.622202336,14.55733723,3.011485638,1.703376516,1.848510377,13.41730263,14.36758762,-978.551653,-978.247501,-978.500628,8.276401733,-1.388461685,4.832431709,3.443970024,1.227221639,0.814848735,26.1
00003666_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,29.13047028,13.44773197,-0.30252,0.05011,-8.231992728,1.363563254,-3.434214737,9.595555982,0.614546509,1.627216143,14.5737757,3.069990148,1.674831104,1.830124552,13.38875722,14.3492018,-1014.22576,-1013.924695,-1014.177715,8.192400141,-1.307371713,4.749885927,3.442514214,1.24749355,0.801607351,32.3
00003667_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,12.56551266,10.07350826,-0.30858,0.03707,-8.396893812,1.008726598,-3.694083607,9.40562041,0.725430812,1.378491214,13.75829607,2.905089064,1.672581267,1.80813608,13.38650738,14.32721333,-1030.265525,-1029.959241,-1030.224544,8.334416438,-1.115150383,4.724783411,3.609633027,1.378841045,0.72524676,27.2
00003668_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,83.30986786,112.7979736,-0.30659,0.04645,-8.342743126,1.26396953,-3.539386798,9.606712656,0.652005496,1.533729402,14.26726628,2.95923975,1.753340556,1.860338291,13.46726667,14.37941554,-1057.181371,-1056.875834,-1057.135947,8.314089522,-1.236050634,4.775070078,3.539019444,1.311463332,0.762507022,29.6
00003669_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-67.70696259,-51.98798752,-0.28548,0.01743,-7.768310472,0.474294702,-3.647007885,8.242605174,0.806824192,1.239427387,13.30235577,3.533672404,1.755516115,1.905167125,13.46944223,14.42424437,-1207.177138,-1206.896153,-1207.164463,7.645995229,-0.344904495,3.995449862,3.650545367,1.667707259,0.59962562,32.9
00003670_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,9.092337608,35.61079025,-0.30221,0.05183,-8.223557194,1.410366862,-3.406595166,9.633924056,0.60229303,1.660321388,14.6823159,3.078425682,1.700634368,1.851195829,13.41456048,14.37027307,-1053.545465,-1053.244812,-1053.496156,8.181189044,-1.341766923,4.761477983,3.419711061,1.228024552,0.814315966,30.1
00003671_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,13.39177704,-24.62401009,-0.30135,0.01998,-8.20015539,0.543683772,-3.828235809,8.743839162,0.838040884,1.193259206,13.1509869,3.101827486,1.659448181,1.794580203,13.3733743,14.31365745,-2353.725481,-2353.426822,-2353.675504,8.126929513,-1.359944138,4.743436825,3.383492687,1.206722382,0.828691019,38.8
00003672_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,13.93393803,-54.11902618,-0.30995,0.02058,-8.43417343,0.560010612,-3.937081409,8.994184042,0.861701848,1.160494204,13.04356223,2.867809446,1.656970804,1.800572489,13.37089692,14.31964973,-1471.142161,-1470.832784,-1471.105,8.418581298,-1.011202835,4.714892067,3.703689231,1.454679527,0.687436636,29.6
00003673_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,15.8520546,-27.35787773,-0.30358,0.03286,-8.260836812,0.894166604,-3.683335104,9.155003416,0.740958625,1.349603022,13.66358207,3.041146064,1.648647185,1.811970774,13.3625733,14.33104802,-1173.409518,-1173.107402,-1173.379221,8.220999322,-0.824423786,4.522711554,3.698287768,1.512072156,0.661344101,32
00003674_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-78.98408508,67.28619385,-0.29233,0.0384,-7.954708562,1.04491776,-3.454895401,8.999626322,0.663155436,1.507942099,14.18271898,3.347274314,1.835282442,1.990894049,13.54920856,14.50997129,-1289.449027,-1289.168002,-1289.420999,7.647083685,-0.762681119,4.204882402,3.442201283,1.408927592,0.709759682,38
00003675_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-2.878911257,-39.8199234,-0.30548,0.01063,-8.312538472,0.289257182,-4.011640645,8.601795654,0.935459369,1.068993516,12.74356437,2.989444404,1.713996697,1.843244804,13.42792281,14.36232205,-1649.115088,-1648.811054,-1649.110634,8.273190788,-0.121199576,4.197195182,4.075995606,1.979147914,0.505267945,44.2
00003676_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,14.18309975,-24.89665031,-0.30692,0.02149,-8.351722888,0.584772986,-3.883474951,8.936495874,0.843808239,1.185103384,13.12424689,2.950259988,1.655430846,1.804606856,13.36935696,14.3236841,-1894.13244,-1893.826502,-1894.118708,8.325001293,-0.373666945,4.349334119,3.975667174,1.817051651,0.550342088,34.6
00003677_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,15.78005791,-27.62409782,-0.31173,0.02167,-8.482609722,0.589671038,-3.946469342,9.07228076,0.858363,1.165008277,13.05836226,2.819373154,1.657533917,1.76477491,13.37146003,14.28385216,-1272.663738,-1272.352837,-1272.647784,8.460051471,-0.434130676,4.447091074,4.012960398,1.810605055,0.552301562,31.1
00003678_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,17.8255806,-16.61323547,-0.3115,0.02672,-8.4763511,0.727088608,-3.874631246,9.203439708,0.815606326,1.226081711,13.2586001,2.825631776,1.65383333,1.79027485,13.36775944,14.3093521,-1173.421497,-1173.114848,-1173.400608,8.344348599,-0.568418935,4.456383767,3.887964832,1.696024324,0.589614185,31.2
00003679_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-1.517880082,-22.13981247,-0.30918,-0.04466,-8.413220652,-1.215261124,-4.814240888,7.197959528,1.609964271,0.621131797,11.27518679,2.888762224,1.725813474,1.824023476,13.43973959,14.34310072,-1383.947491,-1383.640602,-1383.992726,8.350879335,1.230907679,3.559985828,4.790893507,3.223701119,0.310202455,47.3
00003680_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,19.16976166,-23.67218781,-0.29835,0.02903,-8.11852119,0.789946942,-3.664287124,8.908468132,0.75360881,1.326948395,13.58930569,3.183461686,1.654165342,1.77101081,13.36809146,14.29008806,-3548.522823,-3548.229606,-3548.482651,7.978845074,-1.093136361,4.535990717,3.442854356,1.306577423,0.765358396,33.3
00003681_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,19.64417267,-25.13203812,-0.31045,-0.00166,-8.44777913,-0.045170924,-4.246475027,8.402608206,1.073032903,0.931937872,12.29420818,2.854203746,1.672954963,1.75865307,13.38688108,14.27773032,-1067.152035,-1066.840138,-1067.158222,8.487154026,0.168356932,4.159398547,4.327755479,2.251463435,0.444155559,34.6
00003682_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-42.85269928,56.9884491,-0.28996,0.04254,-7.890217544,1.157572956,-3.366322294,9.0477905,0.626237189,1.596839052,14.47418014,3.411765332,1.750490418,1.875172971,13.46441653,14.39425022,-1132.175819,-1131.89447,-1132.141794,7.655900179,-0.925867885,4.290884032,3.365016147,1.319463959,0.757883528,33.2
00003683_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-1.157846212,-34.18149185,-0.30901,0.01492,-8.408594714,0.405994088,-4.001300313,8.814588802,0.908176465,1.101107592,12.84885488,2.893388162,1.68408653,1.812976665,13.39801264,14.33205391,-1312.016658,-1311.709122,-1312.007501,8.36848511,-0.24917479,4.30882995,4.05965516,1.912444934,0.522890872,33.6
00003684_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,18.20861244,-16.62175179,-0.29688,0.03184,-8.078520432,0.866410976,-3.606054728,8.944931408,0.72687146,1.375759065,13.74933833,3.223462444,1.64992317,1.776406525,13.36384928,14.29548377,-1434.522044,-1434.230153,-1434.497,7.942762757,-0.681482302,4.31212253,3.630640228,1.528429257,0.654266461,31.1
00003685_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,19.21835518,-23.80652237,-0.30096,0.03452,-8.189542944,0.939337528,-3.625102708,9.128880472,0.719768962,1.389334707,13.79384798,3.112439932,1.652012757,1.771895762,13.36593887,14.29097301,-1074.165483,-1073.868034,-1074.136984,8.094003719,-0.775497689,4.434750704,3.659253015,1.509682677,0.662390856,34.7
00003686_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,22.33237076,-23.10316086,-0.28366,0.04316,-7.718785724,1.174444024,-3.27217085,8.893229748,0.601980516,1.661183332,14.6851419,3.583197152,1.656727161,1.793658813,13.37065328,14.31273606,-1050.142959,-1049.862495,-1050.106433,7.63181809,-0.993923596,4.312870843,3.318947247,1.277039265,0.783061279,34.7
00003687_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,22.02515602,-24.89525223,-0.30641,-0.02442,-8.337845074,-0.664502388,-4.501173731,7.673342686,1.32019159,0.757465816,11.72217703,2.964137802,1.691292739,1.812288106,13.40521885,14.33136535,-1179.431578,-1179.126717,-1179.455288,8.295694615,0.645182294,3.825256161,4.470438455,2.612219828,0.382816174,41.7
00003688_LB-C,C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccccc3)N=C12,20.76983261,-22.79001045,-0.30136,0.03646,-8.200427504,0.992127644,-3.60414993,9.192555148,0.7065444,1.415339221,13.87910743,3.101555372,1.652873208,1.801927355,13.36679932,14.3210046,-974.91124,-974.614833,-974.860695,8.06564944,-1.375400213,4.720524826,3.345124613,1.185234597,0.843714825,32.8
00003689_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C)[C]N21,91.52507019,48.82356262,-0.3059,0.04326,-8.32396726,1.177165164,-3.573401048,9.501132424,0.671982795,1.488133338,14.11777318,2.978015616,1.564859857,2.954602321,13.27878597,15.47367957,-707.960099,-707.655604,-707.918352,8.285735243,-1.135994316,4.710864779,3.574870464,1.356406884,0.737241909,27.4
00003690_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C3CCCCC3)[C]N21,49.61189651,161.5483246,-0.3037,0.0452,-8.26410218,1.22995528,-3.51707345,9.49405746,0.651449905,1.53503745,14.2715549,3.037880696,1.694678387,1.827830894,13.4086045,14.34690814,-903.33363,-903.016145,-903.290063,8.639211329,-1.185519064,4.912365196,3.726846133,1.413716361,0.707355469,36.8
00003691_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccc3)[C]N21,18.28978539,12.08825207,-0.30876,0.0445,-8.401791864,1.2109073,-3.595442282,9.612699164,0.672402464,1.487204545,14.114728,2.900191012,1.668381908,2.864257561,13.38230802,15.38333481,-939.010585,-938.707916,-938.967722,8.236047227,-1.166362238,4.701204732,3.534842494,1.328926538,0.752487042,28.4
00003692_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-11.88639069,5.249844551,-0.30992,0.03678,-8.433357088,1.000835292,-3.716260898,9.43419238,0.731943685,1.366225327,13.71808063,2.868625788,1.657762685,2.813677401,13.3716888,15.33275465,-955.05372,-954.750324,-955.017434,8.255829914,-0.98739286,4.621611387,3.634218527,1.428889536,0.699844162,29.3
00003693_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,10.4896574,-23.13969612,-0.31665,0.01972,-8.61648981,0.536608808,-4.039940501,9.153098618,0.891562515,1.121626339,12.91612848,2.685493066,1.645065603,1.774172382,13.35899172,14.29324963,-2278.513404,-2278.19541,-2278.502547,8.653061932,-0.29543417,4.474248051,4.178813881,1.951443601,0.512441149,29.9
00003694_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,5.065970898,-45.43832016,-0.32384,0.02355,-8.812139776,0.64082847,-4.085655653,9.452968246,0.882928075,1.132595087,12.95209106,2.4898431,1.648155804,1.762074163,13.36208192,14.28115141,-1395.924155,-1395.601919,-1395.884371,8.76849269,-1.082578338,4.925535514,3.842957176,1.499158804,0.667040741,29.4
00003695_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,5.521566391,-28.44959641,-0.31307,0.03612,-8.519072998,0.982875768,-3.768098615,9.501948766,0.747139746,1.338437696,13.62697498,2.782909878,1.639006405,1.726612537,13.35293252,14.24568978,-1098.193408,-1097.866322,-1098.15979,8.90046798,-0.914792845,4.907630413,3.992837568,1.624282036,0.615656627,29.1
00003696_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,-80.01068115,66.07733154,-0.28925,0.04085,-7.87089745,1.11158569,-3.37965588,8.98248314,0.635797123,1.57282876,14.39545902,3.431085426,1.828000692,1.991557687,13.54192681,14.51063493,-1214.233731,-1213.956249,-1214.202924,7.550673695,-0.8383016,4.194487647,3.356186047,1.342712833,0.744760887,34.9
00003697_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-3.123688459,-41.05979919,-0.32498,0.01002,-8.843160772,0.272658228,-4.285251272,9.115819,1.007225926,0.992825914,12.49383818,2.458822104,1.708887632,1.785022979,13.42281375,14.30410022,-1573.903208,-1573.585842,-1573.899306,8.635973172,-0.106178883,4.371076028,4.264897145,2.08064874,0.480619328,35
00003698_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,9.491051674,-17.40335655,-0.31371,0.02055,-8.536488294,0.55919427,-3.988647012,9.095682564,0.874552562,1.14344185,12.9876537,2.765494582,1.649814441,1.788817858,13.36374056,14.3078951,-1818.917818,-1818.595701,-1818.888344,8.765254534,-0.802028804,4.783641669,3.981612865,1.657026394,0.603490689,31.6
00003699_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,4.98934412,-29.41010857,-0.31051,0.02349,-8.449411814,0.639195786,-3.905108014,9.0886076,0.838955166,1.191958808,13.14672336,2.852571062,1.646248312,1.759150076,13.36017443,14.27822732,-1197.447502,-1197.140988,-1197.428947,8.34067506,-0.504907527,4.422791293,3.917883766,1.735308337,0.576266464,32.8
00003700_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,8.205482483,-16.65948868,-0.31288,0.02467,-8.513902832,0.671305238,-3.921298797,9.18520807,0.837029719,1.194700711,13.15571307,2.788080044,1.644879696,1.779388669,13.35880581,14.29846591,-1098.207058,-1097.899541,-1098.188255,8.367968094,-0.511655954,4.439812024,3.92815607,1.737732366,0.575462608,31.1
00003701_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-1.421657085,-21.33663177,-0.33042,-0.04473,-8.991190788,-1.217165922,-5.104178355,7.774024866,1.675620874,0.596793711,11.19539096,2.310792088,1.720623992,1.754113803,13.43455011,14.27319105,-1308.734975,-1308.407573,-1308.780505,8.909066783,1.238935042,3.83506587,5.074000912,3.356589708,0.297921428,34.4
00003702_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,8.311406136,-13.04953957,-0.29792,0.02823,-8.106820288,0.768177822,-3.669321233,8.87499811,0.758530771,1.31833808,13.56107556,3.195162588,1.640773903,1.764811197,13.35470002,14.28388844,-3473.310468,-3473.017826,-3473.289014,7.963198519,-0.583793376,4.273495947,3.689702572,1.592829996,0.62781339,30.7
00003703_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C#N)cc3)[C]N21,4.485779762,-12.08346272,-0.31281,0.00268,-8.511998034,0.072926552,-4.219535741,8.584924586,1.036962043,0.964355453,12.40049378,2.789984842,1.662023488,1.779329258,13.3759496,14.2984065,-991.936814,-991.629972,-991.938622,8.349600399,0.049198211,4.150201094,4.199399305,2.124590366,0.470678968,32.5
00003704_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-41.99266434,57.78355026,-0.28919,0.04355,-7.869264766,1.18505647,-3.342104148,9.054321236,0.616813776,1.621234868,14.55416525,3.43271811,1.742291058,1.868519715,13.45621717,14.38759696,-1056.962676,-1056.682307,-1056.927293,7.629233007,-0.962820966,4.296026986,3.33320602,1.293085729,0.773343931,32.3
00003705_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-3.143332243,-33.73869324,-0.3138,0.01894,-8.53893732,0.515383916,-4.011776702,9.054321236,0.888766363,1.125155093,12.92769799,2.763045556,1.674049749,1.787742104,13.38797586,14.30681935,-1236.799699,-1236.492836,-1236.786325,8.350171838,-0.363925264,4.357048551,3.993123287,1.829797557,0.546508545,30.8
00003706_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,9.118204117,-15.4583931,-0.29724,0.03184,-8.088316536,0.866410976,-3.61095278,8.954727512,0.72805007,1.373531906,13.74203628,3.21366634,1.640063101,1.767895538,13.35398922,14.28697278,-1359.306203,-1359.014054,-1359.280996,7.949783299,-0.68591776,4.317850529,3.631932769,1.527488684,0.654669335,32.3
00003707_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,8.89197731,-15.47421741,-0.29746,0.03985,-8.094303044,1.08437429,-3.504964377,9.178677334,0.669201827,1.494317498,14.13804882,3.207679832,1.639608625,1.772493888,13.35353474,14.29157113,-998.949841,-998.656814,-998.915524,7.973674908,-0.933813614,4.453744261,3.519930647,1.390954558,0.718930747,32.3
00003708_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21,4.477453709,-17.66557884,-0.27979,0.03889,-7.613477606,1.058251346,-3.27761313,8.671728952,0.619412109,1.614434052,14.53186782,3.68850527,1.645960035,1.793133287,13.35988615,14.31221053,-974.927933,-974.651604,-974.890772,7.519298951,-1.011202835,4.265250893,3.254048058,1.241290258,0.805613348,32.5
00003709_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,1.36019516,-20.10865784,-0.32139,-0.02459,-8.745471846,-0.669128326,-4.707300086,8.07634352,1.371825879,0.728955486,11.62870191,2.55651103,1.684692527,1.770209032,13.39861864,14.28928628,-1104.219683,-1103.905585,-1104.243735,8.547046317,0.654488593,3.946278862,4.600767455,2.681901345,0.372869793,32.6
00003710_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccccc3)[C]N21,9.181624413,-11.34337234,-0.29739,0.03703,-8.092398246,1.007638142,-3.542380052,9.100036388,0.689472871,1.45038339,13.99400467,3.20958463,1.638846698,1.805115731,13.35277281,14.32419298,-899.695428,-899.403323,-899.661864,7.948585997,-0.91332343,4.430954713,3.517631284,1.39628259,0.716187401,30.8
00003711_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(C)N=C12,91.52734375,48.78921509,-0.30662,0.04575,-8.343559468,1.24492155,-3.549318959,9.588481018,0.656916619,1.522263207,14.22967275,2.958423408,1.565185403,2.915271066,13.27911152,15.43434831,-707.960393,-707.655605,-707.915947,8.293708183,-1.209437884,4.751573034,3.542135149,1.32027029,0.757420664,25.8
00003712_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(C3CCCCC3)N=C12,49.69920349,161.7745972,-0.30436,0.04627,-8.282061704,1.259071478,-3.511495113,9.541133182,0.646180998,1.547554018,14.31259223,3.019921172,1.696291917,2.993487565,13.41021803,15.51256481,-903.334788,-903.03663,-903.290326,8.113296601,-1.209873267,4.661584934,3.451711667,1.277925169,0.782518432,26.1
00003713_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-9.7541008,5.899296284,-0.30131,0.05125,-8.199066934,1.39458425,-3.402241342,9.593651184,0.603276371,1.657615062,14.67344283,3.102915942,1.664439581,2.670175641,13.3783657,15.18925289,-939.010043,-938.716362,-938.96148,7.991471163,-1.321467218,4.656469191,3.335001973,1.194278079,0.837325928,42.9
00003714_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,13.52427864,11.21068001,-0.3116,0.03626,-8.47907224,0.986685364,-3.746193438,9.465757604,0.741301746,1.348978342,13.66153397,2.822910636,1.658027526,2.752554467,13.37195364,15.27163171,-955.050275,-954.74488,-955.014403,8.310225503,-0.976127341,4.643176422,3.667049081,1.448065693,0.690576405,28.9
00003715_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,82.11013794,113.969223,-0.30593,0.05683,-8.324783602,1.546423862,-3.38917987,9.871207464,0.581820422,1.718743381,14.87386061,2.977199274,1.742015178,2.860682967,13.45594129,15.37976021,-981.963315,-981.668136,-981.909029,8.032233841,-1.47719806,4.75471595,3.27751789,1.129628313,0.885246933,46.5
00003716_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-67.13243866,-51.65712738,-0.28406,0.01938,-7.729670284,0.527356932,-3.601156676,8.257027216,0.78529046,1.27341417,13.41378621,3.572312592,1.74715491,1.907973461,13.46108103,14.42705071,-1131.965393,-1131.685499,-1131.950678,7.616307592,-0.400415751,4.008361671,3.60794592,1.623764873,0.615852711,36.8
00003717_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,2.257161856,39.46595764,-0.30691,0.0458,-8.351450774,1.24628212,-3.552584327,9.597732894,0.65749149,1.520932233,14.22530896,2.950532102,1.696689577,1.816357465,13.41061569,14.33543471,-978.329379,-978.01317,-978.28547,8.604489583,-1.194825363,4.899657473,3.70483211,1.400687807,0.713934965,27.3
00003718_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,10.20639229,-23.08552551,-0.31694,0.01989,-8.624381116,0.541234746,-4.041573185,9.165615862,0.891064717,1.122252942,12.91818288,2.67760176,1.652057624,1.769580981,13.36598374,14.28865823,-2278.51466,-2278.181937,-2278.472,9.053858642,-1.160838324,5.107348483,3.946510159,1.524758149,0.655841716,31.7
00003719_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,5.123373985,-45.41794205,-0.3252,0.0231,-8.84914728,0.62858334,-4.11028197,9.47773062,0.891269152,1.121995524,12.9173389,2.452835596,1.65111099,1.695731578,13.3650371,14.21480882,-1395.926038,-1395.584354,-1395.887577,9.297699998,-1.046577655,5.172138827,4.125561171,1.645378783,0.60776279,29.4
00003720_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,4.661684036,-27.45847511,-0.30321,0.03626,-8.250768594,0.986685364,-3.632041615,9.237453958,0.714034752,1.400492059,13.83042893,3.051214282,1.637498347,2.3816213,13.35142446,14.90069855,-1098.191426,-1097.895836,-1098.158028,8.043417726,-0.908806337,4.476112032,3.567305694,1.421509317,0.703477626,43.5
00003721_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-79.42185974,66.5320816,-0.28899,0.04084,-7.863822486,1.111313576,-3.376254455,8.975136062,0.6350374,1.574710402,14.40162825,3.43816039,1.82803505,1.995794938,13.54196117,14.51487218,-1214.232766,-1213.955401,-1214.201238,7.547489961,-0.857921019,4.20270549,3.344784471,1.330997756,0.751316067,36.8
00003722_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-3.127223015,-41.07170868,-0.32623,0.0104,-8.877175022,0.28299856,-4.297088231,9.160173582,1.007893961,0.992167866,12.49168068,2.424807854,1.708190183,1.783403656,13.4221163,14.3024809,-1573.903085,-1573.584852,-1573.899082,8.659565456,-0.108927234,4.384246345,4.275319111,2.084549095,0.479720052,35
00003723_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,10.31585884,-17.4570961,-0.3135,0.0207,-8.5307739,0.56327598,-3.98374896,9.09404988,0.872562609,1.146049567,12.99620346,2.771208976,1.64717596,1.790336327,13.36110207,14.30941357,-1818.91733,-1818.595626,-1818.904168,8.754016226,-0.358156447,4.556086336,4.197929889,1.933964159,0.517072664,31.5
00003724_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,5.028407097,-29.43068504,-0.31116,0.02465,-8.467099224,0.67076101,-3.898169107,9.137860234,0.831470497,1.202688494,13.18190214,2.834883652,1.646952346,1.759511101,13.36087846,14.27858835,-1197.447393,-1197.140199,-1197.407996,8.359178812,-1.072047526,4.715613169,3.643565643,1.407618704,0.710419659,32.8
00003725_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,5.64655447,-28.60822678,-0.31264,0.02474,-8.507372096,0.673210036,-3.91708103,9.180582132,0.835650919,1.196671932,13.162176,2.79461078,1.645057354,1.782123587,13.35898347,14.30120083,-1098.206605,-1097.898983,-1098.187239,8.370825291,-0.526975972,4.448900632,3.921924659,1.728684714,0.578474485,31
00003726_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-1.155511737,-21.43211174,-0.33589,-0.04518,-9.140037146,-1.229411052,-5.184724099,7.910626094,1.699066778,0.588558386,11.16839028,2.16194573,1.722399702,1.753448874,13.43632582,14.27252612,-1308.735696,-1308.40636,-1308.781476,8.96169363,1.245737892,3.857977869,5.103715761,3.375850699,0.296221631,33.2
00003727_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,8.367394447,-13.13281345,-0.29793,0.02828,-8.107092402,0.769538392,-3.668777005,8.876630794,0.758166303,1.318971834,13.56315342,3.194890474,1.64126812,1.765239446,13.35519424,14.28431669,-3473.310659,-3473.018019,-3473.289413,7.963144096,-0.578133404,4.27063875,3.692505346,1.596318083,0.626441566,30.9
00003728_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,4.024532795,-11.70687389,-0.31453,0.00094,-8.558801642,0.025578716,-4.266611463,8.584380358,1.060296295,0.943132599,12.33091167,2.743181234,1.662985851,1.77586169,13.37691197,14.29493894,-991.938241,-991.629976,-991.942127,8.388322221,0.1057435,4.14128936,4.247032861,2.177738205,0.459192017,36.2
00003729_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-41.97903824,57.7871933,-0.28806,0.04408,-7.838515884,1.199478512,-3.319518686,9.037994396,0.609604511,1.640407809,14.61702643,3.463466992,1.742314753,1.871739284,13.45624087,14.39081653,-1056.961123,-1056.681874,-1056.925022,7.598756239,-0.982358751,4.290557495,3.308198744,1.275379591,0.78408029,45.2
00003730_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-3.074358225,-33.71684265,-0.31441,0.01811,-8.555536274,0.492798454,-4.03136891,9.048334728,0.898062228,1.113508584,12.88951328,2.746446602,1.674594213,1.787294754,13.38852033,14.306372,-1236.801139,-1236.493672,-1236.788558,8.366607524,-0.342346623,4.354477074,4.01213045,1.848349466,0.541023231,30.9
00003731_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,8.449712753,-13.37567043,-0.29768,0.02967,-8.100289552,0.807362238,-3.646463657,8.90765179,0.746363773,1.33982923,13.63153732,3.201693324,1.641101993,1.767934784,13.35502811,14.28701203,-1359.307187,-1359.014456,-1359.283622,7.965620333,-0.641236641,4.303428487,3.662191846,1.558251654,0.641744867,30.8
00003732_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,8.141730309,-13.4417944,-0.29765,0.03607,-8.09947321,0.981515198,-3.558979006,9.080988408,0.697409302,1.433878209,13.93989011,3.202509666,1.6409366,1.774140626,13.35486271,14.29321787,-998.950838,-998.657427,-998.918916,7.984124085,-0.868642311,4.426383198,3.557740887,1.429781342,0.699407644,30.9
00003733_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,4.166953087,-15.94293118,-0.28124,0.0465,-7.652934136,1.2653301,-3.193802018,8.918264236,0.571880977,1.748615604,14.97180089,3.64904874,1.645539361,1.790019035,13.35946548,14.30909628,-974.928774,-974.651264,-974.889393,7.551435614,-1.071612143,4.311523879,3.239911735,1.217322268,0.821475156,36
00003734_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,1.345660686,-20.04535866,-0.31639,-0.02356,-8.609414846,-0.641100584,-4.625257715,7.968314262,1.342379845,0.74494563,11.68112784,2.69256803,1.683717007,2.049126394,13.39764312,14.56820364,-1104.217704,-1103.909493,-1104.240721,8.386852805,0.626324794,3.880264006,4.5065888,2.617005258,0.38211616,45.7
00003735_LB-C,C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccccc3)N=C12,9.314728737,-11.42339706,-0.29743,0.03749,-8.093486702,1.020155386,-3.536665658,9.113642088,0.686224226,1.457249631,14.0165166,3.208496174,1.639375261,1.805867992,13.35330138,14.32494524,-899.695606,-899.403469,-899.662205,7.949456762,-0.908887971,4.429172367,3.520284395,1.398952355,0.714820627,30.9
00003736_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(C)[C]N21,-10.48371696,-184.4203949,-0.31601,0.03671,-8.599074514,0.998930494,-3.80007201,9.598005008,0.752268168,1.329313193,13.59705901,2.702908362,1.368243551,2.695303394,13.08216967,15.21438064,-897.198754,-896.882294,-897.162803,8.611319644,-0.978277041,4.794798343,3.816521301,1.518920484,0.658362311,27.4
00003737_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(C3CCCCC3)[C]N21,-62.23293304,131.2536316,-0.3131,0.04863,-8.51988934,1.323290382,-3.598299479,9.843179722,0.657702059,1.520445293,14.22371246,2.782093536,1.555891462,2.77921779,13.26981758,15.29829504,-1092.581164,-1092.271972,-1092.536031,8.413547189,-1.228132116,4.820839652,3.592707536,1.338723995,0.746979963,26.2
00003738_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccc3)[C]N21,128.5983124,2.621416569,-0.31769,0.03693,-8.644789666,1.004917002,-3.819936332,9.649706668,0.756080681,1.322610172,13.57508222,2.65719321,1.522767269,2.632020071,13.23669338,15.15109732,-1128.24877,-1127.935721,-1128.21528,8.518501559,-0.911309786,4.714905672,3.803595886,1.534213267,0.651799865,30.2
00003739_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccn3)[C]N21,118.8868561,-34.43374634,-0.32102,0.03211,-8.735403628,0.873758054,-3.930822787,9.609161682,0.803991456,1.243794312,13.31667335,2.566579248,1.51487066,1.697618123,13.22879678,14.21669537,-1144.286077,-1143.949599,-1144.253794,9.156037449,-0.878465626,5.017251538,4.138785911,1.707064983,0.585800781,27.4
00003740_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,118.7180786,-68.8307724,-0.32589,0.01582,-8.867923146,0.430484348,-4.218719399,9.298407494,0.957023737,1.044906163,12.6645906,2.43405973,1.49595948,2.431356793,13.20988559,14.95043404,-2467.752474,-2467.433421,-2467.744834,8.681878804,-0.207895096,4.44488695,4.236991854,2.019410187,0.495194095,31.6
00003741_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,104.1717606,-76.95923615,-0.33441,0.01608,-9.099764274,0.437559312,-4.331102481,9.537323586,0.983423102,1.016856323,12.57262526,2.202218602,1.494888046,2.238920168,13.20881416,14.75799741,-1585.163196,-1584.833687,-1585.14878,8.966401203,-0.392279542,4.679340372,4.28706083,1.963833478,0.509208144,31.2
00003742_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)cccc3F)[C]N21,113.7916107,-70.22460938,-0.32215,0.02759,-8.76615251,0.750762526,-4.007694992,9.516915036,0.843845883,1.185050517,13.12407356,2.535830366,1.48459696,2.524253935,13.19852307,15.04333118,-1287.431247,-1287.113988,-1287.404937,8.633061553,-0.715931934,4.674496743,3.958564809,1.676141434,0.596608365,31.1
00003743_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,92.0328064,128.4224548,-0.2958,0.02955,-8.04913212,0.80409687,-3.622517625,8.85322899,0.741121344,1.349306706,13.66261056,3.252850756,1.736470052,1.919366939,13.45039617,14.43844418,-1403.468635,-1403.183595,-1403.44621,7.756337456,-0.610215645,4.18327655,3.573060906,1.525928788,0.655338577,34.7
00003744_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,83.03821564,-9.601015091,-0.33443,-0.00143,-9.100308502,-0.038912302,-4.569610402,9.0613962,1.152214226,0.867894162,12.08423188,2.201674374,1.585656432,1.662998568,13.29958255,14.18207581,-1763.140301,-1762.812751,-1763.146184,8.91309407,0.160084666,4.376504702,4.536589368,2.351264822,0.425303007,34.8
00003745_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,117.3175812,-67.57732391,-0.32074,0.01081,-8.727784436,0.294155234,-4.216814601,9.02193967,0.985460224,1.0147543,12.56573348,2.57419844,1.500808241,1.65343417,13.21473436,14.17251142,-2008.152086,-2007.838034,-2008.147098,8.545794593,-0.135730463,4.340762528,4.205032065,2.036772866,0.490972762,31.6
00003746_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,112.7548141,-71.39570618,-0.31821,0.01263,-8.658939594,0.343679982,-4.157629806,9.002619576,0.960047543,1.041615082,12.65380033,2.643043282,1.498997024,1.629474731,13.21292314,14.14855198,-1386.682526,-1386.366861,-1386.673817,8.589686581,-0.236984083,4.413335332,4.176351249,1.976046283,0.506061021,31.2
00003747_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)cc(F)c3)[C]N21,113.9587021,-69.98493195,-0.32031,0.00981,-8.716083534,0.266943834,-4.22456985,8.983027368,0.993372818,1.006671395,12.53923254,2.585899342,1.496218057,1.656755381,13.21014417,14.17583263,-1287.443838,-1287.127249,-1287.437645,8.614829915,-0.1685202,4.391675057,4.223154857,2.030550612,0.492477259,32.9
00003748_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,97.62231445,-54.69039536,-0.34716,-0.049,-9.446709624,-1.3333586,-5.390034112,8.113351024,1.790411116,0.558530938,11.06994108,1.855273252,1.606096062,1.618053566,13.32002218,14.13713081,-1497.972113,-1497.632772,-1498.021307,9.233943687,1.338637612,3.947653038,5.28629065,3.539428182,0.282531513,35.1
00003749_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Br)cc3)[C]N21,115.348999,-64.8733139,-0.30444,0.01342,-8.284238616,0.365176988,-3.959530814,8.649415604,0.906297314,1.103390669,12.85634027,3.01774426,1.491483475,1.638034227,13.20540959,14.15711147,-3662.54813,-3662.24771,-3662.539592,8.174848788,-0.232330933,4.203589861,3.971258927,1.875884422,0.533081883,32.6
00003750_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C#N)cc3)[C]N21,107.0675583,-62.08051682,-0.32112,-0.00745,-8.738124768,-0.20272493,-4.470424849,8.535399838,1.170694912,0.854193513,12.03931238,2.563858108,1.522932912,1.652889259,13.23685903,14.1719665,-1181.174777,-1180.858284,-1181.185557,8.61221762,0.293338892,4.159439364,4.452778256,2.38340224,0.419568289,32.7
00003751_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-31.86449051,118.5768738,-0.29618,0.02887,-8.059472452,0.785593118,-3.636939667,8.84506557,0.74772369,1.337392425,13.62354791,3.242510424,1.628478499,1.771854229,13.34240461,14.29093148,-1246.199217,-1245.910737,-1246.176029,7.849944672,-0.630977943,4.240461308,3.609483364,1.536197269,0.650958064,30.9
00003752_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,101.6922684,-15.3794117,-0.32238,0.0088,-8.772411132,0.23946032,-4.266475406,9.011871452,1.0099352,0.990162537,12.48510593,2.529571744,1.538213757,1.662594983,13.25213987,14.18167223,-1426.03607,-1425.719382,-1426.031405,8.617523843,-0.126941181,4.372232512,4.245291331,2.061017848,0.485197157,31
00003753_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Cl)cc3)[C]N21,115.5837936,-64.89121246,-0.30446,0.01445,-8.284782844,0.39320473,-3.945789057,8.677987574,0.897054251,1.114759781,12.8936155,3.017200032,1.490845625,1.641236125,13.20477174,14.16031337,-1548.544682,-1548.24392,-1548.534534,8.184155087,-0.276141287,4.230148187,3.9540069,1.847945967,0.541141363,32.6
00003754_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(F)cc3)[C]N21,114.3153305,-65.35036469,-0.30513,0.01892,-8.303014482,0.514839688,-3.894087397,8.81785417,0.859841656,1.163004832,13.05179368,2.998968394,1.48803574,1.647910413,13.20196185,14.16698766,-1188.188465,-1187.886293,-1188.173183,8.222523161,-0.415844615,4.319183888,3.903339273,1.76376578,0.566968705,32.6
00003755_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(O)cc3)[C]N21,117.2353973,-60.38385773,-0.28674,0.02503,-7.802596836,0.681101342,-3.560747747,8.483698178,0.747252215,1.338236246,13.6263145,3.49938604,1.495726019,1.683467603,13.20965213,14.20254485,-1164.16607,-1163.88165,-1164.145108,7.739466388,-0.570405367,4.154935877,3.584530511,1.546216279,0.646740054,32.4
00003756_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,101.5048523,-56.61870956,-0.33026,-0.02973,-8.986836964,-0.808994922,-4.897915943,8.177842042,1.466742721,0.681782828,11.47403972,2.315145912,1.551973467,1.642601035,13.26589958,14.16167828,-1293.456904,-1293.132928,-1293.485705,8.815840526,0.783715531,4.016062497,4.799778029,2.868215963,0.348648781,32.6
00003757_LB-C,C[C@@H]1C[C@@H](Cl)C2=NN(c3ccccc3)[C]N21,115.6051636,-61.23300552,-0.30514,0.02114,-8.303286596,0.575248996,-3.8640188,8.878535592,0.840827923,1.189303985,13.13801915,2.99869628,1.486701714,1.685178339,13.20062783,14.20425559,-1088.933354,-1088.632238,-1088.915769,8.193787922,-0.478512469,4.336150196,3.857637727,1.715965564,0.582762277,32.6
00003758_LB-C,C[C@@H]1C[C@@H](F)C2=NN(C)[C]N21,-10.36465836,-183.7277985,-0.31605,0.05837,-8.60016297,1.588329418,-3.505916776,10.18849239,0.60320271,1.657817485,14.6741065,2.701819906,1.357732246,2.696268632,13.07165836,15.21534588,-536.838982,-536.520899,-536.781443,8.655483746,-1.565716745,5.110600245,3.544883501,1.229424963,0.813388397,26.1
00003759_LB-C,C[C@@H]1C[C@@H](F)C2=NN(C3CCCCC3)[C]N21,-62.46577454,130.8370972,-0.31253,0.05949,-8.504378842,1.618806186,-3.442786328,10.12318503,0.585427297,1.708154035,14.83914195,2.797604034,1.553856292,2.796258596,13.26778241,15.31533584,-732.226144,-731.916421,-732.171175,8.427996442,-1.495783447,4.961889944,3.466106498,1.21061676,0.82602524,27.7
00003760_LB-C,C[C@@H]1C[C@@H](F)C2=NN(Cc3ccccc3)[C]N21,129.9723663,3.974307299,-0.31736,0.05076,-8.635809904,1.381250664,-3.62727962,10.01706057,0.656737441,1.522678529,14.23103444,2.666172972,1.517496417,2.635986874,13.23142253,15.15506412,-767.89138,-767.577407,-767.839232,8.543644892,-1.419020087,4.98133249,3.562312403,1.27376256,0.785075673,30.2
00003761_LB-C,C[C@@H]1C[C@@H](F)C2=NN(Cc3ccccn3)[C]N21,118.9597473,-34.5538063,-0.32076,0.03191,-8.728328664,0.868315774,-3.930006445,9.596644438,0.804705788,1.242690204,13.31305337,2.573654212,1.515391727,2.560430761,13.22931784,15.07950801,-783.93119,-783.613279,-783.898873,8.650803385,-0.879390814,4.7650971,3.885706286,1.584302798,0.631192472,29.1
00003762_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,118.7173538,-68.91523743,-0.32569,0.01583,-8.862480866,0.430756462,-4.215862202,9.293237328,0.956259562,1.045741178,12.66732831,2.43950201,1.506794307,2.432410069,13.22072042,14.95148731,-2107.395012,-2107.074984,-2107.383428,8.708409919,-0.315216858,4.511813388,4.196596531,1.951701115,0.512373535,31.6
00003763_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,104.2154846,-77.40840149,-0.33431,0.01732,-9.097043134,0.471301448,-4.312870843,9.568344582,0.971999636,1.028806969,12.61180713,2.204939742,1.497149497,2.236979835,13.21107561,14.75605708,-1224.805749,-1224.4751,-1224.789924,8.997422199,-0.430620405,4.714021302,4.283400897,1.946058584,0.513859145,31.2
00003764_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3c(F)cccc3F)[C]N21,111.3845367,-72.10345459,-0.32257,0.03055,-8.777581298,0.83130827,-3.973136514,9.608889568,0.82141717,1.217408201,13.23016277,2.524401578,1.488457758,2.515093709,13.20238387,15.03417096,-927.071466,-926.752468,-927.04231,8.680382177,-0.793375578,4.736878878,3.943503299,1.641504741,0.609197144,29.5
00003765_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,92.23439026,128.5785522,-0.29672,0.03239,-8.074166608,0.881377246,-3.596394681,8.955543854,0.722125586,1.384800677,13.77898253,3.227816268,1.736825058,1.920720228,13.45075117,14.43979747,-1043.113572,-1042.827269,-1043.088996,7.790705454,-0.668747366,4.22972641,3.560979044,1.498982502,0.667119195,36.4
00003766_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,82.66690826,-9.685595512,-0.33578,0.00173,-9.137043892,0.047075722,-4.544984085,9.184119614,1.124597741,0.889206837,12.15410848,2.164938984,1.587664771,1.660568712,13.30159089,14.17964596,-1402.780414,-1402.450839,-1402.783257,8.968197155,0.07736201,4.445417572,4.522779583,2.300743948,0.434642021,33.5
00003767_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,114.8592987,-69.22705841,-0.32167,0.012,-8.753091038,0.3265368,-4.213277119,9.079627838,0.977556812,1.022958449,12.59263194,2.548891838,1.501775436,1.652989228,13.21570155,14.17206647,-1647.794597,-1647.479073,-1647.788337,8.585849774,-0.170343364,4.378096569,4.207753205,2.022018788,0.494555247,31.8
00003768_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,111.963501,-72.23896027,-0.31912,0.01431,-8.683701968,0.389395134,-4.147153417,9.073097102,0.947795514,1.055079904,12.69794664,2.618280908,1.500766399,1.628176777,13.21469251,14.14725402,-1026.325057,-1026.007842,-1026.31438,8.631864251,-0.290536118,4.461200184,4.170664067,1.949524572,0.512945574,31.3
00003769_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3cc(F)cc(F)c3)[C]N21,111.219635,-72.17468262,-0.32163,0.01507,-8.752002582,0.410075798,-4.170963392,9.16207838,0.949398973,1.053297958,12.69210428,2.549980294,1.498221134,1.655809512,13.21214725,14.17488676,-927.086362,-926.767742,-927.074883,8.670096268,-0.312359661,4.491227964,4.178868304,1.944116446,0.514372481,32.8
00003770_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,97.62391663,-54.69103241,-0.34806,-0.04929,-9.471199884,-1.341249906,-5.406224895,8.129949978,1.797505993,0.556326379,11.06271312,1.830782992,1.606679209,1.613242757,13.32060532,14.13232,-1137.614551,-1137.272642,-1137.663746,9.303822563,1.338664823,3.98257887,5.321243693,3.55493706,0.281298932,34.9
00003771_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3ccc(Br)cc3)[C]N21,113.1831665,-65.77889252,-0.30527,0.01922,-8.306824078,0.523003108,-3.891910485,8.829827186,0.85771595,1.165887145,13.06124375,2.995158798,1.492632744,1.636873855,13.20655886,14.1559511,-3302.190688,-3301.888821,-3302.176872,8.214223684,-0.375952702,4.295088193,3.919135491,1.788045123,0.559270002,32.6
00003772_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3ccc(C#N)cc3)[C]N21,105.8794708,-62.7427063,-0.32212,-0.0056,-8.765336168,-0.15238384,-4.458860004,8.612952328,1.154158979,0.866431764,12.0794372,2.536646708,1.523911117,1.650506757,13.23783723,14.169584,-820.814919,-820.496759,-820.82362,8.657579024,0.236766391,4.210406316,4.447172708,2.348626665,0.42578074,31.2
00003773_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-31.88181686,118.3834076,-0.29711,0.03181,-8.084779054,0.865594634,-3.60959221,8.950373688,0.727855416,1.373899237,13.74324062,3.217203822,1.629120823,1.771851547,13.34304694,14.29092879,-885.844154,-885.554294,-885.818364,7.887496404,-0.701782006,4.294639205,3.592857199,1.502876288,0.665390763,32.6
00003774_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,100.8668976,-15.02361393,-0.32347,0.00981,-8.802071558,0.266943834,-4.267563862,9.069015392,1.004083714,0.995932895,12.50402486,2.499911318,1.539185071,1.661479235,13.25311119,14.18055648,-1065.678592,-1065.360179,-1065.672643,8.664463508,-0.161880619,4.413172063,4.251291445,2.047674404,0.48835889,31.1
00003775_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3ccc(Cl)cc3)[C]N21,113.5482407,-65.67996216,-0.30535,0.02055,-8.30900099,0.55919427,-3.87490336,8.86819526,0.846557592,1.181254541,13.11162792,2.992981886,1.492505105,1.639903213,13.20643122,14.15898046,-1188.18725,-1187.884961,-1188.171283,8.225706895,-0.434484424,4.330095659,3.895611235,1.752361621,0.570658469,32.6
00003776_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3ccc(F)cc3)[C]N21,112.3786011,-66.46548462,-0.30606,0.02721,-8.328321084,0.740422194,-3.793949445,9.068743278,0.793607888,1.260068121,13.37002932,2.973661792,1.490512717,1.647190916,13.20443883,14.16626816,-827.831048,-827.527223,-827.807397,8.267503605,-0.643576821,4.455540213,3.811963392,1.630673746,0.613243454,32.5
00003777_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3ccc(O)cc3)[C]N21,117.3390198,-60.29698944,-0.28744,0.03522,-7.821644816,0.958385508,-3.431629654,8.780030324,0.670617392,1.491163235,14.12770712,3.48033806,1.496127879,1.684531914,13.21005399,14.20360916,-803.808684,-803.522941,-803.777572,7.77546707,-0.846601077,4.311034074,3.464432997,1.39204374,0.718368232,32.4
00003778_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,101.5757523,-56.56256104,-0.33157,-0.02945,-9.022483898,-0.80137573,-4.911929814,8.221108168,1.467384567,0.68148461,11.47306197,2.279498978,1.552890961,1.639687159,13.26681708,14.1587644,-933.097024,-932.771054,-933.125156,8.870100058,0.765511105,4.052294477,4.817805581,2.863963954,0.349166406,31.1
00003779_LB-C,C[C@@H]1C[C@@H](F)C2=NN(c3ccccc3)[C]N21,114.0115051,-59.45337296,-0.30593,0.02936,-8.324783602,0.798926704,-3.762928449,9.123710306,0.775979839,1.288693275,13.4638809,2.977199274,1.488919836,1.684938974,13.20284595,14.20401622,-728.573551,-728.270904,-728.547636,8.235448576,-0.705183431,4.470316003,3.765132572,1.58559521,0.63067799,31.1
00003780_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(C)[C]N21,119.6915283,6.329153061,-0.30693,0.04694,-8.351995002,1.277303116,-3.537345943,9.629298118,0.649726292,1.539109641,14.28490615,2.949987874,1.526048936,2.90555363,13.23997505,15.42463088,-668.640903,-668.335331,-668.5961,8.315041921,-1.219152354,4.767097137,3.547944783,1.320291135,0.757408706,25.7
00003781_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(C3CCCCC3)[C]N21,16.41777611,152.5102081,-0.30347,0.04761,-8.257843558,1.295534754,-3.481154402,9.553378312,0.634248722,1.57666853,14.40804824,3.044139318,1.667552662,2.987201526,13.38147878,15.50627877,-864.024631,-863.727785,-863.979945,8.077595244,-1.21596862,4.646781932,3.430813312,1.266519513,0.789565411,31.6
00003782_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccc3)[C]N21,13.41409492,-8.985078812,-0.30943,0.04669,-8.420023502,1.270500266,-3.574761618,9.690523768,0.65935139,1.516641984,14.21124278,2.881959374,1.639628721,2.831523679,13.35355484,15.35060092,-899.691299,-899.388081,-899.647505,8.250986285,-1.191696052,4.721341168,3.529645117,1.319370302,0.757937327,28.5
00003783_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccn3)[C]N21,36.33150101,-16.75234604,-0.31217,0.03644,-8.494582738,0.991583416,-3.751499661,9.486166154,0.741803879,1.348065207,13.65854013,2.807400138,1.628485079,2.757334576,13.34241119,15.27641182,-915.731086,-915.424517,-915.69503,8.342171687,-0.981134238,4.661652962,3.680518724,1.452941498,0.688258957,27.2
00003784_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,56.30921173,-43.11916351,-0.31786,0.01937,-8.649415604,0.527084818,-4.061165393,9.176500422,0.898657636,1.112770826,12.88709444,2.652567272,1.620438885,2.627184671,13.334365,15.14626192,-2239.195795,-2238.886028,-2239.154393,8.429193744,-1.126606383,4.777900063,3.65129368,1.395167894,0.716759613,29.8
00003785_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,27.99935913,-67.79312897,-0.32533,0.02276,-8.852684762,0.619331464,-4.116676649,9.472016226,0.894583911,1.117838124,12.90370828,2.449298114,1.613865634,1.688370938,13.32779175,14.20744818,-1356.606708,-1356.274479,-1356.586692,9.040416211,-0.544663382,4.792539797,4.247876414,1.882556514,0.531192552,29.5
00003786_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,29.15032387,-50.33597946,-0.31408,0.03546,-8.546556512,0.964916244,-3.790820134,9.511472756,0.755420199,1.323766562,13.5788736,2.755426364,1.608276489,2.711485174,13.3222026,15.23056242,-1058.874331,-1058.566549,-1058.841427,8.375179115,-0.895363906,4.63527151,3.739907605,1.508747531,0.662801416,29.3
00003787_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,-80.55702209,42.34215546,-0.29271,0.0425,-7.965048894,1.1564845,-3.404282197,9.121533394,0.635262558,1.574152273,14.39979834,3.336933982,1.80850239,1.962893461,13.52242851,14.48197071,-1174.913818,-1174.632668,-1174.880311,7.65048511,-0.91177238,4.281128745,3.369356365,1.325884246,0.754213653,34.3
00003788_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-1.432966709,-47.75652695,-0.3268,0.00973,-8.89268552,0.264766922,-4.313959299,9.157452442,1.016125661,0.984130249,12.46532823,2.409297356,1.681652167,1.7607602,13.39557828,14.27983745,-1534.584214,-1534.265472,-1534.551146,8.673416059,-0.899826575,4.786621317,3.886794742,1.578062308,0.63368854,35.1
00003789_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,56.74424362,-31.41380692,-0.31441,0.02057,-8.555536274,0.559738498,-3.997898888,9.115274772,0.876725931,1.140607304,12.97836024,2.746446602,1.613362569,1.766164688,13.32728868,14.28524193,-1779.598136,-1779.276277,-1779.562834,8.758233993,-0.960616843,4.859425418,3.898808575,1.564043791,0.639368287,33.3
00003790_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,29.12291527,-53.31732941,-0.31184,0.02411,-8.485602976,0.656066854,-3.914768061,9.14166983,0.838217156,1.193008271,13.15016417,2.8163799,1.611541022,1.733682644,13.32546714,14.25275989,-1158.128581,-1157.820835,-1158.093963,8.374199504,-0.942004245,4.658101875,3.71609763,1.482297078,0.674628598,32.8
00003791_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,30.17363548,-52.06364441,-0.31363,0.02476,-8.534311382,0.673754264,-3.930278559,9.208065646,0.838780377,1.192207194,13.14753773,2.767671494,1.614202684,1.755954196,13.3281288,14.27503144,-1058.887411,-1058.578976,-1058.868652,8.392948159,-0.510458653,4.451703406,3.941244753,1.744659155,0.573177859,32.9
00003792_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,29.97558594,-37.95919418,-0.33503,-0.04495,-9.116635342,-1.22315243,-5.169893886,7.893482912,1.693029749,0.590657075,11.17527113,2.185347534,1.696709773,1.722617927,13.41063589,14.24169517,-1269.416088,-1269.087375,-1269.461608,8.944740928,1.238662928,3.853039,5.091701928,3.36428317,0.29724014,33.1
00003793_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,54.84877014,-24.4122467,-0.29838,0.02847,-8.119337532,0.774708558,-3.672314487,8.89404609,0.758141658,1.319014712,13.563294,3.182645344,1.613881819,1.740852997,13.32780793,14.25993024,-3433.991303,-3433.698195,-3433.951412,7.975879031,-1.085489957,4.530684494,3.445194537,1.309886554,0.763424891,30.8
00003794_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C#N)cc3)[C]N21,58.34657288,-24.62051392,-0.31416,0.00141,-8.548733424,0.038368074,-4.255182675,8.587101498,1.054289367,0.948506199,12.34852977,2.753249452,1.633561689,1.754237234,13.3474878,14.27331448,-952.618318,-952.310012,-952.6214,8.389437888,0.083865535,4.152786177,4.236651712,2.161105456,0.462726147,30.8
00003795_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-16.37628746,47.86330795,-0.28997,0.04109,-7.890489658,1.118116426,-3.386186616,9.008606084,0.636405882,1.571324258,14.3905263,3.411493218,1.718851858,1.849854447,13.43277797,14.36893169,-1017.644393,-1017.363143,-1017.611045,7.65320625,-0.907445767,4.280326009,3.372880241,1.328908254,0.752497396,30.8
00003796_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,10.38055038,-47.57640457,-0.3148,0.01802,-8.56614872,0.490349428,-4.037899646,9.056498148,0.900162142,1.110910971,12.88099664,2.735834156,1.646068599,1.76243975,13.35999471,14.281517,-1197.481766,-1197.173887,-1197.469447,8.377818621,-0.335217237,4.356517929,4.021300692,1.855938564,0.538810939,30.8
00003797_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,54.76523972,-24.96754265,-0.29816,0.02991,-8.113351024,0.813892974,-3.649729025,8.927243998,0.746060148,1.340374503,13.63332507,3.188631852,1.610216706,1.743578289,13.32414282,14.26265553,-1319.987829,-1319.694614,-1319.964557,7.978790651,-0.633263701,4.306027176,3.672763475,1.56631519,0.638441105,30.8
00003798_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,53.88523865,-24.3441143,-0.29818,0.03724,-8.113895252,1.013352536,-3.550271358,9.127247788,0.69048343,1.448260678,13.98704506,3.188087624,1.609775929,1.749649881,13.32370204,14.26872713,-959.631476,-959.337566,-959.599721,7.997702574,-0.864098007,4.43090029,3.566802284,1.435608758,0.696568612,30.7
00003799_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21,47.84165192,-26.05983353,-0.28049,0.04362,-7.632525586,1.186961268,-3.222782159,8.819486854,0.588828183,1.698288275,14.80679567,3.66945729,1.614909801,1.771972466,13.32883592,14.29104971,-935.608847,-935.331771,-935.567874,7.539625866,-1.114932692,4.327279279,3.212346587,1.192339335,0.83868742,30.8
00003800_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,34.9981842,-31.76512909,-0.32227,-0.02479,-8.769417878,-0.674570606,-4.721994242,8.094847272,1.377248321,0.726085474,11.61929217,2.532564998,1.657039162,1.74498088,13.37096528,14.26405813,-1064.900512,-1064.585538,-1064.924731,8.570883504,0.659032897,3.955925303,4.6149582,2.691890968,0.371486071,30.8
00003801_LB-C,C[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccccc3)[C]N21,51.49463654,-24.13318634,-0.298,0.03858,-8.1089972,1.049815812,-3.529590694,9.158813012,0.680110537,1.470349224,14.05946546,3.192985676,1.608084098,1.78171665,13.32201021,14.3007939,-860.376265,-860.083591,-860.343025,7.964069284,-0.904506936,4.43428811,3.529781174,1.404887868,0.711800581,30.8
00003802_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(C)N=C12,119.6850891,6.343579769,-0.30451,0.04777,-8.286143414,1.299888578,-3.493127418,9.586031992,0.636443691,1.571230911,14.39022025,3.015839462,1.525076641,2.877835199,13.23900276,15.39691244,-668.639154,-668.337291,-668.593559,8.214114838,-1.240703783,4.727409311,3.486705528,1.285811598,0.777718915,30.2
00003803_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(C3CCCCC3)N=C12,16.3059845,152.6433258,-0.30383,0.0457,-8.267639662,1.24356098,-3.512039341,9.511200642,0.648415526,1.542220937,14.29510697,3.034343214,1.668340405,2.939579431,13.38226652,15.45865668,-864.014822,-863.719128,-863.971572,8.046247712,-1.17689305,4.611570381,3.434677331,1.279066282,0.781820312,36.8
00003804_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,13.4028101,-8.901382446,-0.30713,0.04686,-8.357437282,1.275126204,-3.541155539,9.632563486,0.650905783,1.536320657,14.27576208,2.944545594,1.639169047,2.821137356,13.35309516,15.3402146,-899.689606,-899.389853,-899.645818,8.156698784,-1.191532783,4.674115784,3.482583,1.297398793,0.770773031,32.9
00003805_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,36.36116028,-16.73955536,-0.30966,0.03651,-8.426282124,0.993488214,-3.716396955,9.419770338,0.733117997,1.3640369,13.71090557,2.875700752,1.632979569,2.742506471,13.34690568,15.26158372,-915.729379,-915.426541,-915.687074,8.240645953,-1.151178277,4.695912115,3.544733838,1.337880445,0.747450943,31.7
00003806_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N([C@H](C)C3CCCCC3)N=C12,66.52606201,132.3390198,-0.30225,0.04799,-8.22464565,1.305875086,-3.459385282,9.530520736,0.627843266,1.592754202,14.46078738,3.077337226,1.719853689,2.954022198,13.4337798,15.47309944,-942.647521,-942.353802,-942.602716,7.992505197,-1.219206777,4.605855987,3.38664921,1.24508809,0.803156024,37
00003807_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N([C@H](C)c3cccc4ccccc34)N=C12,-50.55099487,-76.43201447,-0.28655,0.0161,-7.79742667,0.43810354,-3.679661565,8.23553021,0.822042351,1.216482337,13.2271272,3.504556206,1.724261436,1.887355593,13.43818755,14.40643284,-1092.650234,-1092.36871,-1092.639557,7.660662174,-0.290536118,3.975599146,3.685063028,1.70787962,0.585521361,32
00003808_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N([C@H](C)c3ccccc3)N=C12,18.9200592,13.87389565,-0.3047,0.04825,-8.29131358,1.31295005,-3.489181765,9.60426363,0.633801292,1.577781575,14.41169752,3.010669296,1.667199777,2.909734734,13.38112589,15.42881198,-939.008448,-938.711686,-938.963177,8.075309487,-1.231887289,4.653598388,3.421711099,1.257962749,0.794936099,32
00003809_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,56.35969925,-42.99742126,-0.31796,0.01887,-8.652136744,0.513479118,-4.069328813,9.165615862,0.903345571,1.106996073,12.8681611,2.649846132,1.613665594,1.74369814,13.32759171,14.26277539,-2239.195651,-2238.862078,-2239.185724,9.076988332,-0.270127568,4.67355795,4.403430382,2.074457976,0.482053631,30.6
00003810_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,27.96171951,-67.73014069,-0.32582,0.02243,-8.866018348,0.610351702,-4.127833323,9.47637005,0.899026096,1.112314764,12.88559917,2.435964528,1.614070328,1.670378943,13.32799644,14.18945619,-1356.606356,-1356.263441,-1356.586677,9.331197231,-0.535493141,4.933345186,4.397852045,1.960242177,0.510141049,29.8
00003811_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,29.1393528,-50.36918259,-0.31127,0.03553,-8.470092478,0.966821042,-3.751635718,9.43691352,0.745729551,1.340968718,13.63527329,2.831890398,1.607748415,1.708039233,13.32167453,14.22711648,-1058.872541,-1058.544633,-1058.839574,8.922835751,-0.897078224,4.909956987,4.012878764,1.639851022,0.609811493,34.1
00003812_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N=C12,-80.56703186,42.3537178,-0.2927,0.04165,-7.96477678,1.13335481,-3.415710985,9.09813159,0.641180083,1.559624241,14.35216615,3.337206096,1.808410195,1.963582319,13.52233631,14.48265956,-1174.91198,-1174.630962,-1174.878421,7.646893205,-0.913187373,4.280040289,3.366852916,1.324251385,0.755143632,39.1
00003813_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-1.460865617,-47.83317947,-0.32756,0.00935,-8.913366184,0.25442659,-4.329469797,9.167792774,1.022291253,0.978194812,12.44586806,2.388616692,1.682864131,1.75953655,13.39679025,14.2786138,-1534.583488,-1534.264329,-1534.580487,8.684763213,-0.081661411,4.383212312,4.301550901,2.110705441,0.473775251,33.7
00003814_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,56.77586746,-31.41604614,-0.31478,0.0197,-8.565604492,0.53606458,-4.014769956,9.101669072,0.885462747,1.129352989,12.94146139,2.736378384,1.616860222,1.753816787,13.33078634,14.27289403,-1779.597435,-1779.290784,-1779.585264,8.344403021,-0.331189949,4.337796485,4.006606536,1.850351439,0.540437875,32.1
00003815_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,29.10403442,-53.32232285,-0.31216,0.02276,-8.494310624,0.619331464,-3.93748958,9.113642088,0.850583337,1.175663756,13.09329774,2.807672252,1.616176081,1.734027906,13.3301022,14.25310515,-1158.127877,-1157.819806,-1158.110568,8.383043209,-0.471002123,4.427022666,3.956020543,1.767564763,0.565750133,31.5
00003816_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,30.15682602,-52.06744003,-0.31402,0.02352,-8.544923828,0.640012128,-3.95245585,9.184935956,0.850409155,1.175904556,13.09408724,2.757059048,1.614475904,1.756335674,13.32840202,14.27541292,-1058.886715,-1058.577918,-1058.868578,8.402798686,-0.493533162,4.448165924,3.954632762,1.75792906,0.568851169,31.6
00003817_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,30.00355339,-38.04136658,-0.33906,-0.04537,-9.226297284,-1.234581218,-5.230439251,7.991716066,1.711615786,0.584243268,11.15424256,2.075685592,1.697617284,1.721928462,13.4115434,14.24100571,-1269.415606,-1269.08537,-1269.461581,8.98618389,1.251044115,3.867569888,5.118614003,3.387166886,0.295231984,33.7
00003818_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,54.94367599,-23.92651176,-0.29899,0.02713,-8.135936486,0.738245282,-3.698845602,8.874181768,0.77085748,1.29725666,13.49195717,3.16604639,1.610381869,1.739569101,13.32430798,14.25864635,-3433.990841,-3433.697204,-3433.970688,7.990273862,-0.548391344,4.269332603,3.720941259,1.621495107,0.616714781,31.3
00003819_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(C#N)cc3)N=C12,58.37261581,-24.59590149,-0.31418,0.0018,-8.549277652,0.04898052,-4.250148566,8.598258172,1.050431522,0.95198971,12.35995095,2.752705224,1.633325892,1.755314736,13.34725201,14.27439198,-952.616532,-952.30833,-952.619248,8.386607903,0.073906162,4.15635087,4.230257033,2.152738679,0.464524566,35.6
00003820_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(C(C)(C)C)cc3)N=C12,-16.37220383,47.88431931,-0.28988,0.04051,-7.888040632,1.102333814,-3.392853409,8.990374446,0.640209945,1.561987608,14.35991478,3.413942244,1.718760325,1.850234806,13.43268644,14.36931205,-1017.642593,-1017.36151,-1017.609109,7.648661946,-0.911146518,4.279904232,3.368757714,1.325792345,0.754265933,35.4
00003821_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,10.39412022,-47.57742691,-0.31501,0.01836,-8.571863114,0.499601304,-4.036130905,9.071464418,0.897889907,1.113722286,12.89021393,2.730119762,1.645880948,1.762948403,13.35980706,14.28202565,-1197.479972,-1197.172124,-1197.467295,8.376975067,-0.344958918,4.360966993,4.016008075,1.849167958,0.540783759,35.6
00003822_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,54.77022171,-24.95121193,-0.29809,0.02998,-8.111446226,0.815797772,-3.647824227,8.927243998,0.745281612,1.341774685,13.63791577,3.19053665,1.609920118,1.743947959,13.32384623,14.2630252,-1319.986028,-1319.692933,-1319.962483,7.975525283,-0.640692413,4.308108848,3.667416435,1.56100319,0.640613681,35.5
00003823_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,53.89213562,-24.32054901,-0.29816,0.03672,-8.113351024,0.999202608,-3.557074208,9.112553632,0.694249792,1.440403745,13.961285,3.188631852,1.609336288,1.750319807,13.3232624,14.26939705,-959.629679,-959.335829,-959.597825,7.99606989,-0.866791936,4.431430913,3.564638977,1.433696168,0.697497854,35.5
00003824_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,47.85782623,-26.06158257,-0.28051,0.04283,-7.633069814,1.165464262,-3.233802776,8.798534076,0.594274018,1.682725426,14.75577068,3.668913062,1.614677689,1.77155824,13.3286038,14.29063549,-935.60699,-935.329907,-935.567642,7.539816346,-1.070714167,4.305265257,3.234551089,1.215061109,0.823003874,35.4
00003825_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,34.99459457,-31.74543762,-0.32269,-0.02453,-8.780846666,-0.667495642,-4.724171154,8.113351024,1.375374554,0.72707467,11.62253539,2.52113621,1.656995721,1.745577282,13.37092184,14.26465453,-1064.898724,-1064.583733,-1064.922693,8.571346097,0.652230047,3.959558025,4.611788072,2.685727685,0.372338568,35.6
00003826_LB-C,C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccccc3)N=C12,51.49714279,-24.12970352,-0.29799,0.03813,-8.108725086,1.037570682,-3.535577202,9.146295768,0.683353484,1.463371482,14.03658795,3.19325779,1.607748848,1.783515623,13.32167496,14.30259287,-860.374443,-860.08184,-860.341147,7.962137274,-0.906030774,4.434084024,3.52805325,1.403577342,0.712465192,35.5
00003827_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(C#N)=C1C#N,72.14066315,82.7240448,-0.3307,-0.01813,-8.99880998,-0.493342682,-4.746076331,8.505467298,1.324162433,0.755194359,11.71472974,2.303172896,1.780086181,2.382145124,13.4940123,14.90122237,-1037.305054,-1036.987393,-1037.329799,8.644000535,0.673346093,3.985327221,4.658673314,2.722892732,0.36725648,34.8
00003828_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(C#N)=N1,70.50731659,83.24134064,-0.32373,0.01031,-8.809146522,0.280549534,-4.264298494,9.089696056,1.00026676,0.999733311,12.51648506,2.492836354,1.752784454,2.450349003,13.46671057,14.96942625,-961.105742,-960.791345,-961.100543,8.555182526,-0.141472069,4.348327297,4.206855229,2.034992965,0.49140219,40.4
00003829_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(C(F)(F)F)=C1C(F)(F)F,75.87216949,84.06586456,-0.31631,0.03575,-8.607237934,0.97280755,-3.817215192,9.580045484,0.760493875,1.314934983,13.54991803,2.694744942,1.78969065,1.87266135,13.50361677,14.3917386,-1527.01569,-1526.686712,-1526.98919,8.951951949,-0.7211021,4.836527025,4.115424925,1.750917779,0.571129046,38.1
00003830_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(C(F)(F)F)=N1,72.62238312,84.94735718,-0.31795,0.05034,-8.65186463,1.369821876,-3.641021377,10.02168651,0.66141745,1.511904471,14.19571018,2.650118246,1.757819149,2.554181701,13.47174526,15.07325895,-1205.966981,-1205.657547,-1205.924391,8.420132348,-1.158933526,4.789532937,3.630599411,1.376047754,0.726718965,42.7
00003831_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(CCO)=C1CCO,130.1719818,46.06442261,-0.28958,0.08613,-7.879877212,2.343717882,-2.768079665,10.22359509,0.374734375,2.668556896,17.98795769,3.422105664,1.844311798,1.998676847,13.55823791,14.51775409,-1160.548269,-1160.266944,-1160.471007,7.655247105,-2.102407187,4.878827146,2.776419959,0.789995993,1.265829206,38.9
00003832_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(CCO)=N1,80.69361877,75.15686798,-0.30252,0.0806,-8.231992728,2.19323884,-3.019376944,10.42523157,0.437239071,2.287078321,16.73722657,3.069990148,1.782388236,2.951930342,13.49631435,15.47100759,-1022.726019,-1022.432926,-1022.655217,7.97547086,-1.926621543,4.951046201,3.024424659,0.923758752,1.082533722,39.9
00003833_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(Cc2ccccc2)=C1Cc1ccccc1,-116.5372696,62.11386108,-0.28369,0.04497,-7.719602066,1.223696658,-3.247952704,8.943298724,0.589782199,1.695541172,14.79778891,3.58238081,1.908657323,2.051241266,13.62258344,14.57031851,-1393.583793,-1393.316104,-1393.545574,7.284192455,-1.039992497,4.162092476,3.122099979,1.170986509,0.853980803,42.4
00003834_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(Cc2ccccc2)=N1,86.6100769,76.12728119,-0.29651,0.05337,-8.068452214,1.452272418,-3.308089898,9.520724632,0.574717745,1.739984557,14.94350279,3.233530662,1.826947653,3.018284341,13.54087377,15.53736159,-1139.241117,-1138.954838,-1139.19096,7.790052381,-1.36484219,4.577447285,3.212605095,1.127356675,0.887030718,43.3
00003835_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(Cl)=C1Cl,71.11700439,84.85487366,-0.29779,0.08139,-8.103282806,2.214735846,-2.94427348,10.31801865,0.420078051,2.380509999,17.04355546,3.19870007,1.734207183,1.916706825,13.4481333,14.43578407,-1772.030544,-1771.740776,-1771.958885,7.884992955,-1.949941713,4.917467334,2.967525621,0.895400794,1.116818308,40.1
00003836_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(Cl)=N1,69.46019745,85.71764374,-0.311,0.07496,-8.4627454,2.039766544,-3.211489428,10.50251194,0.491009408,2.036620854,15.91606657,2.839237476,1.733628738,1.832882703,13.44755485,14.35195995,-1328.478692,-1328.150913,-1328.396902,8.919325481,-2.225620406,5.572472943,3.346852537,1.005067411,0.994958138,37.5
00003837_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(F)=C1F,72.36717224,84.82186127,-0.30032,0.09326,-8.172127648,2.537735164,-2.817196242,10.70986281,0.370527373,2.698855936,18.08729735,3.129855228,1.734650158,1.882410378,13.44857627,14.40148762,-1051.310082,-1051.012796,-1051.22671,8.08956826,-2.268668841,5.179118551,2.91044971,0.817775982,1.222828773,46.1
00003838_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(F)=N1,69.50695038,85.69561768,-0.31223,0.08847,-8.496215422,2.407392558,-3.044411432,10.90360798,0.425017159,2.352846184,16.95285576,2.805767454,1.729884352,1.839478946,13.44381047,14.35855619,-968.122793,-967.789911,-968.041944,9.058185255,-2.200014479,5.629099867,3.429085388,1.04444999,0.957441725,36.7
00003839_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(c2ccccc2)=C1c1ccccc1,-115.5456696,59.20759201,-0.28303,0.03329,-7.701642542,0.905867506,-3.397887518,8.607510048,0.670672443,1.491040836,14.12730582,3.600340334,1.876340335,2.009107765,13.59026645,14.52818501,-1314.934198,-1314.666024,-1314.908757,7.297389984,-0.692285227,3.994837605,3.302552378,1.365118346,0.732537221,40.6
00003840_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C(c2ccccc2)=N1,86.32100677,76.69667053,-0.29868,0.02618,-8.127500952,0.712394452,-3.70755325,8.839895404,0.777495121,1.286181704,13.45564637,3.174481924,1.810849337,2.916509831,13.52477545,15.43558708,-1099.92637,-1099.638944,-1099.90705,7.821263856,-0.525724248,4.173494052,3.647769804,1.59413484,0.627299508,43.5
00003841_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)C=C1,75.23732758,80.65802765,-0.29257,0.09743,-7.961239298,2.651206702,-2.655016298,10.612446,0.332115308,3.011002432,19.1107135,3.340743578,1.734166961,3.367642142,13.44809308,15.88671939,-852.842089,-852.558541,-852.7512,7.715738047,-2.473216935,5.094477491,2.621260556,0.674358353,1.482891099,33.1
00003842_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)CC1,76.67900085,78.81336212,-0.27975,0.09063,-7.61238915,2.466169182,-2.573109984,10.07855833,0.328464388,3.044470075,19.22044187,3.689593726,1.764732123,2.0028343,13.47865824,14.52191155,-854.042774,-853.770684,-853.962229,7.403949826,-2.191742213,4.79784602,2.606103807,0.707794396,1.412839669,38.5
00003843_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)N=C1,70.22854614,83.34644318,-0.30502,0.08297,-8.300021228,2.257729858,-3.021145685,10.55775109,0.432256888,2.313439134,16.82365421,3.001961648,1.728387321,2.90903963,13.44231344,15.42811688,-868.869981,-868.571209,-868.793857,8.130004401,-2.071440614,5.100722507,3.029281894,0.899534211,1.111686457,35.2
00003844_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)N=N1,68.46818542,86.03751373,-0.32388,0.05384,-8.813228232,1.465061776,-3.674083228,10.27829001,0.656669911,1.522835116,14.23154783,2.488754644,1.727256715,2.439820584,13.44118283,14.95889783,-884.876911,-884.557414,-884.82853,8.693960666,-1.316514743,5.005237705,3.688722961,1.359243845,0.735703166,37.4
00003845_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)[C@@H](C#N)[C@@H]1C#N,77.13917542,79.81276703,-0.31356,0.05313,-8.532406584,1.445741682,-3.543332451,9.978148266,0.629135012,1.589483944,14.45006538,2.769576292,1.769217689,1.989869268,13.4831438,14.50894651,-1038.492659,-1038.17843,-1038.44283,8.550611011,-1.355916851,4.953263931,3.59734708,1.306300875,0.765520424,43.1
00003846_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)[C@@H](C(F)(F)F)[C@@H]1C(F)(F)F,75.98324585,83.99020386,-0.30008,0.07265,-8.165596912,1.97690821,-3.094344351,10.14250512,0.472021796,2.118546239,16.18467046,3.136385964,1.798083969,2.056171089,13.51201008,14.57524833,-1528.234007,-1527.942739,-1528.173182,7.925810055,-1.655133405,4.79047173,3.135338325,1.026031148,0.974629281,40.5
00003847_LB-C,C[C@H](C1CCCCC1)N1[C]N([C@H](C)C2CCCCC2)[C@@H](CCO)[C@@H]1CCO,130.0821075,46.30879593,-0.27259,0.08472,-7.417555526,2.305349808,-2.556102859,9.722905334,0.335993286,2.976249948,18.9967726,3.88442735,1.861879416,2.352404611,13.57580553,14.87148186,-1161.744805,-1161.483846,-1161.66863,7.101059733,-2.072828395,4.586944064,2.514115669,0.688996586,1.451386002,50.8
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00003922_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-143.3635864,64.73693848,-0.2973,0.04846,-8.08994922,1.318664444,-3.385642388,9.408613664,0.609153207,1.641623138,14.62101106,3.212033656,1.914303338,2.910073728,13.62822945,15.42915097,-1811.523514,-1811.240286,-1811.484218,7.707030399,-1.069299174,4.388164787,3.318865612,1.255065556,0.796771129,50.3
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00003925_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2COc1ccccc1,88.73700714,104.1897888,-0.3015,0.05141,-8.2042371,1.398938074,-3.402649513,9.603175174,0.602822686,1.658862586,14.67753301,3.097745776,1.781369046,1.898822516,13.49529516,14.41789976,-1171.722765,-1171.423101,-1171.672362,8.15427697,-1.371536194,4.762906582,3.391370388,1.207392262,0.828231248,37.7
00003926_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2Cc1ccccc1,88.79247284,103.5966263,-0.30445,0.04799,-8.28451073,1.305875086,-3.489317822,9.590385816,0.634767938,1.575378874,14.40381993,3.017472146,1.775424826,1.89011427,13.48935094,14.40919152,-1096.508965,-1096.192394,-1096.46329,8.614340109,-1.242880695,4.928610402,3.685729707,1.378137281,0.725617117,32
00003927_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2c1ccccc1,82.89698029,112.3099442,-0.30271,0.0494,-8.237162894,1.34424316,-3.446459867,9.581406054,0.619850863,1.613291294,14.52812112,3.064819982,1.751440063,2.942966208,13.46536618,15.46204345,-1057.193655,-1056.900037,-1057.147798,7.989756845,-1.24783317,4.618795007,3.370961838,1.230124274,0.812925995,36.6
00003928_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C,85.11641693,103.0789795,-0.30235,0.04805,-8.22736679,1.30750777,-3.45992951,9.53487456,0.627754049,1.592980567,14.46152955,3.074616086,1.743474678,3.009457322,13.45740079,15.52853457,-981.972487,-981.678166,-981.928991,8.008886459,-1.183587054,4.596236757,3.412649702,1.266925379,0.78931247,34.6
00003929_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(C)(C)C,86.32946014,76.8300705,-0.30073,0.04405,-8.183284322,1.19866217,-3.492311076,9.381946492,0.649984343,1.538498598,14.28290276,3.118698554,1.810262609,2.969415922,13.52418872,15.48849317,-1099.926757,-1099.637783,-1099.885473,7.863387104,-1.123395438,4.493391271,3.369995833,1.26373058,0.791307907,50.9
00003930_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-124.8846054,33.86082458,-0.29837,0.03694,-8.119065418,1.005189116,-3.556938151,9.124254534,0.693306448,1.442363622,13.96771073,3.182917458,1.877361395,2.79996271,13.59128751,15.31903996,-1543.322691,-1543.03633,-1543.292025,7.792283715,-0.834464792,4.313374254,3.478909462,1.402940057,0.712788829,46.8
00003931_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-163.9296112,-62.59755325,-0.33623,-0.0059,-9.149289022,-0.16054726,-4.654918141,8.988741762,1.205300112,0.829668885,11.95890494,2.152693854,1.95561234,1.971102991,13.66953845,14.49018024,-2867.728266,-2867.394372,-2867.741351,9.085723192,0.356061169,4.364831011,4.72089218,2.552999523,0.391696117,42.2
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00003933_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-134.4856873,68.05158234,-0.29097,0.03859,-7.917701058,1.050087926,-3.433806566,8.967788984,0.657409957,1.521120862,14.22592741,3.384281818,1.94503942,2.904497141,13.65896554,15.42357439,-1928.030628,-1927.753652,-1928.001415,7.536904726,-0.794926628,4.165915677,3.370989049,1.363873881,0.733205624,55.8
00003934_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-126.4706726,35.54960251,-0.30473,0.0412,-8.292129922,1.12110968,-3.585510121,9.413239602,0.682861766,1.464425233,14.04004282,3.009852954,1.877105011,2.924988453,13.59103113,15.4440657,-1444.070918,-1443.777061,-1444.034788,7.99626037,-0.983147882,4.489704126,3.506556244,1.369348218,0.730274438,28
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00003946_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C1CCCCC1,70.28670502,86.52484131,-0.31163,0.03943,-8.479888582,1.072945502,-3.70347154,9.552834084,0.71788651,1.392977839,13.8057925,2.822094294,1.742471369,1.854109493,13.45639748,14.37318674,-1366.576274,-1366.250681,-1366.542839,8.85984136,-0.909813159,4.88482726,3.975014101,1.617328133,0.618303719,35.6
00003947_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2COc1ccccc1,61.57292938,131.5661163,-0.30974,0.04333,-8.428459036,1.179069962,-3.624694537,9.607528998,0.683755963,1.462510097,14.03376378,2.87352384,1.725017604,1.856621416,13.43894372,14.37569866,-1477.472442,-1477.163429,-1477.435216,8.408676348,-1.012971576,4.710823962,3.697852386,1.451350377,0.689013498,27.6
00003948_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2Cc1ccccc1,65.21726227,131.6397095,-0.31337,0.03798,-8.527236418,1.033488972,-3.746873723,9.56072539,0.734204892,1.362017621,13.70428508,2.774746458,1.71824261,2.729305976,13.43216872,15.24838322,-1402.267567,-1401.96169,-1402.235537,8.323341398,-0.871581142,4.59746127,3.725880128,1.509766142,0.662354236,29.3
00003949_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2c1ccccc1,49.39144516,156.5430145,-0.31149,0.03661,-8.476078986,0.996209354,-3.739934816,9.47228834,0.738317497,1.354430858,13.67941081,2.82590389,1.693124017,2.725890078,13.40705013,15.24496732,-1362.944349,-1362.641719,-1362.914296,8.234985982,-0.817784204,4.526385093,3.708600889,1.519283078,0.658205185,36.7
00003950_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C,-48.64240646,163.5696564,-0.31184,0.06043,-8.485602976,1.644384902,-3.420609037,10.12998788,0.577521233,1.731538067,14.91580979,2.8163799,1.620018674,2.757336613,13.33394479,15.27641386,-810.846319,-810.539287,-810.79085,8.354770565,-1.509389147,4.932079856,3.422690709,1.187613748,0.842024607,34.7
00003951_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(C)(C)C,62.08019638,89.34650421,-0.30956,0.06205,-8.423560984,1.68846737,-3.367546807,10.11202835,0.560736734,1.783368094,15.08574181,2.878421892,1.704787435,2.764939822,13.41871355,15.28401707,-928.808265,-928.506866,-928.75348,8.201488749,-1.490776549,4.846132649,3.3553561,1.161587535,0.860890781,41.9
00003952_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-67.5448761,18.17029381,-0.30274,0.03327,-8.237979236,0.905323278,-3.666327979,9.143302514,0.735071427,1.360412014,13.69902087,3.06400364,1.794998063,2.572727121,13.50892418,15.09180437,-1372.198647,-1371.907309,-1372.170447,7.927714853,-0.76736148,4.347538167,3.580176687,1.474129107,0.678366634,57.6
00003953_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-140.7696686,-69.48820496,-0.32933,-0.01341,-8.961530362,-0.364904874,-4.663217618,8.596625488,1.264775265,0.790654299,11.83099013,2.340452514,1.894427762,2.308223354,13.60835388,14.8273006,-2696.596023,-2696.279744,-2696.616486,8.606394381,0.556826878,4.024783751,4.581610629,2.607737118,0.383474236,63
00003955_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-156.8391113,50.2491188,-0.30771,0.0404,-8.373219894,1.09934056,-3.636939667,9.472560454,0.698191909,1.432270965,13.93462054,2.928762982,1.877843597,2.632947336,13.59176971,15.15202458,-1756.917209,-1756.621699,-1756.884123,8.041240814,-0.90031638,4.470778597,3.570462217,1.425724867,0.7013976,44.2
00003957_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C1CCCCC1,69.97239685,87.30579376,-0.30981,0.06626,-8.430363834,1.803027364,-3.313668235,10.2333912,0.536498457,1.86393826,15.34990242,2.871619042,1.737269763,2.77133692,13.45119588,15.29041417,-1006.225547,-1005.923617,-1006.166726,8.215938002,-1.600601759,4.908269881,3.307668121,1.114513736,0.897252289,37
00003958_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](F)C[C@H]2COc1ccccc1,61.96446609,131.6000366,-0.30517,0.04902,-8.304102938,1.333902828,-3.485100055,9.638005766,0.630105578,1.587035625,14.44203822,2.997879938,1.728939896,1.860565217,13.44286601,14.37964246,-1117.123456,-1116.819476,-1117.074972,8.271721372,-1.319317518,4.795519445,3.476201927,1.259923975,0.793698684,37.8
00003959_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](F)C[C@H]2Cc1ccccc1,65.17451477,131.5984955,-0.31389,0.04124,-8.541386346,1.122198136,-3.709594105,9.663584482,0.712007457,1.404479673,13.84350288,2.76059653,1.724164182,2.744622879,13.4380903,15.26370013,-1041.905756,-1041.598118,-1041.866287,8.371260673,-1.074006747,4.72263371,3.648626963,1.409433754,0.70950479,27.4
00003960_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](F)C[C@H]2c1ccccc1,47.74474716,158.5257263,-0.30976,0.04171,-8.429003264,1.134987494,-3.647007885,9.563990758,0.695351284,1.438122029,13.95380407,2.872979612,1.696931839,2.745597858,13.41085795,15.2646751,-1002.587563,-1002.286051,-1002.548717,8.204563637,-1.057054044,4.630808841,3.573754796,1.378994878,0.725165855,41
00003961_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C,69.56489563,129.9369659,-0.30533,0.04738,-8.308456762,1.289276132,-3.509590315,9.597732894,0.641673628,1.558424651,14.34823312,2.993526114,1.72032997,1.813842349,13.43425608,14.33291959,-942.648637,-942.331869,-942.60505,8.619700755,-1.186063292,4.902882024,3.716818732,1.408838864,0.709804382,32
00003962_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(C)(C)C,91.99194336,86.83868408,-0.30235,0.04728,-8.22736679,1.286554992,-3.470405899,9.513921782,0.632952287,1.579897917,14.41863624,3.074616086,1.788898786,2.949230937,13.5028249,15.46830818,-1060.600865,-1060.308967,-1060.557583,7.942953237,-1.177763815,4.560358526,3.382594711,1.254500816,0.797129813,40.1
00003963_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-117.7221527,28.21220589,-0.29496,0.03543,-8.026274544,0.964099902,-3.531087321,8.990374446,0.693440398,1.442085005,13.96679725,3.275708332,1.858603655,2.837407756,13.57252977,15.356485,-1503.997939,-1503.717026,-1503.968637,7.644036008,-0.797348443,4.220692226,3.423343783,1.388312868,0.720298733,56
00003964_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-163.8477631,-64.09928894,-0.31994,-0.0114,-8.706015316,-0.31020996,-4.508112638,8.395805356,1.210311501,0.826233577,11.9476418,2.59596756,1.942992758,2.508848907,13.65691887,15.02792615,-2828.404053,-2828.099892,-2828.423603,8.276646635,0.53198287,3.872331883,4.404314753,2.504690846,0.39925087,64.1
00003965_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-125.3643188,34.4016304,-0.31896,0.04403,-8.679348144,1.198117942,-3.740615101,9.877466086,0.708289009,1.411853053,13.86767754,2.622634732,1.865798224,2.46335272,13.57972434,14.98242997,-1479.98487,-1479.676767,-1479.949797,8.383913974,-0.954385432,4.669149703,3.714764271,1.477728759,0.676714177,33.3
00003966_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-134.6598206,67.9460907,-0.29249,0.03652,-7.959062386,0.993760328,-3.482651029,8.952822714,0.677376207,1.476284507,14.07892512,3.34292049,1.93321941,2.853129322,13.64714553,15.37220657,-1888.710883,-1888.432038,-1888.678978,7.587762833,-0.868179717,4.227971275,3.359791558,1.334942763,0.749095787,48.8
00003967_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-125.0132675,34.002285,-0.29782,0.04026,-8.104099148,1.095530964,-3.504284092,9.199630112,0.667418518,1.498310239,14.15113958,3.197883728,1.860236584,1.941197894,13.5741627,14.46027514,-1404.745882,-1404.438809,-1404.711239,8.355886232,-0.94268453,4.649285381,3.706600851,1.477527054,0.676806558,42.8
00003968_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C1CCCCC1,86.65525818,76.56877136,-0.30297,0.04804,-8.244237858,1.307235656,-3.468501101,9.551473514,0.629771934,1.587876415,14.44479487,3.057745018,1.81598134,2.939682482,13.52990746,15.45875973,-1138.019699,-1137.727449,-1137.976077,7.95253165,-1.187015691,4.56977367,3.38275798,1.252037013,0.798698433,37.8
00003969_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2COc1ccccc1,-70.06066895,25.24438667,-0.29868,0.04426,-8.127500952,1.204376564,-3.461562194,9.331877516,0.642015114,1.557595729,14.34551539,3.174481924,1.802594574,2.951712775,13.51652069,15.47079002,-1248.910949,-1248.617542,-1248.871456,7.98401524,-1.07465982,4.52933753,3.45467771,1.317499303,0.759013684,44.5
00003970_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2Cc1ccccc1,-70.32239532,26.38763237,-0.30608,0.04478,-8.328865312,1.218526492,-3.55516941,9.547391804,0.661920543,1.510755348,14.19194261,2.973117564,1.797474211,2.927501405,13.51140033,15.44657865,-1173.701157,-1173.403952,-1173.658825,8.087364137,-1.151912985,4.619638561,3.467725576,1.301521809,0.768331344,27.3
00003971_LB-C,C[C@H](C1CCCCC1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2c1ccccc1,-64.87338257,32.45624924,-0.3043,0.04363,-8.28042902,1.187233382,-3.546597819,9.467662402,0.664279922,1.50538947,14.17434983,3.021553856,1.772375805,2.908695059,13.48630192,15.42777231,-1134.389048,-1134.095207,-1134.348898,7.995824987,-1.09253771,4.544181349,3.451643639,1.310890004,0.762840511,36.4
00003972_LB-C,C[C@H](C1CCCCC1)N1[C]N2C=CC=CC2=N1,-62.48920822,147.6287842,-0.2965,0.00979,-8.0681801,0.266399606,-3.900890247,8.334579706,0.912880148,1.095434052,12.83025338,3.233802776,1.600555762,1.835028744,13.31448188,14.35410599,-709.171028,-708.876211,-709.163161,8.022383314,-0.214072084,4.118227699,3.904155615,1.850605671,0.540363631,31.7
00003973_LB-C,C[C@H](C1CCCCC1)N1[C]N2CCCC2=N1,-58.16146088,151.937851,-0.30388,0.08581,-8.269000232,2.335010234,-2.966994999,10.60401047,0.415081603,2.409164831,17.13750436,3.032982644,1.585420862,1.772214968,13.29934698,14.29129221,-672.286773,-671.964554,-672.205036,8.768030097,-2.224178202,5.496104149,3.271925947,0.97391708,1.026781459,30.8
00003974_LB-C,C[C@H](C1CCCCC1)N1[C]N2CCOC2=N1,-65.16820526,147.1929932,-0.31201,0.0865,-8.490228914,2.3537861,-3.068221407,10.84401501,0.434063518,2.303810294,16.7920847,2.811753962,1.565953553,1.690636133,13.27987967,14.20971338,-708.179891,-707.862224,-708.098738,8.644163804,-2.208286744,5.426225274,3.21793853,0.954174206,1.048026654,28.7
00003975_LB-C,C[C@H](C1CCCCC1)N1[C]N2CCOCC2=N1,-55.73439789,153.1952209,-0.30967,0.0794,-8.426554238,2.16058516,-3.132984539,10.5871394,0.463562052,2.157208504,16.31143013,2.875428638,1.597746386,2.867900308,13.3116725,15.38697755,-747.498772,-747.191885,-747.42455,8.350824912,-2.019684531,5.185254721,3.16557019,0.96628181,1.034894779,26.5
00003976_LB-C,C[C@H](C1CCCCC1)N1[C]N2CC[C@@H](C#N)C2=N1,-59.35030365,152.8573914,-0.31858,0.05627,-8.669007812,1.531185478,-3.568911167,10.20019329,0.624357135,1.601647429,14.48994508,2.632975064,1.60172258,2.61830939,13.31564869,15.13738664,-764.508969,-764.194659,-764.45703,8.552815134,-1.413332905,4.983074019,3.569741115,1.278633588,0.782084883,30.5
00003977_LB-C,C[C@H](C1CCCCC1)N1[C]N2CC[C@@H](C(F)(F)F)C2=N1,-62.85478592,154.4312744,-0.31433,0.06705,-8.553359362,1.82452437,-3.364417496,10.37788373,0.545357097,1.833660927,15.25063393,2.748623514,1.622155278,1.763465992,13.33608139,14.28254324,-1009.392869,-1009.056301,-1009.331821,9.158486475,-1.661201547,5.409844011,3.748642464,1.298773153,0.7699574,25.8
00003978_LB-C,C[C@H](C1CCCCC1)N1[C]N2CC[C@@H](CCO)C2=N1,-32.34918213,169.3458862,-0.30514,0.08099,-8.303286596,2.203851286,-3.049717655,10.50713788,0.442593306,2.259410586,16.64651402,2.99869628,1.658026747,2.933714426,13.37195286,15.45279167,-826.1334,-825.833541,-826.0588,8.159583193,-2.02997044,5.094776816,3.064806376,0.921830186,1.084798496,33.2
00003979_LB-C,C[C@H](C1CCCCC1)N1[C]N2CC[C@@H](Cc3ccccc3)C2=N1,69.01639557,128.8559418,-0.30481,0.04275,-8.294306834,1.16328735,-3.565509742,9.457594184,0.672097971,1.48787832,14.11693707,3.007676042,1.721925044,2.974165443,13.43585116,15.49324269,-942.645692,-942.346891,-942.604891,8.130793531,-1.110252331,4.620522931,3.5102706,1.333398824,0.749963163,27.8
00003980_LB-C,C[C@H](C1CCCCC1)N1[C]N2CC[C@@H](Cl)C2=N1,-59.96113586,151.3416138,-0.31388,0.03666,-8.541114232,0.997569924,-3.771772154,9.538684156,0.745714238,1.340996254,13.63536357,2.760868644,1.594457622,2.758320661,13.30838374,15.27739791,-1131.88561,-1131.575719,-1131.85199,8.432567957,-0.914847268,4.673707613,3.758860345,1.511544181,0.661575105,25.8
00003981_LB-C,C[C@H](C1CCCCC1)N1[C]N2CC[C@@H](F)C2=N1,-60.14312363,151.4633789,-0.31336,0.05698,-8.526964304,1.550505572,-3.488229366,10.07746988,0.60371027,1.656423703,14.66953679,2.775018572,1.589260629,2.768841311,13.30318674,15.28791856,-771.528273,-771.217539,-771.475557,8.455507168,-1.434476162,4.944991665,3.510515503,1.246080876,0.802516128,26
00003982_LB-C,C[C@H](C1CCCCC1)N1[C]N2CC[C@@H](c3ccccc3)C2=N1,51.14182281,157.3206177,-0.30369,0.04607,-8.263830066,1.253629198,-3.505100434,9.517459264,0.645431134,1.549351971,14.31848707,3.03815281,1.695039563,2.977983554,13.40896568,15.4970608,-903.336734,-903.039357,-903.293586,8.092044498,-1.174117487,4.633080992,3.458963505,1.291195702,0.774475936,32.2
00003983_LB-C,C[C@H](C1CCCCC1)N1[C]OC(C#N)=N1,-78.6505127,141.0120697,-0.356,-0.01611,-9.6872584,-0.438375654,-5.062817027,9.248882746,1.385687166,0.721663608,11.60479446,1.614724476,1.54727284,1.860516916,13.26119895,14.37959416,-667.619215,-667.261667,-667.632025,9.729381647,0.348578034,4.690401807,5.038979841,2.706731628,0.369449261,23.5
00003984_LB-C,C[C@H](C1CCCCC1)N1[C]OC(C(F)(F)F)=N1,-78.19139862,141.5580902,-0.34799,0.02587,-9.469295086,0.703958918,-4.382668084,10.173254,0.944033223,1.059284753,12.71173283,1.83268779,1.549365613,1.937456704,13.26329173,14.45653395,-912.486724,-912.13763,-912.459308,9.499336472,-0.746027742,5.122682107,4.376654365,1.869636162,0.534863424,32.6
00003985_LB-C,C[C@H](C1CCCCC1)N1[C]OC(CCO)=N1,-66.63140106,147.0827484,-0.32713,0.06798,-8.901665282,1.849830972,-3.525917155,10.75149625,0.578156356,1.72963592,14.90957333,2.400317594,1.580460752,2.455132382,13.29438687,14.97420963,-729.267904,-728.940311,-729.201825,8.91426416,-1.798102101,5.35618313,3.55808103,1.181806177,0.846162442,29
00003986_LB-C,C[C@H](C1CCCCC1)N1[C]OC(Cc2ccccc2)=N1,-5.770198345,146.8513336,-0.32339,0.04257,-8.799894646,1.158389298,-3.820752674,9.958283944,0.732965191,1.364321269,13.71183791,2.50208823,1.653119605,2.495096788,13.36704572,15.01417403,-845.777396,-845.455294,-845.73121,8.764846363,-1.25678572,5.010816042,3.754030321,1.406232392,0.711120015,30.6
00003987_LB-C,C[C@H](C1CCCCC1)N1[C]OC(Cl)=N1,-78.99694824,141.2279816,-0.33955,0.04977,-9.23963087,1.354311378,-3.942659746,10.59394225,0.733653512,1.36304125,13.70764119,2.062352006,1.501295176,1.562744415,13.21522129,14.08182166,-1034.997133,-1034.638821,-1034.946563,9.750171157,-1.376080498,5.563125827,4.187045329,1.575674282,0.634648932,29.1
00003988_LB-C,C[C@H](C1CCCCC1)N1[C]OC(F)=N1,-78.86531067,141.2623749,-0.34379,0.05964,-9.355007206,1.622887896,-3.866059655,10.9778951,0.680750595,1.468966765,14.05493287,1.94697567,1.506194484,1.552698282,13.2201206,14.07177553,-674.643251,-674.276206,-674.58375,9.987808313,-1.619105511,5.803456912,4.184351401,1.508479938,0.662918992,29.1
00003989_LB-C,C[C@H](C1CCCCC1)N1[C]OC(c2ccccc2)=N1,-13.15676308,127.690834,-0.319,0.00557,-8.6804366,0.151567498,-4.264434551,8.832004098,1.029517301,0.97132899,12.4233575,2.621546276,1.632027458,1.712611404,13.34595357,14.23168865,-806.453974,-806.138225,-806.452226,8.591972339,-0.047565527,4.319768933,4.272203406,2.112580814,0.473354673,29
00003990_LB-C,C[C@H](C1CCCCC1)N1[C]OC=N1,-79.01292419,140.8616486,-0.3341,0.05951,-9.09132874,1.619350414,-3.735989163,10.71067915,0.651574696,1.534743455,14.270591,2.210654136,1.499161458,2.264139966,13.21308757,14.78321721,-575.392864,-575.054419,-575.329658,9.209562273,-1.719923748,5.464743011,3.744819262,1.283104373,0.779359825,26.2
00003991_LB-C,C[C@H](C1CCCCC1)N1[C]SC(C#N)=C1C#N,-78.1879425,145.7710266,-0.34284,-0.0439,-9.329156376,-1.19458046,-5.261868418,8.134575916,1.70182561,0.587604273,11.16526209,1.9728265,1.599880674,2.041955117,13.31380679,14.56103236,-1066.813752,-1066.480595,-1066.859733,9.06566839,1.251207383,3.907230503,5.158437887,3.405158898,0.293672052,35
00003992_LB-C,C[C@H](C1CCCCC1)N1[C]SC(C(F)(F)F)=C1C(F)(F)F,-76.79438782,147.7539825,-0.33021,0.00341,-8.985476394,0.092790874,-4.44634276,9.078267268,1.088862189,0.918389866,12.24978914,2.316506482,1.602668107,2.283569969,13.31659422,14.80264721,-1556.534811,-1556.21298,-1556.534843,8.757472073,0.000870765,4.378300654,4.379171419,2.190021179,0.456616589,37.5
00003993_LB-C,C[C@H](C1CCCCC1)N1[C]SC(CCO)=C1CCO,-29.1069088,172.7747192,-0.30202,0.05109,-8.218387028,1.390230426,-3.414078301,9.608617454,0.606535264,1.648708755,14.64424225,3.083595848,1.666308812,2.973962869,13.38023493,15.49304011,-1190.060507,-1189.769775,-1190.016876,7.911224745,-1.187260593,4.549242669,3.361982076,1.242286277,0.804967437,39.1
00003994_LB-C,C[C@H](C1CCCCC1)N1[C]SC(Cc2ccccc2)=C1Cc1ccccc1,-70.74887848,14.86317921,-0.29683,0.04192,-8.077159862,1.140701888,-3.468228987,9.21786175,0.652462178,1.53265589,14.26374662,3.224823014,1.763599148,1.905509649,13.47752526,14.42458689,-1423.068702,-1422.776309,-1423.03107,7.95642288,-1.024019405,4.490221142,3.466201738,1.33785777,0.747463611,28.4
00003995_LB-C,C[C@H](C1CCCCC1)N1[C]SC(Cl)=C1Cl,-79.04226685,143.2445526,-0.31909,0.03422,-8.682885626,0.931174108,-3.875855759,9.614059734,0.781265058,1.27997533,13.4352979,2.61909725,1.519892908,1.641541605,13.23381902,14.16061885,-1801.543188,-1801.2219,-1801.513723,8.742696283,-0.801783901,4.772240092,3.970456191,1.651689988,0.605440492,28.2
00003996_LB-C,C[C@H](C1CCCCC1)N1[C]SC(F)=C1F,-78.91004944,143.4919434,-0.32203,0.03889,-8.762887142,1.058251346,-3.852317898,9.821138488,0.755531205,1.323572069,13.57823593,2.539095734,1.522904021,1.647753009,13.23683014,14.16683026,-1080.822871,-1080.49386,-1080.786547,8.952849925,-0.988426894,4.97063841,3.982211516,1.595168191,0.626893143,32.4
00003997_LB-C,C[C@H](C1CCCCC1)N1[C]SC(c2ccccc2)=C1c1ccccc1,-46.75853729,26.53752518,-0.29381,0.01613,-7.994981434,0.438919882,-3.778030776,8.433901316,0.84619893,1.181755216,13.11326945,3.307001442,1.722828166,1.928521222,13.43675428,14.44759847,-1344.446398,-1344.157724,-1344.437599,7.855223684,-0.239433109,4.047328396,3.807895288,1.791313319,0.558249632,34.5
00003998_LB-C,C[C@H](C1CCCCC1)N1[C]SC=C1,-79.59185028,144.9044952,-0.30364,0.05389,-8.262469496,1.466422346,-3.398023575,9.728891842,0.593416208,1.685157881,14.76374583,3.03951338,1.509297843,2.984929055,13.22322396,15.5040063,-882.345858,-882.047923,-882.293238,8.107228459,-1.431863868,4.769546164,3.337682296,1.167838902,0.856282488,36.2
00003999_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(C#N)=C1C#N,-57.07519913,-77.24623871,-0.29837,-0.02225,-8.119065418,-0.60545365,-4.362259534,7.513611768,1.266322298,0.789688377,11.82782322,3.182917458,1.779155953,1.892259206,13.49308207,14.41133645,-1337.290914,-1336.997623,-1337.32173,7.980858717,0.838546502,3.571156107,4.40970261,2.7225745,0.367299407,36
00004000_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(C#N)=N1,-55.9043045,-78.14035797,-0.29476,0.00271,-8.020832264,0.073742894,-3.973544685,8.094575158,0.975286353,1.025339888,12.60043982,3.281150612,1.749848635,1.891049016,13.46377475,14.41012626,-1261.086932,-1260.791696,-1261.087847,8.03378489,0.024898431,4.00444323,4.029341661,2.027197451,0.493291859,35
00004001_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(C(F)(F)F)=C1C(F)(F)F,-69.81075287,-73.18576813,-0.29429,0.00838,-8.008042906,0.228031532,-3.890005687,8.236074438,0.918650284,1.08855352,12.80769459,3.29393997,1.795951199,1.92530237,13.50987731,14.44437962,-1826.995693,-1826.705916,-1826.992114,7.885237858,-0.097389601,3.991313729,3.893924129,1.899455436,0.526466681,31.6
00004002_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(C(F)(F)F)=N1,-73.62345123,-72.94898987,-0.29161,0.00874,-7.935116354,0.237827636,-3.848644359,8.17294399,0.9061645,1.103552391,12.8568705,3.366866522,1.766274503,1.902322079,13.48020062,14.42139932,-1505.952304,-1505.662368,-1505.948697,7.88956447,-0.09815152,3.993857995,3.895706475,1.899983545,0.526320348,46
00004003_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(CCO)=C1CCO,-141.6372528,21.0550251,-0.29137,0.00068,-7.928585618,0.018503752,-3.955040933,7.94708937,0.984155837,1.016099242,12.57014306,3.373397258,1.849998689,1.985962673,13.5639248,14.50503992,-1460.551403,-1460.273434,-1460.557685,7.563925647,0.170942015,3.696491816,3.867433831,2.023140477,0.49428105,39.5
00004004_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(CCO)=N1,-71.61363983,-29.39644241,-0.28745,0.0102,-7.82191693,0.27755628,-3.772180325,8.09947321,0.878411721,1.138418325,12.97118336,3.480065946,1.794426292,1.940292998,13.50835241,14.45937024,-1322.722609,-1322.439812,-1322.717975,7.695302286,-0.126097628,3.910699957,3.784602329,1.831285313,0.546064555,43.1
00004005_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(Cc2ccccc2)=C1Cc1ccccc1,-140.9729614,31.24045372,-0.28779,0.01165,-7.831168806,0.31701281,-3.757077998,8.148181616,0.866183141,1.154490261,13.02387746,3.47081407,1.913493272,2.043248545,13.62741939,14.56232579,-1693.577658,-1693.303306,-1693.567895,7.465502013,-0.265664898,3.865583455,3.599918557,1.676255832,0.596567649,40.2
00004006_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(Cc2ccccc2)=N1,-133.0727844,-2.812011957,-0.28693,0.00661,-7.807767002,0.179867354,-3.813949824,7.987634356,0.910545764,1.098242438,12.83946107,3.494215874,1.835300388,1.96995044,13.5492265,14.48902769,-1439.238829,-1438.957146,-1439.238551,7.664988786,-0.007564769,3.836276778,3.828712008,1.910581078,0.523400975,39.3
00004007_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(Cl)=C1Cl,-73.32575226,-59.76634979,-0.28715,0.01022,-7.81375351,0.278100508,-3.767826501,8.091854018,0.877210372,1.139977401,12.97629501,3.488229366,1.748586861,1.863360072,13.46251298,14.38243732,-2072.024638,-2071.744661,-2072.015485,7.618566138,-0.249065944,3.933816041,3.684750097,1.725726767,0.579466008,46
00004008_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(Cl)=N1,-56.55950546,-79.13769531,-0.2899,0.00919,-7.88858486,0.250072766,-3.819256047,8.138657626,0.896137755,1.115899865,12.89735343,3.413398016,1.740883361,1.89594034,13.45480948,14.41501759,-1628.464465,-1628.180029,-1628.456061,7.73990177,-0.228684606,3.984293188,3.755608582,1.77002484,0.564963823,38.5
00004009_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(F)=C1F,-72.45491028,-73.76708221,-0.29281,0.01,-7.967770034,0.272114,-3.847828017,8.239884034,0.898421652,1.113063112,12.88805274,3.334212842,1.748736572,1.836960457,13.46266269,14.3560377,-1351.307837,-1351.014915,-1351.298251,7.970817711,-0.26084848,4.115833096,3.854984615,1.805333943,0.553914141,40.8
00004010_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(F)=N1,-54.82797623,-78.00313568,-0.28974,0.00649,-7.884231036,0.176601986,-3.853814525,8.060833022,0.92123769,1.085496187,12.7976707,3.41775184,1.744423197,1.898397095,13.45834931,14.41747434,-1268.103941,-1267.818181,-1268.101537,7.775929664,-0.065416206,3.920672935,3.855256729,1.895465995,0.527574751,28.1
00004011_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(c2ccccc2)=C1c1ccccc1,-134.9428101,14.32179737,-0.28004,0.01331,-7.620280456,0.362183734,-3.629048361,7.98246419,0.824932733,1.212220051,13.21315269,3.68170242,1.879538922,2.002595058,13.59346504,14.5216723,-1614.932507,-1614.665895,-1614.921978,7.254885777,-0.286508831,3.770697304,3.484188473,1.609724719,0.621224231,38.7
00004012_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C(c2ccccc2)=N1,-144.3484192,-28.92282867,-0.28611,0.01277,-7.785453654,0.347489578,-3.718982038,8.132943232,0.850296566,1.17606026,13.09459774,3.516529222,1.813877893,1.907931696,13.52780401,14.42700894,-1399.911254,-1399.62849,-1399.90462,7.69440431,-0.180520428,3.937462369,3.756941941,1.792348907,0.557927084,48.5
00004013_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)C=C1,-74.66708374,-58.80534363,-0.28778,0.01329,-7.830896692,0.361639506,-3.734628593,8.192536198,0.851229118,1.174771843,13.09037348,3.471086184,1.749298222,3.253265368,13.46322434,15.77234261,-1152.821469,-1152.537319,-1152.813979,7.73211931,-0.203813386,3.967966348,3.764152962,1.785404194,0.560097262,37.7
00004014_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)CC1,-79.58894348,-26.85278702,-0.28589,0.01146,-7.779467146,0.311842644,-3.733812251,8.09130979,0.861501678,1.160763844,13.04444629,3.52251573,1.763433857,1.937453527,13.47735997,14.45653077,-1154.033156,-1153.753997,-1154.022651,7.596307213,-0.285855757,3.941081485,3.655225728,1.695051875,0.589952446,40.1
00004015_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)N=C1,-55.45822906,-78.08997345,-0.28771,0.00719,-7.828991894,0.195649966,-3.816670964,8.02464186,0.907640335,1.101758,12.85098734,3.472990982,1.743929457,1.903541425,13.45785557,14.42261867,-1168.857063,-1168.573545,-1168.854104,7.714921705,-0.080518533,3.897720119,3.817201586,1.869173197,0.534995902,40.2
00004016_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)N=N1,-54.08150482,-77.81409454,-0.2941,0.00911,-8.00287274,0.247895854,-3.877488443,8.250768594,0.911122185,1.097547635,12.83718306,3.299110136,1.736136053,1.882367944,13.45006217,14.40144519,-1184.870775,-1184.580424,-1184.865805,7.900857201,-0.135240658,4.01804893,3.882808272,1.876059792,0.533032052,40
00004017_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)[C@@H](C#N)[C@@H]1C#N,-117.4286041,-41.33046341,-0.29924,0.0039,-8.142739336,0.10612446,-4.018307438,8.248863796,0.978728408,1.021733907,12.5886171,3.15924354,1.780040742,1.849732507,13.49396686,14.36880975,-1338.497427,-1338.199366,-1338.494688,8.110657095,-0.074532025,4.09259456,4.018062535,1.972443923,0.506985262,44.6
00004018_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)[C@@H](C(F)(F)F)[C@@H]1C(F)(F)F,-83.56490326,-35.54227448,-0.29384,0.00832,-7.995797776,0.226398848,-3.884699464,8.222196624,0.917692109,1.089690093,12.81142101,3.3061851,1.807075085,1.93089035,13.5210012,14.4499676,-1828.241826,-1827.952455,-1828.234292,7.874190029,-0.205010688,4.039600358,3.834589671,1.819991662,0.549453067,41.4
00004019_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)[C@@H](CCO)[C@@H]1CCO,-141.2869873,21.95338821,-0.27955,0.01042,-7.60694687,0.283542788,-3.661702041,7.890489658,0.849634333,1.176976919,13.09760313,3.695036006,1.857017141,2.024600218,13.57094326,14.54367746,-1461.744655,-1461.479845,-1461.73366,7.205850834,-0.299189343,3.752520088,3.453330746,1.588997921,0.629327444,41.3
00004020_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)[C@@H](Cc2ccccc2)[C@@H]1Cc1ccccc1,-139.0838623,53.2853775,-0.27889,0.00763,-7.588987346,0.207622982,-3.690682182,7.796610328,0.87352929,1.144781304,12.99204529,3.71299553,1.923707401,2.064868686,13.63763352,14.58394593,-1694.788139,-1694.526251,-1694.781996,7.126339123,-0.16715963,3.646749377,3.479589746,1.660046188,0.602392877,40.3
00004021_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)[C@@H](Cl)[C@@H]1Cl,-73.93456268,-58.70838547,-0.28786,0.00981,-7.833073604,0.266943834,-3.783064885,8.100017438,0.883428958,1.131952933,12.94998567,3.468909272,1.764371977,1.886281645,13.47829809,14.40535889,-2073.252247,-2072.970482,-2073.246151,7.667220121,-0.165880694,3.916550408,3.750669713,1.795907346,0.556821599,54.3
00004022_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)[C@@H](F)[C@@H]1F,-87.8425827,-53.26069641,-0.28322,0.01025,-7.706812708,0.27891685,-3.713947929,7.985729558,0.863628621,1.157905117,13.03507355,3.595170168,1.762338047,1.874284774,13.47626416,14.39336202,-1352.546395,-1352.267658,-1352.539523,7.584824002,-0.186996741,3.885910371,3.69891363,1.760457748,0.568034081,53.3
00004023_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)[C@@H](c2ccccc2)[C@@H]1c1ccccc1,-140.9909363,31.2273941,-0.27854,0.01516,-7.579463356,0.412524824,-3.583469266,7.99198818,0.803382819,1.244736602,13.31976278,3.72251952,1.891415848,2.515709182,13.60534196,15.03478643,-1616.137713,-1615.874656,-1616.130295,7.15814925,-0.201854165,3.680001708,3.478147542,1.643682706,0.608389926,53.2
00004024_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)[C@@H]2CCCC[C@H]21,-106.052002,18.0680809,-0.28387,0.0139,-7.724500118,0.37823846,-3.673130829,8.102738578,0.832551239,1.201127274,13.17678346,3.577482758,1.831324023,3.249441573,13.54525014,15.76851882,-1310.091408,-1309.820498,-1310.07836,7.371840374,-0.355054347,3.863447361,3.508393013,1.592984243,0.6277526,39.8
00004025_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N([C@H](C)c2cccc3ccccc23)c2ccccc21,-144.5343018,-29.11973381,-0.29064,0.01122,-7.908721296,0.305311908,-3.801704694,8.214033204,0.879772349,1.136657683,12.96541085,3.39326158,1.792356348,1.873658977,13.50628246,14.39273622,-1306.473161,-1306.183749,-1306.462867,7.875305697,-0.280114152,4.077709924,3.797595773,1.768361889,0.565495109,40.4
00004026_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=C1)CO[C@H]1Cc3ccccc3[C@H]12,-87.42603302,-76.30947113,-0.28251,0.0177,-7.687492614,0.48164178,-3.602925417,8.169134394,0.794519403,1.258622504,13.36528966,3.614490262,1.723158488,1.938455467,13.4370846,14.45753271,-1150.620829,-1150.345534,-1150.608944,7.491162363,-0.323407489,3.907284926,3.583877437,1.643619256,0.608413412,44.2
00004027_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=C1C#N)CO[C@H]1Cc3ccccc3[C@H]12,-74.66641998,-91.94284058,-0.28763,0.01213,-7.826814982,0.330074282,-3.74837035,8.156889264,0.861252361,1.161099864,13.04554798,3.475167894,1.734015928,1.89285289,13.44794204,14.41193014,-1242.855294,-1242.572386,-1242.848594,7.698322751,-0.18231638,3.940319566,3.758003186,1.792061241,0.558016644,35.3
00004028_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=C1C(F)(F)F)CO[C@H]1Cc3ccccc3[C@H]12,-70.21058655,-76.84161377,-0.28637,0.01552,-7.792528618,0.422320928,-3.685103845,8.214849546,0.826551373,1.209846154,13.20536954,3.509454258,1.748438696,1.880389604,13.46236481,14.39946685,-1487.720296,-1487.439694,-1487.709888,7.635573263,-0.283216251,3.959394757,3.676178506,1.706610383,0.585956824,50.9
00004029_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=C1CCO)CO[C@H]1Cc3ccccc3[C@H]12,-76.76327515,-22.36751175,-0.27392,0.02244,-7.453746688,0.610623816,-3.421561436,8.064370504,0.725852232,1.37769088,13.75567206,3.848236188,1.775285104,2.399990761,13.48921122,14.91906801,-1304.472244,-1304.20857,-1304.456276,7.174938684,-0.434511635,3.804725159,3.370213524,1.492662245,0.669943923,44.1
00004030_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=C1Cc1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-131.0933838,-3.136170387,-0.28838,0.00689,-7.847223532,0.187486546,-3.829868493,8.034710078,0.912782946,1.095550705,12.83063585,3.454759344,1.82251725,1.985419462,13.53644336,14.50449671,-1420.998011,-1420.723661,-1420.998109,7.46544759,0.002666717,3.731390436,3.734057154,1.868362888,0.535227929,39.6
00004031_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=C1Cl)CO[C@H]1Cc3ccccc3[C@H]12,-74.09796143,-91.73170471,-0.29066,0.01215,-7.909265524,0.33061851,-3.789323507,8.239884034,0.871309146,1.147698271,13.00160897,3.392717352,1.726627795,1.936835047,13.44055391,14.45591229,-1610.230667,-1609.939615,-1610.2233,7.919932393,-0.200466384,4.060199388,3.859733005,1.834582177,0.545083242,39.3
00004032_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=C1F)CO[C@H]1Cc3ccccc3[C@H]12,-74.20422363,-91.77245331,-0.2897,0.01347,-7.88314258,0.366537558,-3.758302511,8.249680138,0.856083965,1.168109719,13.06853077,3.418840296,1.725717341,1.875607261,13.43964346,14.39468451,-1249.86772,-1249.582243,-1249.859065,7.768228838,-0.235514667,4.001871752,3.766357085,1.772351361,0.564222209,42.2
00004033_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=C1c1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-133.4883728,-22.49631691,-0.28563,0.01315,-7.772392182,0.35782991,-3.707281136,8.130222092,0.845237268,1.183099749,13.11767769,3.529590694,1.800440761,1.944077121,13.51436688,14.46315437,-1381.679906,-1381.407141,-1381.67292,7.422317521,-0.19009884,3.806208181,3.61610934,1.717752438,0.582156065,36.4
00004034_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CC[C@H]2C,13.32269859,-3.593387604,-0.28432,0.019,-7.736745248,0.5170166,-3.609864324,8.253761848,0.789404921,1.266777003,13.39202533,3.565237628,1.632475562,1.839136768,13.34640168,14.35821401,-861.598262,-861.317411,-861.583258,7.642348901,-0.408279846,4.025314373,3.617034528,1.625082858,0.615353239,31.3
00004035_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CC[C@H]2C(C)(C)C,-41.68472672,28.72019958,-0.28319,0.01881,-7.705996366,0.511846434,-3.597074966,8.2178428,0.787247251,1.270248957,13.40340862,3.59598651,1.714771822,1.868077553,13.42869794,14.3871548,-979.547357,-979.268962,-979.533354,7.575517703,-0.381041234,3.978279469,3.597238234,1.626346643,0.614875066,40.2
00004036_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CC[C@H]2C(F)(c1ccccc1)c1ccccc1,-127.5229797,-8.759134293,-0.2859,0.01582,-7.77973926,0.430484348,-3.674627456,8.210223608,0.822321509,1.21606937,13.22577323,3.522243616,1.799176856,1.932774366,13.51310297,14.45185161,-1422.950376,-1422.670832,-1422.941108,7.606783602,-0.252195255,3.929489428,3.677294173,1.720642425,0.581178277,35.7
00004037_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CC[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-134.7216339,-95.65413666,-0.29499,-0.00996,-8.027090886,-0.271025544,-4.149058215,7.756065342,1.109756256,0.901098772,12.19309786,3.27489199,1.88624859,1.982120138,13.6001747,14.50119738,-2747.337312,-2747.048807,-2747.354404,7.850624957,0.465097249,3.692763854,4.157861103,2.340768275,0.427210165,56.5
00004038_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CC[C@H]2C(O)(c1ccccc1)c1ccccc1,-128.015976,-7.009389877,-0.28503,0.01384,-7.756065342,0.376605776,-3.689729783,8.132671118,0.837000887,1.194741865,13.155848,3.545917534,1.806476346,1.92782411,13.52040246,14.44690136,-1398.925995,-1398.648414,-1398.919079,7.553367623,-0.188194042,3.870780833,3.682586791,1.75177129,0.570850776,55.1
00004039_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CC[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-152.477417,26.36307907,-0.28308,0.0178,-7.703003112,0.48436292,-3.609320096,8.187366032,0.7955667,1.256965632,13.35985737,3.598979764,1.880299786,2.001163843,13.5942259,14.52024109,-1807.6602,-1807.384159,-1807.649772,7.511462067,-0.283760479,3.897611273,3.613850794,1.675374562,0.596881451,54.2
00004040_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CC[C@H]2C(c1ccccc1)c1ccccc1,-127.3042679,-7.171189785,-0.28699,0.01502,-7.809399686,0.408715228,-3.700342229,8.218114914,0.83307016,1.200379089,13.17433044,3.49258319,1.799590954,1.931427862,13.51351707,14.45050511,-1323.701434,-1323.420827,-1323.693064,7.63570932,-0.227759418,3.931734369,3.703974951,1.744704646,0.573162915,32.7
00004041_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CC[C@H]2C1CCCCC1,-38.57885361,72.6633606,-0.28231,0.01997,-7.682050334,0.543411658,-3.569319338,8.225461992,0.77442705,1.291277209,13.47235269,3.619932542,1.746837961,1.899580753,13.46076408,14.418658,-1056.965753,-1056.687924,-1056.950223,7.560116051,-0.422593042,3.991354546,3.568761504,1.595455694,0.626780176,41.3
00004042_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CC[C@H]2COc1ccccc1,-46.08166504,-74.13191223,-0.28695,0.01619,-7.80831123,0.440552566,-3.683879332,8.248863796,0.822596134,1.215663384,13.22444215,3.493671646,1.733001356,1.899950395,13.44692747,14.41902764,-1167.859696,-1167.576779,-1167.847636,7.698567654,-0.328169484,4.013368569,3.685199085,1.69193186,0.591040351,29.3
00004043_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CC[C@H]2Cc1ccccc1,-49.7182045,-76.77901459,-0.28356,0.01986,-7.716064584,0.540418404,-3.58782309,8.256482988,0.779537398,1.282812092,13.44459862,3.585918292,1.722986555,1.893190973,13.43691267,14.41226822,-1092.646666,-1092.36708,-1092.631292,7.60792648,-0.418348064,4.013137272,3.594789208,1.610025845,0.621108042,35.2
00004044_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CC[C@H]2c1ccccc1,-34.42632675,-94.83348083,-0.28623,0.01667,-7.788719022,0.453614038,-3.667552492,8.24233306,0.815966862,1.225539966,13.25682391,3.513263854,1.699452644,1.879134706,13.41337876,14.39821195,-1053.327365,-1053.045467,-1053.315157,7.670839237,-0.332196771,4.001518004,3.669321233,1.682351335,0.594406162,28.2
00004045_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)COC[C@@H]2C(C)(C)C,-41.40649033,28.6815815,-0.28679,0.01509,-7.803957406,0.410620026,-3.69666869,8.214577432,0.831774946,1.202248282,13.18045885,3.49802547,1.724771924,1.859684878,13.43869804,14.37876212,-1054.763452,-1054.481865,-1054.753143,7.662376492,-0.280522323,3.971449407,3.690927085,1.715109693,0.583053087,50.9
00004046_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)COC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-142.4154053,-33.69808578,-0.28561,0.01671,-7.771847954,0.454702494,-3.65857273,8.226550448,0.813533844,1.229205161,13.26884076,3.530134922,1.806169366,2.205949379,13.52009548,14.72502663,-1498.162088,-1497.878807,-1498.150855,7.708472603,-0.305665656,4.00706913,3.701403474,1.709527242,0.584957043,65.7
00004047_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)COC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-131.1339264,-90.36728668,-0.29008,-0.0053,-7.893482912,-0.14422042,-4.018851666,7.749262492,1.042110054,0.959591548,12.38487465,3.408499964,1.891064047,1.992126279,13.60499016,14.51120352,-2822.56077,-2822.27789,-2822.574777,7.697560832,0.38115008,3.658205376,4.039355456,2.230108868,0.448408602,71.2
00004048_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)COC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-134.5878296,-23.38487816,-0.2905,0.01271,-7.9049117,0.345856894,-3.779527403,8.250768594,0.865666467,1.15517932,13.02613664,3.397071176,1.814691302,1.948157121,13.52861742,14.46723437,-1474.13913,-1473.853235,-1474.13114,7.779603203,-0.217419086,3.998511145,3.781092058,1.787747569,0.559363088,54.2
00004049_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)COC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-152.4139404,26.46522141,-0.28895,0.01233,-7.86273403,0.335516562,-3.763608734,8.198250592,0.863888615,1.157556637,13.03393101,3.439248846,1.887439277,1.987647439,13.60136539,14.50672469,-1882.879744,-1882.597697,-1882.874555,7.674893736,-0.141199955,3.908046845,3.766846891,1.815374285,0.550850592,70.8
00004050_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)COC[C@@H]2C(c1ccccc1)c1ccccc1,-135.1054382,-22.65590668,-0.28793,0.01526,-7.834978402,0.415245964,-3.709866219,8.250224366,0.834105035,1.198889778,13.16944752,3.467004474,1.807034453,1.949473171,13.52096057,14.46855042,-1398.911406,-1398.628006,-1398.900738,7.71171076,-0.290291215,4.001000988,3.710709772,1.720740267,0.581145231,35.6
00004051_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)COC[C@@H]2C1CCCCC1,-57.88924789,31.24967194,-0.28683,0.01628,-7.805045862,0.443001592,-3.681022135,8.248047454,0.821401916,1.217430811,13.2302369,3.496937014,1.755985486,1.904917674,13.4699116,14.42399492,-1132.189315,-1131.906984,-1132.178006,7.682621773,-0.307733723,3.995177748,3.687444025,1.701706945,0.587645248,42.1
00004052_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)COC[C@@H]2COc1ccccc1,-45.62678528,-73.77183533,-0.28901,0.01425,-7.864366714,0.38776245,-3.738302132,8.252129164,0.846745279,1.180992707,13.11076946,3.437616162,1.741792877,1.900393931,13.45571899,14.41947118,-1243.077257,-1242.792273,-1243.067152,7.754813618,-0.274971197,4.014892407,3.73992121,1.741891094,0.574088703,31.3
00004053_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)COC[C@@H]2Cc1ccccc1,-46.06464767,-74.0480423,-0.28737,0.01583,-7.819740018,0.430756462,-3.694491778,8.25049648,0.827178675,1.208928651,13.20236138,3.482242858,1.733154032,1.899170827,13.44708015,14.41824807,-1167.864811,-1167.581517,-1167.853144,7.708826352,-0.317475404,4.013150878,3.695675474,1.701657578,0.587662296,31.6
00004054_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)COC[C@@H]2c1ccccc1,-33.60043716,-94.36759949,-0.28786,0.01501,-7.833073604,0.408443114,-3.712315245,8.241516718,0.836089093,1.196044785,13.16011981,3.468909272,1.708800627,1.881076049,13.42272674,14.40015329,-1128.545487,-1128.261891,-1128.534885,7.717044194,-0.288495263,4.002769729,3.714274466,1.723286092,0.5802867,41.3
00004055_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)CO[C@H]1Cc3ccccc3[C@H]12,-58.41901016,-121.4939499,-0.2863,0.01676,-7.79062382,0.456063064,-3.667280378,8.246686884,0.815415061,1.226369304,13.25954301,3.511359056,1.716387582,1.890889502,13.4303137,14.40996675,-1166.658368,-1166.376286,-1166.645886,7.675846135,-0.339652695,4.007749415,3.66809672,1.678614623,0.595729351,34.5
00004056_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)C[C@@H]1CCc3ccccc3[C@@H]12,-52.36863708,-75.55775452,-0.2846,0.0185,-7.74436444,0.5034109,-3.62047677,8.24777534,0.794629552,1.258448038,13.36471764,3.557618436,1.732028798,1.906360351,13.44595491,14.4254376,-1130.760859,-1130.480506,-1130.746644,7.628797624,-0.386810051,4.007803838,3.620993787,1.635758202,0.611337298,36.5
00004057_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)OC[C@@H]2C(C)(C)C,-4.429363251,47.82536316,-0.285,0.01806,-7.755249,0.491437884,-3.631905558,8.246686884,0.799759841,1.250375361,13.33825024,3.546733876,1.698752531,1.88263559,13.41267865,14.40171284,-1015.443271,-1015.162142,-1015.429137,7.649913671,-0.384605928,4.017259799,3.632653871,1.642434745,0.608852195,32.6
00004058_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)OC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-111.7565079,-44.10707855,-0.28152,0.01948,-7.660553328,0.530078072,-3.565237628,8.1906314,0.775942581,1.288755153,13.46408378,3.641429548,1.783773336,1.908096275,13.49769945,14.42717352,-1458.843455,-1458.568328,-1458.830299,7.486590848,-0.357993178,3.922292013,3.564298835,1.619490102,0.617478303,58.6
00004059_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)OC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-129.1188965,-87.55731964,-0.28985,-0.02078,-7.88722429,-0.565452892,-4.226338591,7.321771398,1.219782544,0.819818258,11.92660827,3.414758586,1.880389646,1.978423062,13.59431576,14.49750031,-2783.230457,-2782.947456,-2783.258079,7.700853411,0.751633291,3.47461006,4.226243351,2.570235588,0.389069393,44.6
00004060_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)OC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-120.6011887,-36.67662811,-0.28711,0.01601,-7.812665054,0.435654514,-3.68850527,8.248319568,0.824717751,1.212536045,13.21418872,3.489317822,1.792990143,1.940996139,13.50691626,14.46007338,-1434.817438,-1434.534788,-1434.805925,7.69130221,-0.313284848,4.002293529,3.689008681,1.70012331,0.588192629,45.4
00004061_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)OC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-152.651001,26.1942997,-0.28762,0.01316,-7.826542868,0.358102024,-3.734220422,8.184644892,0.851863602,1.173896851,13.0875047,3.475440008,1.870056436,1.972304739,13.58398255,14.49138198,-1843.557324,-1843.277158,-1843.551646,7.623709092,-0.154506329,3.889107711,3.734601382,1.793116637,0.557688206,69.7
00004062_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)OC[C@@H]2C(c1ccccc1)c1ccccc1,-118.0430145,-39.31507111,-0.28336,0.01981,-7.710622304,0.539057834,-3.585782235,8.249680138,0.779292895,1.283214573,13.44591821,3.591360572,1.784300391,1.941598362,13.49822651,14.46067561,-1359.588405,-1359.309341,-1359.573367,7.59372213,-0.409205033,4.001463581,3.592258548,1.612450197,0.620174193,47.8
00004063_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)OC[C@@H]2C1CCCCC1,-31.8249073,62.69382477,-0.28483,0.01823,-7.750623062,0.496063822,-3.62727962,8.246686884,0.797723839,1.253566649,13.34871333,3.551359814,1.732129035,1.90532626,13.44605515,14.42440351,-1092.8717,-1092.590839,-1092.857485,7.642621015,-0.386810051,4.014715533,3.627905482,1.639181915,0.610060416,32.5
00004064_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)OC[C@@H]2COc1ccccc1,-32.42107391,-94.08973694,-0.28688,0.01624,-7.806406432,0.441913136,-3.682246648,8.248319568,0.821921378,1.216661382,13.22771422,3.495576444,1.716320208,1.886558199,13.43024632,14.40563545,-1203.757654,-1203.474583,-1203.745744,7.702758209,-0.324087774,4.013422992,3.689335218,1.695708922,0.589723854,33
00004065_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)OC[C@@H]2Cc1ccccc1,-33.4432106,-94.32979584,-0.28275,0.02029,-7.69402335,0.552119306,-3.570952022,8.246142656,0.773191714,1.293340296,13.47911682,3.607959526,1.705962216,1.879663341,13.41988833,14.39874059,-1128.538148,-1128.259345,-1128.522195,7.586619954,-0.434103464,4.010361709,3.576258245,1.594572256,0.62712743,31.2
00004066_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)OC[C@@H]2c1ccccc1,-32.27031708,-36.90938187,-0.28488,0.01824,-7.751983632,0.496335936,-3.627823848,8.248319568,0.797805284,1.253438677,13.34829375,3.549999244,1.680943455,1.871595695,13.39486957,14.39067294,-1089.219867,-1088.938945,-1089.205638,7.644280911,-0.387191011,4.015735961,3.62854495,1.639343147,0.610000415,29.7
00004067_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C,13.86644363,-4.464238167,-0.29106,0.01218,-7.920150084,0.331434852,-3.794357616,8.251584936,0.872386931,1.146280354,12.99696013,3.381832792,1.645976409,1.826832523,13.35990252,14.34590977,-953.830461,-953.543054,-953.822477,7.82074684,-0.217255818,4.019001329,3.801745511,1.798116964,0.556137348,32.9
00004068_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(C)(C)C,-23.71292686,56.24668121,-0.2911,0.01204,-7.92123854,0.327625256,-3.796806642,8.248863796,0.873801595,1.144424554,12.99087563,3.380744336,1.726780791,1.883506599,13.44070691,14.40258384,-1071.780075,-1071.493165,-1071.77241,7.807222774,-0.208575381,4.007899077,3.799323696,1.800801401,0.55530832,32.9
00004069_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-127.6529922,-9.050709724,-0.2927,0.00913,-7.96477678,0.248440082,-3.858168349,8.213216862,0.906189576,1.103521853,12.85677038,3.337206096,1.808326154,1.927211038,13.52225227,14.44628828,-1515.182581,-1514.896435,-1515.180117,7.786433264,-0.06704889,3.926741077,3.859692187,1.896894077,0.527177565,35.3
00004070_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-131.1642914,-90.47679138,-0.29891,-0.01557,-8.133759574,-0.423681498,-4.278720536,7.710078076,1.187241507,0.842288611,12.00028048,3.168223302,1.89599382,1.979619391,13.60991993,14.49869664,-2839.57271,-2839.281808,-2839.597204,7.915850683,0.666516032,3.624667326,4.291183357,2.5401303,0.393680592,71.5
00004071_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-131.8552856,-13.9010849,-0.29315,0.01015,-7.97702191,0.27619571,-3.8504131,8.25321762,0.898175822,1.113367757,12.88905155,3.324960966,1.815672794,1.942611751,13.52959891,14.461689,-1491.159892,-1490.871436,-1491.154631,7.849291598,-0.143159175,3.996225387,3.853066212,1.857517756,0.538352862,39.6
00004072_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-152.3047638,18.92783928,-0.2866,0.01651,-7.79878724,0.449260214,-3.674763513,8.248047454,0.818611129,1.221581242,13.24384467,3.503195636,1.886833211,2.011361132,13.60075933,14.53043838,-1899.890738,-1899.609089,-1899.879229,7.664063599,-0.313176003,3.988619801,3.675443798,1.693428778,0.590517896,49.3
00004073_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(c1ccccc1)c1ccccc1,-132.5827179,-15.68453407,-0.28901,0.01419,-7.864366714,0.386129766,-3.739118474,8.25049648,0.847282766,1.180243526,13.10831316,3.437616162,1.807450821,1.946915211,13.52137694,14.46599246,-1415.931331,-1415.646943,-1415.921892,7.738595623,-0.256848405,3.997722014,3.740873609,1.750263689,0.571342482,34.1
00004074_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C1CCCCC1,-57.88922119,19.16629791,-0.29054,0.01117,-7.906000156,0.303951338,-3.801024409,8.209951494,0.879894758,1.136499555,12.96489241,3.39598272,1.757856381,1.881638732,13.4717825,14.40071598,-1149.206532,-1148.921702,-1149.201011,7.750623062,-0.150234139,3.950428601,3.800194461,1.827836851,0.54709478,40.8
00004075_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2COc1ccccc1,-59.56779099,-81.47289276,-0.29231,0.01075,-7.954164334,0.29252255,-3.830820892,8.246686884,0.889762696,1.123895174,12.92356717,3.347818542,1.74283435,1.881979443,13.45676047,14.40105669,-1260.088832,-1259.800996,-1260.082869,7.83242053,-0.162261578,3.997341054,3.835079476,1.839702241,0.543566224,33.1
00004076_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2Cc1ccccc1,-48.95310974,-78.06017303,-0.2907,0.0126,-7.91035398,0.34286364,-3.78374517,8.25321762,0.867342179,1.152947503,13.01881932,3.391628896,1.734608772,1.890355503,13.44853489,14.40943275,-1184.877778,-1184.591273,-1184.869537,7.796202157,-0.224249147,4.010225652,3.785976505,1.78713361,0.559555253,27.2
00004077_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2c1ccccc1,-51.45998001,-114.8560486,-0.29258,0.00939,-7.961511412,0.255515046,-3.852998183,8.217026458,0.903343507,1.106998602,12.86816939,3.340471464,1.710500312,1.849313147,13.42442643,14.36839039,-1145.558419,-1145.271361,-1145.5547,7.811250061,-0.101199197,3.956224629,3.855025432,1.878207442,0.532422552,35.5
00004078_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C,-4.573112011,-34.4420929,-0.28879,0.01447,-7.858380206,0.393748958,-3.732315624,8.252129164,0.844035499,1.18478429,13.1232007,3.44360267,1.664357405,1.848567115,13.37828352,14.36764436,-1198.701556,-1198.416473,-1198.690946,7.757507546,-0.288712954,4.02311025,3.734397296,1.733201714,0.576966888,28.9
00004079_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(C)(C)C,-22.50503349,65.24461365,-0.28942,0.01374,-7.875523388,0.373884636,-3.750819376,8.249408024,0.852706397,1.172736599,13.08370065,3.426459488,1.741996642,1.898877433,13.45592276,14.41795468,-1316.653596,-1316.368331,-1316.644152,7.762460021,-0.256984462,4.009722241,3.75273778,1.75611177,0.569439837,36.9
00004080_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-123.7258072,-18.06511116,-0.28961,0.01312,-7.880693554,0.357013568,-3.761839993,8.237707122,0.858942903,1.164221739,13.05578348,3.421289322,1.821024997,1.954627171,13.53495111,14.47370442,-1760.054774,-1759.770735,-1760.047382,7.729098845,-0.201146669,3.965122757,3.763976088,1.786516693,0.559748478,31.4
00004081_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-131.4615326,-91.73052216,-0.29394,-0.01907,-7.998518916,-0.518921398,-4.258720157,7.479597518,1.212411318,0.824802594,11.94295012,3.30346396,1.906884458,1.997822133,13.62081057,14.51689938,-3084.439533,-3084.15248,-3084.465556,7.811114004,0.708122262,3.551495871,4.259618133,2.5544654,0.391471343,47.8
00004082_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-130.6843262,-22.62622643,-0.28458,0.01845,-7.743820212,0.50205033,-3.620884941,8.245870542,0.794992335,1.257873763,13.3628348,3.558162664,1.825799418,1.97128246,13.53972553,14.49035971,-1736.024481,-1735.744587,-1736.010742,7.616307592,-0.373857425,3.995082508,3.621225084,1.641176506,0.609318983,52.6
00004083_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-151.3288727,18.69238281,-0.28531,0.01775,-7.763684534,0.48300235,-3.640341092,8.246686884,0.803479231,1.244587242,13.31927308,3.538298342,1.897597232,2.022364117,13.61152335,14.54144136,-2144.763796,-2144.483499,-2144.751065,7.627273786,-0.346428333,3.98685106,3.640422726,1.662048247,0.601667251,48.8
00004084_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(c1ccccc1)c1ccccc1,-127.2664108,-9.042766571,-0.28686,0.01517,-7.805862204,0.412796938,-3.696532633,8.218659142,0.831300658,1.202934209,13.18270776,3.496120672,1.819744806,1.954297349,13.53367092,14.47337459,-1660.80395,-1660.523289,-1660.795268,7.637178735,-0.236249375,3.936714055,3.70046468,1.73919653,0.574978148,37.3
00004085_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C1CCCCC1,-58.21173477,18.84705734,-0.29054,0.01224,-7.906000156,0.333067536,-3.78646631,8.239067692,0.870081886,1.149317111,13.00691657,3.39598272,1.772448679,1.911439746,13.48637479,14.43051699,-1394.076746,-1393.79125,-1394.069965,7.768745854,-0.184520503,3.976633179,3.792112675,1.808077071,0.553073769,38.4
00004086_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2COc1ccccc1,-65.12995148,-74.64923096,-0.2872,0.01504,-7.81511408,0.409259456,-3.702927312,8.224373536,0.833599703,1.19961655,13.17183034,3.486868796,1.756524363,1.89845754,13.47045048,14.41753479,-1504.96389,-1504.682182,-1504.954606,7.665669071,-0.252630638,3.959149854,3.706519217,1.735004383,0.57636742,37.2
00004087_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2Cc1ccccc1,-51.9016037,-81.80458832,-0.29042,0.01282,-7.902734788,0.348850148,-3.77694232,8.251584936,0.864397167,1.15687561,13.03169817,3.399248088,1.750207912,1.90198238,13.46413403,14.42105963,-1429.74851,-1429.462339,-1429.74008,7.787113549,-0.229392102,4.008252826,3.778860724,1.78129836,0.561388267,42.9
00004088_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2c1ccccc1,-59.84014893,-95.76687622,-0.28548,0.01803,-7.768310472,0.490621542,-3.638844465,8.258932014,0.801628408,1.247460781,13.32869438,3.533672404,1.723733759,1.889185915,13.43765987,14.40826316,-1390.430955,-1390.149613,-1390.417629,7.655709699,-0.362619116,4.009164408,3.646545291,1.658362094,0.603004618,39.4
00004089_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C,-3.818840981,45.70291519,-0.2849,0.01774,-7.75252786,0.482730236,-3.634898812,8.235258096,0.802190364,1.246586902,13.32582924,3.549455016,1.698939502,1.882973565,13.41286562,14.40205081,-1015.456067,-1015.17531,-1015.442568,7.63979103,-0.367326689,4.003558859,3.636232171,1.65130386,0.605582064,34.5
00004090_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(C)(C)C,-58.77029419,33.21314621,-0.28734,0.01565,-7.818923676,0.42585841,-3.696532633,8.244782086,0.828666747,1.206757727,13.19524369,3.4830592,1.771632785,1.925543991,13.4855589,14.44462124,-1133.407075,-1133.124138,-1133.395912,7.699111882,-0.303760858,4.00143637,3.697675512,1.708487019,0.585313198,32.8
00004091_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-129.7385101,2.375965834,-0.28719,0.01621,-7.814841966,0.441096794,-3.686872586,8.25593876,0.823227368,1.214731239,13.22138598,3.48714091,1.845265499,1.969867847,13.55919161,14.48894509,-1576.810546,-1576.528265,-1576.799698,7.681261203,-0.295189267,3.988225235,3.693035968,1.709847596,0.584847446,51
00004092_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-137.9197235,-87.85365295,-0.29899,-0.00746,-8.135936486,-0.202997044,-4.169466765,7.932939442,1.095713211,0.91264757,12.23096222,3.16604639,1.924071073,1.989125567,13.63799719,14.50820281,-2901.204295,-2900.913594,-2901.213206,7.910381191,0.242480785,3.833950203,4.076430988,2.167123818,0.461441101,69.4
00004093_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-127.597229,2.341693878,-0.28779,0.01481,-7.831168806,0.403000834,-3.714083986,8.23416964,0.837632722,1.193840658,13.15289327,3.47081407,1.85216803,1.982190006,13.56609415,14.50126725,-1552.784352,-1552.502316,-1552.775391,7.67459441,-0.243841355,3.959217883,3.715376527,1.743276469,0.573632478,43.7
00004094_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-142.1311798,50.53379059,-0.28413,0.01812,-7.731575082,0.493070568,-3.619252257,8.22464565,0.796325304,1.255768208,13.35593144,3.570407794,1.918638699,2.01681556,13.63256481,14.53589281,-1961.52373,-1961.246307,-1961.511795,7.549068222,-0.324768059,3.936918141,3.612150082,1.657086552,0.60346878,68
00004095_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(c1ccccc1)c1ccccc1,-141.5526886,19.81415176,-0.28819,0.01324,-7.842053366,0.360278936,-3.740887215,8.202332302,0.853064509,1.17224429,13.08208654,3.45992951,1.845864658,1.958828484,13.55979077,14.47790573,-1477.555504,-1477.274194,-1477.549421,7.654838934,-0.165526946,3.91018294,3.744655994,1.79306809,0.557703305,48.7
00004096_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C1CCCCC1,-69.43330383,26.27001381,-0.28295,0.0196,-7.69946563,0.53334344,-3.583061095,8.23280907,0.779705123,1.282536142,13.44369388,3.602517246,1.798224708,1.933016818,13.51215082,14.45209406,-1210.833257,-1210.555077,-1210.818493,7.569667252,-0.40174911,3.985708181,3.583959071,1.611352618,0.620596627,42.3
00004097_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2COc1ccccc1,-65.23054504,-32.07437897,-0.29085,0.01245,-7.91443569,0.33878193,-3.78782688,8.25321762,0.869214477,1.150464041,13.01067694,3.387547186,1.787348565,1.927537222,13.50127468,14.44661447,-1321.726127,-1321.439624,-1321.718182,7.796147734,-0.216194573,4.006171154,3.789976581,1.792724516,0.557810189,30
00004098_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2Cc1ccccc1,-66.17904663,-30.36822701,-0.2855,0.01792,-7.7688547,0.487628288,-3.640613206,8.256482988,0.802645905,1.245879402,13.32350961,3.533128176,1.777725514,1.925794339,13.49165163,14.44487158,-1246.504342,-1246.223143,-1246.491201,7.651818469,-0.357585007,4.004701738,3.647116731,1.660730476,0.602144667,34.9
00004099_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2c1ccccc1,-67.63412476,-51.6954689,-0.28837,0.0146,-7.846951418,0.39728644,-3.724832489,8.244237858,0.841459048,1.188411965,13.13509454,3.455031458,1.757126232,1.912179159,13.47105235,14.4312564,-1207.184206,-1206.900431,-1207.174327,7.721915035,-0.268821421,3.995368228,3.726546807,1.737906285,0.57540502,28.1
00004100_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C,-67.09091949,-51.67920303,-0.28389,0.01952,-7.725044346,0.531166528,-3.596938909,8.256210874,0.783529498,1.276276137,13.42316957,3.57693853,1.747107667,1.908292941,13.46103378,14.42737019,-1131.965608,-1131.685932,-1131.950798,7.610375506,-0.403000834,4.00668817,3.603687336,1.620610572,0.617051386,34.7
00004101_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(C)(C)C,-105.6772156,3.429892063,-0.28262,0.01966,-7.690485868,0.534976124,-3.577754872,8.225461992,0.778091853,1.28519531,13.45241233,3.611497008,1.81166297,1.942306026,13.52558909,14.46138327,-1249.91576,-1249.638474,-1249.901484,7.54534026,-0.388469946,3.966905103,3.578435157,1.614003592,0.619577308,38.9
00004102_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-134.6435852,14.01840782,-0.28633,0.01531,-7.791440162,0.416606534,-3.687416814,8.208046696,0.828275183,1.207328217,13.19711413,3.510542714,1.88078359,1.992656203,13.5947097,14.51173345,-1693.320921,-1693.041659,-1693.312794,7.599109987,-0.221147048,3.910128517,3.688981469,1.740170972,0.574656178,35.3
00004103_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-140.240799,-89.24794769,-0.29412,-0.00787,-8.003416968,-0.214153718,-4.108785343,7.78926325,1.083678677,0.922782759,12.26419186,3.298565908,1.955493683,2.045628412,13.6694198,14.56470566,-3017.709709,-3017.420793,-3017.705984,7.861808842,-0.101362465,3.981585654,3.880223189,1.890720595,0.528898877,53.1
00004104_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-134.1979675,13.49339867,-0.28829,0.0126,-7.844774506,0.34286364,-3.750955433,8.187638146,0.859201787,1.163870949,13.05463337,3.45720837,1.887468756,2.000560375,13.60139487,14.51963762,-1669.296037,-1669.014874,-1669.290708,7.650838858,-0.145009551,3.897924204,3.752914654,1.806649855,0.553510686,55.5
00004105_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-140.1645203,52.66446304,-0.28282,0.01819,-7.695928148,0.494975366,-3.600476391,8.190903514,0.791330909,1.263693847,13.38191677,3.606054728,1.948853525,2.055964533,13.66277964,14.57504178,-2078.030106,-2077.755064,-2078.019929,7.484277879,-0.276930418,3.880604148,3.603673731,1.673252909,0.597638286,53.9
00004106_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-134.1563873,13.56964207,-0.28414,0.01669,-7.731847196,0.454158266,-3.638844465,8.186005462,0.808769864,1.236445675,13.29257981,3.57013568,1.880498284,1.998075171,13.5944244,14.51715242,-1594.066916,-1593.78964,-1594.057477,7.545068146,-0.256848405,3.900958275,3.644109871,1.702086489,0.587514211,47.7
00004107_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C1CCCCC1,-105.7926102,20.04414368,-0.28328,0.01894,-7.708445392,0.515383916,-3.596530738,8.223829308,0.786436152,1.271559042,13.40770391,3.593537484,1.83805823,1.963211967,13.55198434,14.48228921,-1327.337249,-1327.059313,-1327.323519,7.56302767,-0.373612522,3.968320096,3.594707574,1.628135109,0.614199641,45
00004108_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2COc1ccccc1,-141.9235535,-21.13191795,-0.28687,0.0163,-7.806134318,0.44354582,-3.681294249,8.249680138,0.821360775,1.217491789,13.23043683,3.495848558,1.826526237,1.966358912,13.54045235,14.48543616,-1438.230593,-1437.948401,-1438.219006,7.678839389,-0.315298492,3.99706894,3.681770448,1.695671733,0.589736787,30.7
00004109_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2Cc1ccccc1,-141.9153442,-21.15211487,-0.28645,0.01664,-7.79470553,0.452797696,-3.670953917,8.247503226,0.81696862,1.224037222,13.25189695,3.507277346,1.819894402,1.962296753,13.53382052,14.481374,-1363.012966,-1362.731278,-1363.001103,7.665124843,-0.322808838,3.993966841,3.671158003,1.687219952,0.592690952,42.4
00004110_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2c1ccccc1,-133.5872192,-17.83543777,-0.28653,0.01478,-7.796882442,0.402184492,-3.697348975,8.199066934,0.833655192,1.199536702,13.17156855,3.505100434,1.79993672,1.940672666,13.51386283,14.45974991,-1323.698481,-1323.418585,-1323.690405,7.616362014,-0.219759266,3.91806064,3.698301374,1.745434069,0.572923388,38.4
00004111_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C,15.43621826,-3.680439234,-0.28861,0.01457,-7.853482154,0.396470098,-3.728506028,8.249952252,0.842535616,1.186893446,13.13011586,3.448500722,1.635076795,1.830054824,13.34900291,14.34913207,-1321.20384,-1320.91905,-1321.19324,7.749534606,-0.28844084,4.018987723,3.730546883,1.731403653,0.577566068,29
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00004113_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-141.9684448,-34.02251053,-0.28543,0.01767,-7.766949902,0.480825438,-3.643062232,8.24777534,0.804574681,1.242892703,13.31371729,3.535032974,1.798964534,1.939521509,13.51289065,14.45859875,-1882.552678,-1882.272198,-1882.540488,7.632253472,-0.331706966,3.981980219,3.650273253,1.673099072,0.597693237,61.3
00004114_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-139.625061,-99.28129578,-0.29127,-0.01909,-7.925864478,-0.519465626,-4.222665052,7.406398852,1.203749656,0.830737517,11.9624086,3.376118398,1.893102211,1.997282581,13.60702833,14.51635983,-3206.93907,-3206.652631,-3206.965883,7.794406205,0.729619268,3.532393468,4.262012736,2.571167783,0.388928333,59.8
00004115_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-132.6289368,-22.69484138,-0.29062,0.01267,-7.908177068,0.344768438,-3.781704315,8.252945506,0.866435354,1.154154196,13.02277563,3.393805808,1.808016384,1.943486412,13.5219425,14.46256366,-1858.532898,-1858.247021,-1858.525099,7.779113398,-0.212221709,3.995667553,3.783445845,1.791247929,0.55827001,42.9
00004116_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-156.4571075,18.27322578,-0.28557,0.01752,-7.770759498,0.476743728,-3.647007885,8.247503226,0.806345032,1.2401639,13.30477053,3.531223378,1.880821785,2.009292398,13.5947479,14.52836964,-2267.259916,-2266.979396,-2267.247464,7.633341928,-0.338836353,3.98608914,3.647252788,1.66860956,0.599301373,59.8
00004117_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(c1ccccc1)c1ccccc1,-133.360733,-17.47698402,-0.29218,0.01002,-7.950626852,0.272658228,-3.838984312,8.22328508,0.896101765,1.115944683,12.89750037,3.351356024,1.801517654,1.927566229,13.51544377,14.44664348,-1783.30839,-1783.022721,-1783.305105,7.773453427,-0.089389449,3.931421438,3.842031989,1.877337502,0.532669272,38.5
00004118_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C1CCCCC1,-38.55421829,72.47657013,-0.28504,0.01742,-7.756337456,0.474022588,-3.641157434,8.230360044,0.805434233,1.241566299,13.30936849,3.54564542,1.747777557,1.900532601,13.46170367,14.41960985,-1516.572063,-1516.291527,-1516.559286,7.63377731,-0.347680058,3.990728684,3.643048626,1.662829566,0.601384544,43
00004119_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2COc1ccccc1,-46.1845665,-76.02872467,-0.28802,0.01441,-7.837427428,0.392116274,-3.722655577,8.229543702,0.841976484,1.187681626,13.13270002,3.464555448,1.733083802,1.887094455,13.44700992,14.4061717,-1627.469189,-1627.185591,-1627.459366,7.717098617,-0.267297582,3.9921981,3.724900518,1.737749921,0.575456795,40.8
00004120_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2Cc1ccccc1,-47.9014473,-76.28960419,-0.28538,0.01696,-7.765589332,0.461505344,-3.652041994,8.227094676,0.810578415,1.233686934,13.28353489,3.536393544,1.723911608,1.885495243,13.43783772,14.40457249,-1552.254305,-1551.973398,-1552.241938,7.64387274,-0.336523384,3.990198062,3.653674678,1.67276642,0.597812096,38.6
00004121_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2c1ccccc1,-35.63838577,-96.1907959,-0.28939,0.01367,-7.874707046,0.371979838,-3.751363604,8.246686884,0.853235311,1.172009629,13.08131718,3.42727583,1.700754722,1.870417803,13.41468084,14.38949505,-1512.93349,-1512.648464,-1512.924335,7.755956496,-0.249120367,4.002538432,3.753418065,1.759901549,0.568213603,32.1
00004122_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](F)C[C@H]2C,15.43026161,-3.682065248,-0.28857,0.01467,-7.852393698,0.399191238,-3.72660123,8.251584936,0.84150844,1.188342211,13.13486584,3.449589178,1.635051277,1.830304235,13.34897739,14.34938148,-960.846425,-960.561444,-960.835509,7.754731983,-0.297039642,4.025885813,3.72884617,1.726861418,0.579085264,29
00004123_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(C)(C)C,-23.25492859,55.69791794,-0.2854,0.01808,-7.76613356,0.491982112,-3.637075724,8.258115672,0.800928465,1.248550955,13.33226867,3.535849316,1.715452121,1.883944446,13.42937824,14.40302169,-1078.796196,-1078.514638,-1078.78252,7.661587361,-0.372143106,4.016865234,3.644722127,1.653528139,0.604767452,41.3
00004124_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-142.0798798,-32.1307869,-0.28426,0.01829,-7.735112564,0.497696506,-3.618708029,8.23280907,0.795296459,1.257392748,13.36125773,3.566870312,1.798705493,1.938751356,13.51263161,14.4578286,-1522.196253,-1521.916909,-1522.182968,7.601341322,-0.361503449,3.981422385,3.619918936,1.64561956,0.607673866,41.2
00004125_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-134.401062,-96.20916748,-0.2922,-0.01275,-7.95117108,-0.34694535,-4.149058215,7.60422573,1.13191564,0.883458064,12.13526032,3.350811796,1.888240112,1.99547407,13.60216623,14.51455132,-2846.587786,-2846.30057,-2846.607669,7.815549462,0.541044266,3.637252598,4.178296864,2.399910951,0.416682127,64.9
00004126_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-132.4853973,-22.68755722,-0.29083,0.01247,-7.913891462,0.339326158,-3.787282652,8.25321762,0.868964721,1.150794706,13.01176107,3.388091414,1.808096575,1.943019544,13.52202269,14.46209679,-1498.17556,-1497.889309,-1498.167808,7.789290461,-0.210942773,4.000116617,3.789173844,1.79467748,0.557203181,42.9
00004127_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-156.458374,18.26434517,-0.28554,0.01756,-7.769943156,0.477832184,-3.646055486,8.24777534,0.805897352,1.240852818,13.30702924,3.53203972,1.880813865,2.009195264,13.59473998,14.52827251,-1906.902278,-1906.621622,-1906.889632,7.637042678,-0.344115364,3.990579021,3.646463657,1.666011014,0.600236128,60.1
00004128_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(c1ccccc1)c1ccccc1,-127.5115356,-8.342327118,-0.29213,0.00983,-7.949266282,0.267488062,-3.84088911,8.216754344,0.897704163,1.113952727,12.89096946,3.352716594,1.801459869,1.923815934,13.51538598,14.44289318,-1422.953685,-1422.667959,-1422.950577,7.775004476,-0.084573031,3.929788754,3.845215723,1.881231394,0.531566719,35.5
00004129_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](F)C[C@H]2C1CCCCC1,-38.47968292,72.22653198,-0.28684,0.01629,-7.805317976,0.443273706,-3.681022135,8.248591682,0.821347721,1.21751114,13.23050027,3.4966649,1.748730628,1.911410269,13.46265674,14.43048751,-1156.215249,-1155.932463,-1156.203117,7.69500296,-0.330128705,4.012565833,3.682437128,1.689734669,0.591808891,42.4
00004130_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](F)C[C@H]2COc1ccccc1,-46.50891495,-74.96994781,-0.28694,0.01665,-7.808039116,0.45306981,-3.677484653,8.261108926,0.818527724,1.221705717,13.24425278,3.49394376,1.732468264,1.892416087,13.44639438,14.41149333,-1267.108645,-1266.825581,-1267.096458,7.70256773,-0.331625332,4.017096531,3.685471199,1.690611348,0.591502004,37.1
00004131_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](F)C[C@H]2Cc1ccccc1,-47.95177078,-76.27636719,-0.28556,0.0171,-7.770487384,0.46531494,-3.652586222,8.235802324,0.809962745,1.234624687,13.28660944,3.531495492,1.724012848,1.885669157,13.43793896,14.4047464,-1191.896721,-1191.615426,-1191.884135,7.654430763,-0.34248268,3.998456722,3.655974041,1.671413138,0.598296123,38.6
00004132_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](F)C[C@H]2c1ccccc1,-35.56391907,-96.13430023,-0.28935,0.01375,-7.87361859,0.37415675,-3.74973092,8.24777534,0.852380272,1.173185294,13.08517176,3.428364286,1.700741431,1.870623775,13.41466755,14.38970102,-1152.575995,-1152.290787,-1152.566566,7.760908971,-0.256576291,4.008742631,3.75216634,1.756006003,0.569474135,32
00004133_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C,-50.1814537,-76.58905792,-0.28376,0.01797,-7.721506864,0.488988858,-3.616259003,8.210495722,0.796378783,1.25568388,13.35565497,3.580476012,1.723555749,1.88528159,13.43748186,14.40435884,-1092.647767,-1092.368973,-1092.634933,7.586375052,-0.349231108,3.96780308,3.618571972,1.650039437,0.606046121,35.5
00004134_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(C)(C)C,-62.02531052,16.73467636,-0.28367,0.01841,-7.719057838,0.500961874,-3.609047982,8.220019712,0.792286867,1.262169097,13.37691766,3.582925038,1.791498799,1.921653615,13.50542491,14.44073086,-1210.597727,-1210.319668,-1210.584806,7.566374673,-0.351598499,3.958986586,3.607388087,1.643507565,0.608454759,40
00004135_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-131.9931946,6.008359432,-0.28617,0.01646,-7.787086338,0.447899644,-3.669593347,8.234985982,0.817604023,1.223085959,13.2487781,3.514896538,1.863597085,1.994399567,13.5775232,14.51347681,-1654.000848,-1653.720688,-1653.99047,7.623545824,-0.282399909,3.952972867,3.670572957,1.704173832,0.586794599,31.2
00004136_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-139.4976349,-89.61503601,-0.2917,-0.01438,-7.93756538,-0.391299932,-4.164432656,7.546265448,1.149078274,0.870262734,12.09199758,3.364417496,1.943233446,2.028863722,13.65715956,14.54794097,-2978.385803,-2978.100787,-2978.408343,7.755684382,0.613344956,3.571169713,4.184514669,2.451600515,0.407896798,52.8
00004137_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-133.9315491,12.69785976,-0.28724,0.01517,-7.816202536,0.412796938,-3.701702799,8.228999474,0.832580173,1.201085532,13.17664661,3.48578034,1.869334134,1.982452621,13.58326025,14.50152987,-1629.967102,-1629.686317,-1629.958747,7.640552949,-0.227351247,3.933952098,3.706600851,1.746194352,0.57267394,63.2
00004138_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-140.9616699,51.63483047,-0.28344,0.01749,-7.712799216,0.475927386,-3.618435915,8.188726602,0.799457541,1.250848167,13.3398004,3.58918366,1.934105187,2.041988485,13.6480313,14.56106573,-2038.711515,-2038.435755,-2038.701986,7.503815664,-0.259297431,3.881556547,3.622259117,1.690141693,0.59166637,54.3
00004139_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-131.6276703,6.080164433,-0.28534,0.01735,-7.764500876,0.47211779,-3.646191543,8.236618666,0.807049185,1.239081853,13.30122289,3.537482,1.863398953,1.995858642,13.57732507,14.51493589,-1554.744574,-1554.464561,-1554.732567,7.619545748,-0.32672728,3.973136514,3.646409234,1.673275038,0.597630382,48.3
00004140_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C1CCCCC1,-95.78844452,12.41017723,-0.28576,0.01693,-7.775929664,0.460689002,-3.657620331,8.236618666,0.812116417,1.231350553,13.27587473,3.526053212,1.819780678,1.963318979,13.53370679,14.48239622,-1288.017141,-1287.736302,-1288.005195,7.642022365,-0.325067384,3.983544875,3.65847749,1.679968215,0.595249357,37
00004141_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2COc1ccccc1,-134.0211182,-18.70145607,-0.28371,0.0179,-7.720146294,0.48708406,-3.616531117,8.207230354,0.796815537,1.254995609,13.35339837,3.581836582,1.805554928,1.944145063,13.51948104,14.46322231,-1398.912438,-1398.634415,-1398.900259,7.565395062,-0.331407641,3.948401351,3.616993711,1.656701325,0.603609102,43.8
00004142_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2Cc1ccccc1,-139.3095551,-24.55793571,-0.28419,0.01758,-7.733207766,0.478376412,-3.627415677,8.211584178,0.801194033,1.248137104,13.3309118,3.56877511,1.798855364,1.937117992,13.51278148,14.45619524,-1323.698416,-1323.419748,-1323.686458,7.582946415,-0.325393921,3.954170168,3.628776247,1.665079712,0.600571848,35.6
00004143_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2c1ccccc1,-118.2244568,-40.5644455,-0.28475,0.01671,-7.74844615,0.454702494,-3.646871828,8.203148644,0.810644468,1.233586412,13.28320531,3.553536726,1.77770916,1.902079139,13.49163528,14.42115638,-1284.375407,-1284.097159,-1284.364747,7.571517627,-0.290073524,3.930795576,3.640722052,1.686027269,0.593110217,41.3
00004144_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2C=CC=CC2=N1,51.98510742,-70.12394714,-0.28734,0.00548,-7.818923676,0.149118472,-3.834902602,7.968042148,0.922841376,1.083609844,12.79148606,3.4830592,1.600367789,1.802815796,13.3142939,14.32189304,-859.158634,-858.875108,-859.156163,7.715139396,-0.067239369,3.891189383,3.823950014,1.878936267,0.53221603,26.5
00004145_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2CCCC2=N1,46.73678207,-19.08638382,-0.28489,0.0181,-7.752255746,0.49252634,-3.629864703,8.244782086,0.799045846,1.251492645,13.34191341,3.54972713,1.601798342,1.82254189,13.31572446,14.34161914,-822.27539,-821.993984,-822.260885,7.657451228,-0.394701357,4.026076293,3.631374936,1.637684307,0.610618296,31.6
00004146_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2CCOC2=N1,75.40931702,-48.62100601,-0.28526,0.01784,-7.762323964,0.485451376,-3.638436294,8.24777534,0.80253269,1.24605516,13.32408585,3.539658912,1.579644832,1.807609259,13.29357095,14.3266865,-858.167877,-857.885916,-858.153462,7.672553555,-0.392252331,4.032402943,3.640150612,1.64302733,0.608632603,25.3
00004147_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2CCOCC2=N1,45.75514984,-19.47921753,-0.28721,0.01584,-7.815386194,0.431028576,-3.692178809,8.24641477,0.826552189,1.20984496,13.20536562,3.486596682,1.613778502,1.821603208,13.32770462,14.34068045,-897.494435,-897.210704,-897.482213,7.720717733,-0.332577731,4.026647732,3.694070001,1.69448063,0.590151331,32.5
00004148_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2CC[C@@H](C#N)C2=N1,48.17416,-18.97138977,-0.28782,0.0157,-7.831985148,0.42721898,-3.702383084,8.259204128,0.829840278,1.205051172,13.18964852,3.469997728,1.613374152,1.810714729,13.32730027,14.32979197,-914.505249,-914.22078,-914.493464,7.740799747,-0.320686349,4.030743048,3.710056699,1.707442095,0.585671399,33.7
00004149_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2CC[C@@H](C(F)(F)F)C2=N1,11.67750168,-48.25165176,-0.28582,0.01689,-7.777562348,0.459600546,-3.658980901,8.237162894,0.812667019,1.230516283,13.27313946,3.524420528,1.633264895,1.827060281,13.34719101,14.34613753,-1159.378904,-1159.096703,-1159.365986,7.679084291,-0.351516865,4.015300578,3.663783713,1.671520081,0.598257844,34.9
00004150_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2CC[C@@H](CCO)C2=N1,14.8954792,19.44355392,-0.28369,0.01943,-7.719602066,0.528717502,-3.595442282,8.248319568,0.783626598,1.276117991,13.42265107,3.58238081,1.670803004,1.856124723,13.38472912,14.37520197,-976.128255,-975.848322,-976.11295,7.617368836,-0.416470477,4.016919657,3.60044918,1.613578986,0.619740346,30
00004151_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2CC[C@@H](Cc3ccccc3)C2=N1,-89.97385406,-67.11291504,-0.28626,0.01504,-7.789535364,0.409259456,-3.690137954,8.19879482,0.830434132,1.204189425,13.18682316,3.512447512,1.724856013,1.888307877,13.43878213,14.40738512,-1092.646742,-1092.366391,-1092.637747,7.628743201,-0.244766543,3.936754872,3.691988329,1.731220036,0.577627326,32.6
00004152_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2CC[C@@H](Cl)C2=N1,47.63893127,-18.91512489,-0.28681,0.01623,-7.804501634,0.441641022,-3.681430306,8.246142656,0.821773868,1.216879775,13.22843025,3.497481242,1.60219393,1.804687699,13.31612005,14.32376494,-1281.877847,-1281.594621,-1281.86558,7.706975976,-0.333802244,4.02038911,3.686586866,1.690249669,0.591628573,30.1
00004153_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2CC[C@@H](F)C2=N1,47.41890717,-18.92017174,-0.28834,0.01492,-7.846135076,0.405994088,-3.720070494,8.252129164,0.838506294,1.192596892,13.14881541,3.4558478,1.6036189,1.811596907,13.31754501,14.33067415,-921.522519,-921.237612,-921.511205,7.75271834,-0.30786978,4.03029406,3.72242428,1.719036169,0.581721326,25.6
00004154_LB-C,C[C@H](c1cccc2ccccc12)N1[C]N2CC[C@@H](c3ccccc3)C2=N1,-34.42388916,-94.8611908,-0.28523,0.01792,-7.761507622,0.487628288,-3.636939667,8.24913591,0.801740345,1.247286614,13.32812335,3.540475254,1.698840963,1.882583079,13.41276708,14.40166032,-1053.324605,-1053.043485,-1053.310866,7.649668768,-0.373857425,4.011763096,3.637905672,1.649444067,0.606264874,25.5
00004155_LB-C,C[C@H](c1cccc2ccccc12)N1[C]OC(C#N)=N1,86.56743622,-42.91045761,-0.30384,-0.01784,-8.267911776,-0.485451376,-4.376681576,7.7824604,1.230673889,0.812562945,11.90282071,3.0340711,1.537267047,1.710262422,13.25119316,14.22933967,-817.6166,-817.315645,-817.632481,8.189406887,0.432144243,3.878631322,4.310775565,2.395533944,0.417443469,29.8
00004156_LB-C,C[C@H](c1cccc2ccccc12)N1[C]OC(C(F)(F)F)=N1,85.8138504,-42.53584671,-0.30114,0.00215,-8.194440996,0.05850451,-4.067968243,8.252945506,1.0025733,0.997433305,12.50894416,3.10754188,1.554747126,1.734975707,13.26867324,14.25405295,-1062.483946,-1062.185412,-1062.484774,8.123528088,0.022531039,4.050498524,4.073029563,2.047842966,0.488318693,29.7
00004157_LB-C,C[C@H](c1cccc2ccccc12)N1[C]OC(CCO)=N1,74.01992798,-48.64568329,-0.29325,0.01033,-7.97974305,0.281093762,-3.849324644,8.260836812,0.896840148,1.115025908,12.89448804,3.322239826,1.594947597,1.783175954,13.30887371,14.3022532,-879.255435,-878.964955,-879.248485,7.904367472,-0.18911923,4.046743351,3.857624121,1.838671565,0.543870922,31.5
00004158_LB-C,C[C@H](c1cccc2ccccc12)N1[C]OC(Cc2ccccc2)=N1,-22.85985947,-44.78349686,-0.29399,0.00902,-7.999879486,0.245446828,-3.877216329,8.245326314,0.911595605,1.096977645,12.83531427,3.30210339,1.657723627,1.827430124,13.37164974,14.34650737,-995.766793,-995.476601,-995.76183,7.896530589,-0.135050178,4.015790384,3.880740205,1.875115868,0.533300377,29.4
00004159_LB-C,C[C@H](c1cccc2ccccc12)N1[C]OC(Cl)=N1,86.93438721,-42.8625946,-0.29776,0.00556,-8.102466464,0.151295384,-3.97558554,8.253761848,0.957459197,1.04443093,12.66303248,3.199516412,1.514138966,1.721383193,13.22806508,14.24046044,-1184.994914,-1184.699918,-1184.992464,8.027254154,-0.06666793,4.046961042,3.980293112,1.957361721,0.510891773,29.8
00004160_LB-C,C[C@H](c1cccc2ccccc12)N1[C]OC(F)=N1,86.73995209,-42.82574081,-0.2986,0.00473,-8.12532404,0.128709922,-3.998307059,8.254033962,0.968402808,1.03262815,12.62433541,3.176658836,1.514837574,1.718517352,13.22876369,14.2375946,-824.641232,-824.344958,-824.639224,8.062030324,-0.054640491,4.058335407,4.003694916,1.974895046,0.506356022,29.7
00004162_LB-C,C[C@H](c1cccc2ccccc12)N1[C]OC=N1,86.94779968,-43.14495468,-0.29415,0.0094,-8.00423331,0.25578716,-3.874223075,8.26002047,0.908569445,1.100631333,12.8472934,3.297749566,1.510582201,1.728221751,13.22450832,14.247299,-725.389777,-725.097748,-725.383137,7.946517931,-0.180683696,4.063600813,3.882917117,1.855133665,0.539044716,32
00004163_LB-C,C[C@H](c1cccc2ccccc12)N1[C]SC(C#N)=C1C#N,84.1697998,-40.39904785,-0.30483,-0.04374,-8.294851062,-1.190226636,-4.742538849,7.104624426,1.582889776,0.631755928,11.3100195,3.007131814,1.591476094,1.720395889,13.30540221,14.23947314,-1216.802209,-1216.501312,-1216.849506,8.187828626,1.287017586,3.45040552,4.737423106,3.252252171,0.307479232,32.9
00004164_LB-C,C[C@H](c1cccc2ccccc12)N1[C]SC(C(F)(F)F)=C1C(F)(F)F,28.148283,-95.23431396,-0.29702,0.00072,-8.082330028,0.019592208,-4.03136891,8.101922236,1.002967865,0.997040918,12.50765767,3.219652848,1.59762236,2.630908978,13.31154848,15.14998622,-1706.510957,-1706.199845,-1706.514856,8.465793077,0.106097249,4.179847914,4.285945163,2.197367741,0.455089961,54.7
00004165_LB-C,C[C@H](c1cccc2ccccc12)N1[C]SC(CCO)=C1CCO,-4.371063709,17.66833687,-0.2932,0.00796,-7.97838248,0.216602744,-3.880889868,8.194985224,0.918934309,1.088217069,12.80659149,3.323600396,1.676450545,1.83667552,13.39037666,14.35575277,-1340.052954,-1339.764171,-1340.050142,7.858189726,-0.076518457,3.967354091,3.890835635,1.907896496,0.524137448,30.7
00004166_LB-C,C[C@H](c1cccc2ccccc12)N1[C]SC(Cc2ccccc2)=C1Cc1ccccc1,-109.140892,-25.93248367,-0.29278,0.00745,-7.966953692,0.20272493,-3.882114381,8.169678622,0.922362602,1.084172317,12.7933302,3.335029184,1.773890325,3.226213757,13.48781644,15.745291,-1573.080481,-1572.796415,-1573.080563,7.729833552,0.002231335,3.863801109,3.866032444,1.934132533,0.517027651,33.9
00004167_LB-C,C[C@H](c1cccc2ccccc12)N1[C]SC(Cl)=C1Cl,85.71260071,-41.14556503,-0.29714,0.00611,-8.085595396,0.166261654,-3.959666871,8.25185705,0.950026257,1.052602486,12.68982408,3.21638748,1.526819829,1.728280271,13.24074594,14.24735752,-1951.535633,-1951.242239,-1951.53349,7.983661492,-0.05831403,4.020987761,3.962673731,1.952602697,0.512136955,27.6
00004168_LB-C,C[C@H](c1cccc2ccccc12)N1[C]SC(F)=C1F,85.60931396,-41.23176575,-0.29892,0.00461,-8.134031688,0.125444554,-4.004293567,8.259476242,0.970664876,1.03022168,12.61644546,3.167951188,1.52821456,1.723078883,13.24214067,14.24215613,-1230.815703,-1230.519761,-1230.814447,8.052996139,-0.034177518,4.043586829,4.00940931,1.987760335,0.503078758,26.8
00004169_LB-C,C[C@H](c1cccc2ccccc12)N1[C]SC(c2ccccc2)=C1c1ccccc1,-107.7946625,-46.34778976,-0.2901,0.00752,-7.89402714,0.204629728,-3.844698706,8.098656868,0.912602446,1.095767389,12.83134628,3.407955736,1.727278583,1.863646893,13.4412047,14.38272414,-1494.449443,-1494.165763,-1494.448224,7.719329952,-0.033170697,3.876250324,3.843079628,1.905096393,0.524907823,32.6
00004170_LB-C,C[C@H](c1cccc2ccccc12)N1[C]SC=C1,84.84540558,-40.43963623,-0.29563,0.00677,-8.044506182,0.184221178,-3.930142502,8.22872736,0.938542463,1.065481893,12.73205102,3.257476694,1.526157741,1.733569831,13.24008386,14.25264708,-1032.335664,-1032.04316,-1032.332306,7.959443346,-0.091375881,4.025409613,3.934033732,1.922366031,0.520192296,32.4
00004171_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(C#N)=C1C#N,-2.582516432,-10.19543171,-0.33419,-0.01886,-9.093777766,-0.513207004,-4.803492385,8.580570762,1.344522394,0.74375853,11.67723577,2.20820511,1.6847266,2.305322458,13.39865272,14.8243997,-1030.019766,-1029.697552,-1030.045287,8.76789404,0.694462139,4.03671595,4.731178089,2.772556503,0.360677952,29.9
00004172_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(C#N)=N1,18.00207138,-6.786757469,-0.3293,0.00933,-8.96071402,0.253882362,-4.353415829,9.214596382,1.028380875,0.97240237,12.42687673,2.341268856,1.650483653,2.316828584,13.36440977,14.83590583,-953.816302,-953.495369,-953.812236,8.733036236,-0.110641552,4.421838894,4.311197342,2.10166211,0.475813879,36.3
00004173_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(C(F)(F)F)=C1C(F)(F)F,-30.44086647,-17.75614357,-0.32168,0.03025,-8.753363152,0.82314485,-3.965109151,9.576508002,0.820867616,1.218223232,13.23283497,2.548619724,1.697342325,1.812694424,13.41126844,14.33177167,-1519.735356,-1519.408937,-1519.713931,8.882317977,-0.583004245,4.732661111,4.149656866,1.819235701,0.549681385,39.1
00004174_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(C(F)(F)F)=N1,21.11484528,-6.66443634,-0.3244,0.04338,-8.82737816,1.180430532,-3.823473814,10.00780869,0.730377271,1.369155421,13.72768736,2.474604716,1.656956428,2.408925629,13.37088254,14.92800287,-1198.681315,-1198.365888,-1198.642269,8.583210268,-1.062496324,4.822853296,3.760356972,1.465966689,0.68214374,44.6
00004175_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(CCO)=C1CCO,-53.30773544,23.21657562,-0.29213,0.04505,-7.949266282,1.22587357,-3.361696356,9.175139852,0.615849054,1.623774518,14.56249185,3.352716594,1.75467303,1.926800049,13.46859915,14.44587729,-1153.271458,-1152.99102,-1153.228006,7.631110593,-1.182389753,4.406750173,3.22436042,1.179610792,0.847737243,35.5
00004176_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(CCO)=N1,13.10751438,20.58380318,-0.30732,0.04743,-8.362607448,1.290636702,-3.535985373,9.65324415,0.647616095,1.544124687,14.30134868,2.939375428,1.694184811,2.831094953,13.40811093,15.3501722,-1015.449584,-1015.152281,-1015.405822,8.090030854,-1.190825287,4.64042807,3.449602784,1.282183366,0.779919648,41.8
00004177_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(Cc2ccccc2)=C1Cc1ccccc1,-143.3716431,19.09812927,-0.28587,0.04483,-7.778922918,1.219887062,-3.279517928,8.99880998,0.59759223,1.673381865,14.72513651,3.523059958,1.8395816,2.003566105,13.55350771,14.52264335,-1386.299443,-1386.029149,-1386.259776,7.355078152,-1.079394604,4.217236378,3.137841774,1.167358208,0.856635087,41.9
00004178_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(Cc2ccccc2)=N1,-71.22737122,-50.67440414,-0.30495,0.04174,-8.29811643,1.135803836,-3.581156297,9.433920266,0.679711088,1.47121331,14.06229849,3.003866446,1.742015605,2.874333863,13.45594172,15.39341111,-1131.963265,-1131.66939,-1131.923764,7.996750175,-1.074877511,4.535813843,3.460936332,1.320389318,0.757352386,40.7
00004179_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(Cl)=C1Cl,20.81879044,-10.37189388,-0.30135,0.04484,-8.20015539,1.220159176,-3.489998107,9.420314566,0.646479834,1.546838661,14.31024683,3.101827486,1.637114276,1.791237324,13.35104039,14.31031457,-1764.755123,-1764.460987,-1764.712983,8.00385235,-1.146688396,4.575270373,3.428581977,1.284642591,0.778426628,29.4
00004180_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(Cl)=N1,31.96734238,-14.32292652,-0.31674,0.04647,-8.618938836,1.264513758,-3.677212539,9.883452594,0.684067229,1.461844622,14.03158193,2.68304404,1.627393863,2.62466956,13.34131998,15.14374681,-1321.19066,-1320.882192,-1321.146434,8.393846135,-1.203451376,4.798648756,3.595197379,1.346779568,0.742512007,35.8
00004181_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(F)=C1F,21.21570587,-6.677204132,-0.30441,0.04397,-8.283422274,1.196485258,-3.543468508,9.479907532,0.662251664,1.509999982,14.18946604,3.018560602,1.636731516,1.7953953,13.35065763,14.31447255,-1044.033321,-1043.732221,-1043.99078,8.19335254,-1.157600167,4.675476354,3.517876186,1.323442996,0.755604891,36.6
00004182_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(F)=N1,32.00291061,-14.15370655,-0.31871,0.04212,-8.672545294,1.146144168,-3.763200563,9.818689462,0.721159302,1.386656176,13.78506604,2.629437582,1.631047778,2.609663231,13.34497389,15.12874048,-960.833204,-960.519843,-960.793625,8.526991515,-1.077000001,4.801995758,3.724995757,1.4447736,0.692149968,28.3
00004183_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(c2ccccc2)=C1c1ccccc1,-122.0382156,-8.988969803,-0.28336,0.02787,-7.710622304,0.758381718,-3.476120293,8.469004022,0.713390398,1.401757023,13.83457629,3.591360572,1.802156608,1.952633386,13.51608272,14.47171063,-1307.661883,-1307.392898,-1307.642033,7.319458429,-0.54014629,3.929802359,3.38965607,1.461876097,0.684052501,42.2
00004184_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C(c2ccccc2)=N1,-41.53347015,-5.012589931,-0.3034,0.02707,-8.25593876,0.736612598,-3.759663081,8.992551358,0.78593193,1.272374823,13.41037857,3.046044116,1.721679151,2.839027859,13.43560527,15.3581051,-1092.641583,-1092.347965,-1092.621234,7.989756845,-0.553724779,4.271740812,3.718016033,1.618033939,0.618034008,34.8
00004185_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)C=C1,3.699199915,0.300882816,-0.29835,0.0475,-8.11852119,1.2925415,-3.412989845,9.41106269,0.618872707,1.615841172,14.53648126,3.183461686,1.637555219,3.222851209,13.35148133,15.74192845,-845.546001,-845.257034,-845.500433,7.863196624,-1.239969075,4.55158285,3.311613774,1.204722198,0.830066883,28.4
00004186_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)CC1,-11.74237156,20.26086617,-0.29075,0.05,-7.91171455,1.36057,-3.275572275,9.27228455,0.578572286,1.728392502,14.90549661,3.390268326,1.655086805,1.966488213,13.36901292,14.48556546,-846.754197,-846.471651,-846.706411,7.688472224,-1.30032396,4.494398092,3.194074132,1.13498063,0.881072305,31.8
00004187_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)N=C1,31.69133568,-14.71677113,-0.31039,0.03982,-8.446146446,1.083557948,-3.681294249,9.529704394,0.711036082,1.406398389,13.84979366,2.85583643,1.63202937,2.818155407,13.34595549,15.33723265,-861.582952,-861.278023,-861.54554,8.297544991,-1.018032897,4.657788944,3.639756047,1.422115111,0.703177958,27.9
00004188_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)N=N1,33.75828171,-13.9427042,-0.32748,0.04142,-8.911189272,1.127096188,-3.892046542,10.03828546,0.754512628,1.325358865,13.58409419,2.390793604,1.617504318,2.358470382,13.33143043,14.87754763,-877.597283,-877.271678,-877.558877,8.860167897,-1.045081028,4.952624463,3.907543434,1.541495404,0.648720715,35.6
00004189_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)[C@@H](C#N)[C@@H]1C#N,-14.16875553,5.810537338,-0.32022,0.0333,-8.713634508,0.90613962,-3.903747444,9.619774128,0.792079102,1.262500169,13.37800313,2.588348368,1.679506208,1.8377205,13.39343232,14.35679775,-1031.21836,-1030.899656,-1031.188138,8.672382026,-0.822382931,4.747382478,3.924999547,1.622538474,0.616318205,37.8
00004190_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)[C@@H](C(F)(F)F)[C@@H]1C(F)(F)F,-26.17739677,3.987253666,-0.30824,0.04375,-8.387641936,1.19049875,-3.598571593,9.578140686,0.676003722,1.479281796,14.08875215,2.91434094,1.71244977,2.237797017,13.42637588,14.75687426,-1520.964123,-1520.665061,-1520.92353,8.137895707,-1.10459236,4.621244033,3.516651673,1.338042192,0.747360589,39
00004191_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)[C@@H](CCO)[C@@H]1CCO,-53.01656723,28.89150429,-0.28039,0.04662,-7.629804446,1.268595468,-3.180604489,8.898399914,0.568430561,1.759229831,15.00660112,3.67217843,1.77184372,1.977114703,13.48576983,14.49619195,-1154.470711,-1154.202089,-1154.428398,7.309580691,-1.151395968,4.230488329,3.079092361,1.120533734,0.892431856,39.8
00004192_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)[C@@H](Cc2ccccc2)[C@@H]1Cc1ccccc1,-144.0033417,28.29073334,-0.28343,0.04392,-7.712527102,1.195124688,-3.258701207,8.90765179,0.596068066,1.677660751,14.73916543,3.589455774,1.851071456,3.184733547,13.56499757,15.70381079,-1387.508374,-1387.239148,-1387.468937,7.326016376,-1.073135982,4.199576179,3.126440197,1.163763662,0.859280997,42.5
00004193_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)[C@@H](Cl)[C@@H]1Cl,5.042533398,0.671907067,-0.3113,0.02248,-8.47090882,0.611712272,-3.929598274,9.082621092,0.850070835,1.176372555,13.09562164,2.831074056,1.66360034,1.792243052,13.37752645,14.3113203,-1765.977745,-1765.662661,-1765.962415,8.573876758,-0.417150762,4.49551376,4.078362998,1.849960386,0.540552115,39.5
00004194_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)[C@@H](F)[C@@H]1F,-0.532897294,0.313284785,-0.30836,0.0467,-8.390907304,1.27077238,-3.560067462,9.661679684,0.655894252,1.524636018,14.23745234,2.911075572,1.654480111,1.826984477,13.36840623,14.34606172,-1045.275837,-1044.960727,-1045.230336,8.574584254,-1.238145911,4.906365083,3.668219171,1.371262805,0.729254813,42.2
00004195_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1,-143.1630249,15.1938076,-0.28266,0.04023,-7.691574324,1.094714622,-3.298429851,8.786288946,0.619125978,1.615180165,14.53431405,3.610408552,1.812467999,1.990550531,13.52639411,14.50962778,-1308.866893,-1308.598167,-1308.831229,7.312410676,-0.97046737,4.141439023,3.170971653,1.213957416,0.823752124,36.5
00004196_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)[C@@H]2CCCC[C@H]21,-55.35253906,26.35598373,-0.28248,0.05374,-7.686676272,1.462340636,-3.112167818,9.149016908,0.529324004,1.889202062,15.43273335,3.615306604,1.739367843,2.175192451,13.45329396,14.6942697,-1002.816742,-1002.535312,-1002.762387,7.658104302,-1.479075647,4.568589974,3.089514328,1.044643843,0.957264053,40.1
00004197_LB-C,C[C@H](c1ccccc1)N1[C]N([C@H](C)c2ccccc2)c2ccccc21,-40.01453018,-4.784807682,-0.30304,0.04086,-8.246142656,1.111857804,-3.567142426,9.35800046,0.679873074,1.470862779,14.06114922,3.05584022,1.695889778,3.053049117,13.40981589,15.57212636,-999.197754,-998.90896,-999.163242,7.858489052,-0.939119837,4.398804444,3.459684607,1.360530769,0.735007266,35.6
00004198_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=C1)CO[C@H]1Cc3ccccc3[C@H]12,-32.53561783,-31.39274597,-0.29915,0.05198,-8.14029031,1.414448572,-3.362920869,9.554738882,0.591812969,1.689723025,14.77871329,3.161692566,1.66259646,3.074105429,13.37652257,15.59318267,-996.985901,-996.698533,-996.932591,7.819685595,-1.450639734,4.635162665,3.184522931,1.093940712,0.914126322,40.4
00004199_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=C1C#N)CO[C@H]1Cc3ccccc3[C@H]12,-34.82312775,-31.55065536,-0.31641,0.02885,-8.609959074,0.78504889,-3.912455092,9.395007964,0.814650978,1.227519548,13.26331424,2.692023802,1.678234953,1.811309128,13.39216107,14.33038637,-1089.22455,-1088.914425,-1089.202716,8.438935425,-0.594133708,4.516534566,3.922400859,1.703211641,0.587126095,37.1
00004200_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=C1C(F)(F)F)CO[C@H]1Cc3ccccc3[C@H]12,-33.52659225,-21.51131248,-0.31344,0.04599,-8.529141216,1.251452286,-3.638844465,9.780593502,0.676911326,1.477298371,14.08224922,2.77284166,1.696272473,1.816575496,13.41019859,14.33565274,-1334.085411,-1333.772394,-1334.043181,8.517630794,-1.149137422,4.833384108,3.684246686,1.404158385,0.712170373,34.1
00004201_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=C1CCO)CO[C@H]1Cc3ccccc3[C@H]12,-42.22653198,15.61607552,-0.29352,0.03458,-7.987090128,0.940970212,-3.523059958,8.92806034,0.695109072,1.438623147,13.95544706,3.314892748,1.730454421,1.902964504,13.44438054,14.42204175,-1150.84801,-1150.565073,-1150.818252,7.699111882,-0.809756841,4.254434361,3.44467752,1.394521834,0.717091676,29.1
00004202_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=C1Cc1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-110.9575958,-26.28163528,-0.29515,0.04852,-8.03144471,1.320297128,-3.355573791,9.351741838,0.602020226,1.66107376,14.68478265,3.270538166,1.771414405,2.012224341,13.48534052,14.53130159,-1267.362567,-1267.080796,-1267.31951,7.667383389,-1.17164125,4.41951232,3.24787107,1.19341974,0.837928154,41.2
00004203_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=C1Cl)CO[C@H]1Cc3ccccc3[C@H]12,-32.05979538,-33.42808533,-0.30036,0.04846,-8.173216104,1.318664444,-3.42727583,9.491880548,0.618750919,1.616159217,14.53752401,3.128766772,1.666580851,1.824491387,13.38050697,14.34356863,-1456.591766,-1456.29988,-1456.546752,7.9426267,-1.22489396,4.58376033,3.35886637,1.230647163,0.812580592,33.4
00004204_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=C1F)CO[C@H]1Cc3ccccc3[C@H]12,-31.44710922,-32.69722366,-0.30158,0.04817,-8.206414012,1.310773138,-3.447820437,9.51718715,0.624526217,1.601213806,14.48852338,3.095568864,1.666409097,1.839377066,13.38033521,14.35845431,-1096.230747,-1095.936511,-1096.18464,8.00657349,-1.25463602,4.630604755,3.375968735,1.230634604,0.812588884,33.2
00004205_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=C1c1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-76.97811127,-60.88000107,-0.28885,0.03289,-7.86001289,0.894982946,-3.482514972,8.754995836,0.692628001,1.443776455,13.9723429,3.441969986,1.750064948,1.915334371,13.46399106,14.43441162,-1228.043624,-1227.76713,-1228.018212,7.523788832,-0.691496097,4.107642464,3.416146367,1.420529672,0.703962768,41.5
00004206_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CC[C@H]2C,90.72149658,45.26657486,-0.30626,0.0561,-8.333763364,1.52655954,-3.403601912,9.860322904,0.587430355,1.702329461,14.82004527,2.968219512,1.558289587,2.962317015,13.2722157,15.48139426,-707.95996,-707.657698,-707.906095,8.224972187,-1.465742061,4.845357124,3.379615063,1.178633244,0.848440348,27.3
00004207_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CC[C@H]2C(C)(C)C,9.58737278,176.5685425,-0.30544,0.05695,-8.311450016,1.54968923,-3.380880393,9.861139246,0.579565502,1.725430511,14.89578531,2.99053286,1.65480833,2.860412246,13.36873445,15.37948949,-825.912089,-825.615508,-825.857989,8.070384223,-1.47213674,4.771260482,3.299123742,1.140601892,0.876730091,44.2
00004208_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CC[C@H]2C(F)(c1ccccc1)c1ccccc1,-92.22322083,-48.82911301,-0.30682,0.04474,-8.349001748,1.217438036,-3.565781856,9.566439784,0.664552359,1.504772328,14.17232645,2.952981128,1.749393128,2.641656289,13.46331924,15.16073353,-1269.31785,-1269.021935,-1269.28011,8.052261431,-1.026958236,4.539609833,3.512651597,1.359006798,0.735831492,45.7
00004209_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CC[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,139.9389496,-39.77829361,-0.32411,-0.01016,-8.819486854,-0.276467824,-4.547977339,8.54301903,1.210584795,0.826047051,11.94703025,2.482496022,1.858386574,2.390044267,13.57231269,14.90912151,-2593.701622,-2593.390935,-2593.718946,8.454228232,0.471410294,3.991408969,4.462819263,2.494953026,0.400809149,66.4
00004210_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CC[C@H]2C(O)(c1ccccc1)c1ccccc1,-89.11735535,-45.58308411,-0.31295,0.04628,-8.51580763,1.259343592,-3.628232019,9.775151222,0.673343424,1.485126259,14.10791405,2.786175246,1.756858962,1.848486871,13.47078508,14.36756412,-1245.291786,-1244.985901,-1245.250183,8.323559089,-1.132075874,4.727817482,3.595741607,1.367370648,0.731330603,39.1
00004211_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CC[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-186.3283386,27.45354843,-0.30464,0.03938,-8.289680896,1.071584932,-3.609047982,9.361265828,0.695697974,1.437405365,13.95145439,3.01230198,1.84172656,2.772030436,13.55565267,15.29110768,-1654.020424,-1653.73089,-1653.989484,7.878625488,-0.841920716,4.360273102,3.518352386,1.419498644,0.704474079,71
00004212_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CC[C@H]2C(c1ccccc1)c1ccccc1,-77.46871185,-49.04583359,-0.30851,0.04104,-8.394989014,1.116755856,-3.639116579,9.51174487,0.69614827,1.436475594,13.948406,2.906993862,1.749956226,2.796608569,13.46388234,15.31568581,-1170.062679,-1169.764311,-1170.024669,8.119010995,-1.034305314,4.576658155,3.542352841,1.370898068,0.729448836,35.6
00004213_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CC[C@H]2C1CCCCC1,50.92765427,157.4400024,-0.30545,0.05604,-8.31172213,1.524926856,-3.393397637,9.836648986,0.585318615,1.708471206,14.84018184,2.990260746,1.691031347,1.816153407,13.40495746,14.33523065,-903.340571,-903.025187,-903.287573,8.582040178,-1.442149777,5.012094977,3.5699452,1.271375422,0.786549734,31.5
00004214_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CC[C@H]2COc1ccccc1,28.04291725,13.96788216,-0.30776,0.04562,-8.374580464,1.241384068,-3.566598198,9.615964532,0.661432489,1.511870095,14.19559747,2.927402412,1.678707358,1.810804721,13.39263347,14.32988197,-1014.22353,-1013.916951,-1014.178685,8.342443801,-1.220295233,4.781369517,3.561074284,1.326110648,0.754084889,36.3
00004215_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CC[C@H]2Cc1ccccc1,18.12068176,13.44248581,-0.30876,0.05472,-8.401791864,1.489007808,-3.456392028,9.890799672,0.603927197,1.655828723,14.66758606,2.900191012,1.665647511,2.731919158,13.37957363,15.2509964,-939.008073,-938.709097,-938.955205,8.135555526,-1.438612295,4.787083911,3.348471616,1.171095219,0.853901531,49.7
00004216_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CC[C@H]2c1ccccc1,13.03780174,-7.678632259,-0.30824,0.04376,-8.387641936,1.190770864,-3.598435536,9.5784128,0.675933402,1.479435691,14.08925672,2.91434094,1.640297182,1.791397615,13.3542233,14.31047486,-899.691045,-899.375887,-899.649477,8.575890401,-1.131123475,4.853506938,3.722383463,1.427435751,0.700556925,34.8
00004217_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)COC[C@@H]2C(C)(C)C,9.549596786,181.5591125,-0.30973,0.05213,-8.428186922,1.418530282,-3.50482832,9.846717204,0.623752125,1.603200952,14.49503852,2.873795954,1.665532688,2.811498762,13.3794588,15.33057601,-901.127494,-900.825217,-901.078256,8.225380358,-1.339834913,4.782607635,3.442772722,1.239144513,0.807008375,34.1
00004218_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)COC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-71.00077057,-66.48433685,-0.3073,0.04077,-8.36206322,1.109408778,-3.626327221,9.471471998,0.69420303,1.440500772,13.96160312,2.939919656,1.758137309,2.496008547,13.47206342,15.01508579,-1344.52469,-1344.229026,-1344.489322,8.04543137,-0.962412795,4.503922082,3.541509287,1.392374002,0.718197839,54.1
00004219_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)COC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,140.9340363,-40.00470352,-0.32038,-0.01327,-8.717988332,-0.361095278,-4.539541805,8.356893054,1.232960603,0.811055923,11.89787973,2.583994544,1.864029049,2.368833381,13.57795516,14.88791063,-2668.909415,-2668.601663,-2668.930063,8.374362773,0.561860987,3.906250893,4.46811188,2.555394459,0.391329016,50.2
00004220_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)COC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-80.09354401,-55.28577042,-0.30719,0.04407,-8.359069966,1.199206398,-3.579931784,9.558276364,0.670409135,1.491626453,14.12922585,2.94291291,1.764052269,1.975873142,13.47797838,14.49495039,-1320.502963,-1320.205421,-1320.463606,8.096534379,-1.07095907,4.583746724,3.512787655,1.346025189,0.742928147,54.4
00004221_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)COC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-187.0015564,29.24407959,-0.30447,0.04356,-8.285054958,1.185328584,-3.549863187,9.470383542,0.665312476,1.503053131,14.16668981,3.016927918,1.847169101,2.639647967,13.56109522,15.15872521,-1729.237081,-1728.945624,-1729.201765,7.93095301,-0.960997802,4.445975406,3.484977604,1.365849762,0.732144946,47
00004222_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)COC[C@@H]2C(c1ccccc1)c1ccccc1,-69.13814545,-54.80309677,-0.29558,0.04033,-8.043145612,1.097435762,-3.472854925,9.140581374,0.659734914,1.515760314,14.2083521,3.258837264,1.75712566,2.398104789,13.47105177,14.91718203,-1245.27106,-1244.986281,-1245.23582,7.749235281,-0.958929736,4.354082508,3.395152772,1.323707386,0.75545397,57.1
00004223_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)COC[C@@H]2C1CCCCC1,53.10335922,153.019577,-0.30866,0.05398,-8.399070724,1.468871372,-3.465099676,9.867942096,0.608379926,1.643709724,14.62785222,2.902912152,1.701674347,2.790393224,13.41560046,15.30947047,-978.5483,-978.248265,-978.497517,8.164372399,-1.381876526,4.773124463,3.391247936,1.204720583,0.830067996,40
00004224_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)COC[C@@H]2COc1ccccc1,33.85328293,12.60417461,-0.30147,0.04948,-8.203420758,1.346420072,-3.428500343,9.54984083,0.615435106,1.624866685,14.56607267,3.098562118,1.683339011,1.845719342,13.39726513,14.36479659,-1089.444437,-1089.144442,-1089.397954,8.163283943,-1.264867506,4.714075725,3.449208218,1.261863197,0.792478933,28.7
00004225_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)COC[C@@H]2Cc1ccccc1,27.94889832,13.9438343,-0.31034,0.04589,-8.444785876,1.248731146,-3.598027365,9.693517022,0.667755619,1.497553853,14.14865966,2.857197,1.678900805,2.751760677,13.39282692,15.27083792,-1014.228596,-1013.925383,-1014.184258,8.250850228,-1.206499053,4.728674641,3.522175587,1.311754541,0.762337746,31.7
00004226_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)COC[C@@H]2c1ccccc1,20.61689758,-16.99694443,-0.30682,0.04491,-8.349001748,1.222063974,-3.563468887,9.571065722,0.663369727,1.507454982,14.1811219,2.952981128,1.648746043,2.724011748,13.36267216,15.24308899,-974.907886,-974.608487,-974.866053,8.147065949,-1.138334496,4.642700222,3.504365726,1.322568608,0.756104442,35
00004227_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)CO[C@H]1Cc3ccccc3[C@H]12,-19.9406395,-32.79430389,-0.31325,0.03656,-8.52397105,0.994848784,-3.764561133,9.518819834,0.74441584,1.343335198,13.64303213,2.778011826,1.662358747,2.712329704,13.37628486,15.23140695,-1013.021608,-1012.716868,-1012.988879,8.292402036,-0.890601911,4.591501973,3.700900063,1.491522965,0.670455651,35.7
00004228_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)C[C@@H]1CCc3ccccc3[C@@H]12,1.113556623,30.81857109,-0.30685,0.04492,-8.34981809,1.222336088,-3.563741001,9.572154178,0.6633956,1.507396191,14.18092915,2.952164786,1.679165762,1.80115815,13.39309188,14.3202354,-977.125114,-976.809518,-977.084528,8.587808994,-1.10440188,4.846105437,3.741703557,1.444494521,0.692283692,31.4
00004229_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)OC[C@@H]2C(C)(C)C,-33.6966095,125.1744308,-0.31138,0.05645,-8.473085732,1.53608353,-3.468501101,10.00916926,0.600973946,1.663965647,14.69426411,2.828897144,1.634074005,2.805371652,13.34800012,15.3244489,-861.807213,-861.502055,-861.753504,8.303776401,-1.461497083,4.882636742,3.421139659,1.198552871,0.834339498,32.8
00004230_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)OC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-65.11836243,-90.62820435,-0.30672,0.03069,-8.346280608,0.835117866,-3.755581371,9.181398474,0.76809603,1.301920543,13.50724836,2.955702268,1.736460254,1.820233874,13.45038637,14.33931112,-1305.203916,-1304.894757,-1305.178141,8.412649213,-0.701373835,4.557011524,3.855637689,1.631106473,0.613080762,43.3
00004231_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)OC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,157.4330597,-37.08255386,-0.32828,-0.01436,-8.932958392,-0.390755704,-4.661857048,8.542202688,1.27209058,0.786107543,11.81608296,2.369024484,1.843698226,2.3078303,13.55762434,14.82690755,-2629.595482,-2629.279758,-2629.611704,8.591292054,0.441423331,4.074934361,4.516357692,2.502799431,0.399552592,66.2
00004232_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)OC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-84.04154968,-81.05154419,-0.31351,0.03718,-8.531046014,1.011719852,-3.759663081,9.542765866,0.740616855,1.35022582,13.665624,2.770936862,1.743875101,2.434710175,13.45780122,14.95378742,-1281.181307,-1280.877716,-1281.148996,8.261136137,-0.879227545,4.570181841,3.690954296,1.490437808,0.670943795,45.4
00004233_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)OC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-183.8948059,10.42066288,-0.30987,0.03525,-8.431996518,0.95920185,-3.736397334,9.391198368,0.743284536,1.3453798,13.64973564,2.869986358,1.830152799,1.889674152,13.54407891,14.4087514,-1689.922695,-1689.618897,-1689.895444,8.266768897,-0.741537861,4.504153379,3.762615518,1.571580089,0.636302284,62.1
00004234_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)OC[C@@H]2C(c1ccccc1)c1ccccc1,-59.6301651,-81.74591064,-0.30409,0.03428,-8.274714626,0.932806792,-3.670953917,9.207521418,0.731787744,1.366516463,13.71903516,3.02726825,1.738529511,1.823576848,13.45245563,14.34265409,-1205.950196,-1205.642207,-1205.920399,8.380811875,-0.810818086,4.59581498,3.784996894,1.558613821,0.641595748,43.4
00004235_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)OC[C@@H]2C1CCCCC1,19.12437057,157.7324982,-0.31055,0.0569,-8.45050027,1.54832866,-3.451085805,9.99882893,0.595569407,1.679065426,14.74377086,2.851482606,1.672569422,1.762993724,13.38649554,14.28207097,-939.224425,-938.913423,-939.170358,8.462799823,-1.471238764,4.967019293,3.495780529,1.230162477,0.81290075,33.2
00004236_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)OC[C@@H]2COc1ccccc1,24.82389069,-21.3954525,-0.31037,0.04256,-8.445602218,1.158117184,-3.643742517,9.603719402,0.69123529,1.446685397,13.98188028,2.856380658,1.661527759,1.795128121,13.37545387,14.31420537,-1050.117191,-1049.807746,-1050.075263,8.420431673,-1.140919579,4.780675626,3.639756047,1.385559816,0.721729938,33.8
00004237_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)OC[C@@H]2Cc1ccccc1,19.82470131,-17.53261375,-0.31262,0.03785,-8.506827868,1.02995149,-3.738438189,9.536779358,0.732737938,1.364744402,13.71322521,2.795155008,1.653630557,2.672620503,13.36755667,15.19169775,-974.904496,-974.597842,-974.868199,8.344484656,-0.987692186,4.666088421,3.678396235,1.449886676,0.689709076,34
00004238_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)OC[C@@H]2c1ccccc1,41.13449097,-25.81667709,-0.31238,0.03475,-8.500297132,0.94559615,-3.777350491,9.445893282,0.755268787,1.324031943,13.57974369,2.801685744,1.623442091,1.710693866,13.33736821,14.22977111,-935.584509,-935.271643,-935.552424,8.513521872,-0.873077769,4.693299821,3.820222052,1.554779908,0.643177851,37.1
00004239_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C,96.66364288,39.48215866,-0.32146,0.04724,-8.747376644,1.285466536,-3.730955054,10.03284318,0.693722874,1.441497804,13.96487203,2.554606232,1.574014979,2.575656504,13.28794109,15.09473375,-800.191375,-799.874782,-800.146792,8.61493876,-1.213165846,4.914052303,3.700886457,1.393611598,0.717560044,27.3
00004240_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(C)(C)C,10.98558331,178.0028534,-0.31927,0.04695,-8.687783678,1.27757523,-3.705104224,9.965358908,0.68877586,1.451851114,13.99881681,2.614199198,1.666842759,2.601812856,13.38076887,15.1208901,-918.14406,-917.832573,-918.100528,8.475997352,-1.184566665,4.830282008,3.645715344,1.37582447,0.726836905,32.9
00004241_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-73.03424835,-70.7312088,-0.30796,0.02676,-8.380022744,0.728177064,-3.82592284,9.108199808,0.803544382,1.244486331,13.31894223,2.921960132,1.76172842,2.361726487,13.47565453,14.88080373,-1361.53986,-1361.243549,-1361.518543,8.063037145,-0.580065414,4.32155128,3.741485866,1.619640215,0.617421074,62.1
00004242_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,139.9429474,-39.42392349,-0.33232,-0.01931,-9.042892448,-0.525452134,-4.784172291,8.517440314,1.343614024,0.744261359,11.67888436,2.259090428,1.862664874,2.236127375,13.57659099,14.75520462,-2685.928846,-2685.605161,-2685.954964,8.807922009,0.710707345,4.048607332,4.759314677,2.797391095,0.357475936,61
00004243_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-90.51116943,-46.48493576,-0.31195,0.02986,-8.48859623,0.812532404,-3.838031913,9.301128634,0.791865673,1.262840447,13.37911877,2.813386646,1.770052383,2.76468431,13.4839785,15.28376156,-1337.518476,-1337.216918,-1337.493738,8.205815361,-0.673155613,4.439485487,3.766329874,1.597622152,0.625930229,33.3
00004244_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-184.1773071,28.58589172,-0.31479,0.03584,-8.565876606,0.975256576,-3.795310015,9.541133182,0.754856778,1.324754614,13.58211307,2.73610627,1.849483043,2.467162998,13.56340916,14.98624024,-1746.259498,-1745.958414,-1746.231646,8.192917158,-0.757891913,4.475404535,3.717512622,1.543983342,0.647675382,51.2
00004245_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(c1ccccc1)c1ccccc1,-91.2611618,-46.8745575,-0.32024,0.03386,-8.714178736,0.921378004,-3.896400366,9.63555674,0.787807919,1.269344945,13.40044469,2.58780414,1.761753278,2.51363754,13.47567939,15.03271479,-1262.298275,-1261.986876,-1262.2683,8.473602749,-0.815661715,4.644632232,3.828970517,1.578275145,0.633603084,29.7
00004246_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C1CCCCC1,50.19059753,155.1943054,-0.31961,0.05185,-8.697035554,1.41091109,-3.643062232,10.10794664,0.656508334,1.523209909,14.23277664,2.604947322,1.701829092,2.545399662,13.41575521,15.06447691,-995.569275,-995.259113,-995.515686,8.439942247,-1.458231715,4.949086981,3.490855266,1.231143293,0.812253135,43.6
00004247_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2COc1ccccc1,29.09939957,11.04758644,-0.31178,0.04363,-8.483970292,1.187233382,-3.648368455,9.671203674,0.688155933,1.453159017,14.00310495,2.818012584,1.685002744,1.815596076,13.39892886,14.33467332,-1106.45734,-1106.147034,-1106.417163,8.443860688,-1.093272418,4.768566553,3.675294135,1.416336212,0.706047047,29.9
00004248_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2Cc1ccccc1,18.57204437,10.38418961,-0.32171,0.03641,-8.754179494,0.990767074,-3.88170621,9.744946568,0.773100345,1.29349315,13.47961797,2.547803382,1.683784578,2.562397823,13.39771069,15.08147507,-1031.241993,-1030.927486,-1031.20765,8.55817578,-0.93452111,4.746348445,3.811827335,1.53065328,0.653315818,27.3
00004249_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C#N)C[C@H]2c1ccccc1,4.251209736,-10.60762024,-0.3221,0.0318,-8.76479194,0.86532252,-3.94973471,9.63011446,0.809980211,1.234598064,13.28652215,2.537190936,1.656360757,2.509816649,13.37028687,15.0288939,-991.921959,-991.608355,-991.893038,8.533603886,-0.786980899,4.660292393,3.873311493,1.609613803,0.621267038,34.9
00004250_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C,45.35724258,52.9190979,-0.31625,0.05445,-8.60560525,1.48166073,-3.56197226,10.08726598,0.628894212,1.590092548,14.45206077,2.696377626,1.594403633,2.643803504,13.30832975,15.16288075,-1045.065426,-1044.754917,-1045.013565,8.449384603,-1.411210415,4.930297509,3.519087094,1.255905343,0.796238351,35.9
00004251_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(C)(C)C,20.04308891,170.3514709,-0.31485,0.04972,-8.56750929,1.352950808,-3.607279241,9.920460098,0.655839719,1.524762791,14.23786799,2.734473586,1.68430591,1.827885066,13.39823202,14.34696231,-1163.017052,-1162.694941,-1162.970589,8.765091265,-1.264323278,5.014707272,3.750383994,1.402412876,0.713056773,32.9
00004252_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-83.20824432,-39.02374268,-0.3134,0.02967,-8.52805276,0.807362238,-3.860345261,9.335414998,0.798157636,1.252885338,13.34647955,2.773930116,1.777146982,2.754824452,13.4910731,15.2739017,-1606.42002,-1606.116349,-1606.389956,8.263313049,-0.81808353,4.54069829,3.72261476,1.525961401,0.655324571,32.8
00004253_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,148.2139435,-33.02282333,-0.32346,-0.02308,-8.801799444,-0.628039112,-4.714919278,8.173760332,1.359867607,0.735365704,11.64971871,2.500183432,1.876751728,2.498624841,13.59067784,15.01770209,-2930.800505,-2930.488575,-2930.829784,8.488052002,0.796722581,3.845664711,4.642387291,2.802085125,0.356877095,40.2
00004254_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-85.4509964,-56.50031662,-0.31172,0.03403,-8.482337608,0.926003942,-3.778166833,9.40834155,0.758611098,1.318198486,13.56061788,2.819645268,1.781760365,2.426906776,13.49568648,14.94598402,-1582.390965,-1582.090701,-1582.36227,8.17060381,-0.780831123,4.475717466,3.694886343,1.525139287,0.655677818,50.7
00004255_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-181.6810913,32.07426834,-0.31144,0.03805,-8.474718416,1.03539377,-3.719662323,9.510112186,0.727430315,1.374702126,13.74587301,2.82726446,1.86126983,1.950287614,13.57519595,14.46936486,-1991.123735,-1990.808453,-1991.094769,8.579264615,-0.788205412,4.683735014,3.895529601,1.619983926,0.617290075,50
00004256_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(c1ccccc1)c1ccccc1,-84.40032959,-38.48421478,-0.31738,0.03535,-8.636354132,0.96192299,-3.837215571,9.598277122,0.767024287,1.303739681,13.51321266,2.665628744,1.774711883,2.589656008,13.488638,15.10873325,-1507.167777,-1506.860652,-1507.136453,8.357301225,-0.852369894,4.604835559,3.752465666,1.528936092,0.654049574,35.4
00004257_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C1CCCCC1,42.70801544,157.7954865,-0.31497,0.04984,-8.570774658,1.356216176,-3.607279241,9.926990834,0.655408257,1.525766557,14.24115897,2.731208218,1.718593077,2.721727149,13.43251919,15.24080439,-1240.445996,-1240.138626,-1240.399612,8.363968018,-1.262173578,4.813070798,3.55089722,1.30985722,0.763441988,31.2
00004258_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2COc1ccccc1,23.54887199,43.41870499,-0.3102,0.0464,-8.44097628,1.26260896,-3.58918366,9.70358524,0.663787612,1.50650597,14.17801043,2.861006596,1.702023542,1.837788029,13.41594966,14.35686527,-1351.331105,-1351.021386,-1351.287608,8.427887597,-1.183614266,4.805750931,3.622136665,1.365018101,0.732591018,27.4
00004259_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2Cc1ccccc1,23.98908234,46.09975433,-0.31766,0.03919,-8.643973324,1.066414766,-3.788779279,9.71038809,0.739149058,1.352907088,13.67441491,2.658009552,1.700026269,2.611898299,13.41395238,15.13097554,-1276.114784,-1275.805045,-1276.077642,8.428431825,-1.010685819,4.719558822,3.708873003,1.457311951,0.68619488,34.4
00004260_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2c1ccccc1,-5.43512249,-34.59778595,-0.31762,0.03755,-8.642884868,1.02178807,-3.810548399,9.664672938,0.751203853,1.33119658,13.60323396,2.659098008,1.671802169,2.656237355,13.38572828,15.1753146,-1236.795319,-1236.484999,-1236.760084,8.444241648,-0.958793679,4.701517664,3.742723984,1.489729894,0.671262625,28.1
00004261_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C,-33.05102539,106.2794571,-0.30821,0.0545,-8.386825594,1.4830213,-3.451902147,9.869846894,0.603637957,1.656622133,14.67018737,2.915157282,1.635723574,2.911969893,13.34964969,15.43104714,-861.81642,-861.513867,-861.764647,8.232890704,-1.408815812,4.820853258,3.412037446,1.20746255,0.828183036,27.3
00004262_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(C)(C)C,73.82910919,144.221405,-0.3082,0.05292,-8.38655348,1.440027288,-3.473263096,9.826580768,0.613822693,1.629134947,14.58006677,2.915429396,1.718702452,2.793429913,13.43262857,15.31250716,-979.770423,-979.472325,-979.721016,8.111663917,-1.34443364,4.728048779,3.383615139,1.210737446,0.825942902,42.9
00004263_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-71.10546875,-10.32519913,-0.30191,0.03442,-8.215393774,0.936616388,-3.639388693,9.152010162,0.72361972,1.381941333,13.76960777,3.086589102,1.802912983,2.643449864,13.5168391,15.16252711,-1423.169751,-1422.879906,-1423.141224,7.887088233,-0.776259608,4.33167392,3.555414313,1.459132332,0.685338799,53.2
00004264_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-131.4452515,-74.58138275,-0.31898,-0.015,-8.679892372,-0.408171,-4.544031686,8.271721372,1.248121342,0.801204151,11.86557931,2.622090504,1.900086068,2.450225504,13.61401218,14.96930275,-2747.554332,-2747.249069,-2747.576995,8.306633598,0.616691958,3.84497082,4.461662778,2.588632746,0.386304315,60.9
00004265_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-86.17152405,-8.513191223,-0.30271,0.03787,-8.237162894,1.030495718,-3.603333588,9.267658612,0.700501253,1.427549195,13.91913955,3.064819982,1.807857081,2.606729659,13.5217832,15.12580691,-1399.144059,-1398.853334,-1399.111745,7.911034265,-0.87930918,4.395171722,3.515862543,1.406235092,0.71111865,46.3
00004266_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-173.6082611,47.56505203,-0.30705,0.03851,-8.35526037,1.047911014,-3.653674678,9.403171384,0.709831721,1.408784604,13.8576172,2.946722506,1.883766542,2.716050976,13.59769266,15.23512822,-1807.87901,-1807.587976,-1807.84934,7.919442588,-0.807362238,4.363402413,3.556040175,1.449032261,0.69011576,69.1
00004267_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(c1ccccc1)c1ccccc1,-86.35681915,-7.174800873,-0.30161,0.03561,-8.207230354,0.968997954,-3.6191162,9.176228308,0.713692033,1.401164584,13.8326339,3.094752522,1.801170242,2.625542978,13.51509636,15.14462022,-1323.915691,-1323.625569,-1323.885986,7.894625791,-0.808314637,4.351470214,3.543155577,1.442495389,0.693243117,43.7
00004268_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C1CCCCC1,82.97195435,112.4215698,-0.30728,0.05808,-8.361518992,1.580438112,-3.39054044,9.941957104,0.578143939,1.729673068,14.90969512,2.940463884,1.749431321,2.866790753,13.46335744,15.385868,-1057.187931,-1056.890026,-1057.133251,8.106412117,-1.487919352,4.797165734,3.309246382,1.141414767,0.876105714,37.1
00004269_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2COc1ccccc1,-18.09491158,39.62150574,-0.30031,0.05408,-8.171855534,1.471592512,-3.350131511,9.643448046,0.581917437,1.71845684,14.87292115,3.130127342,1.733629536,1.867334198,13.44755565,14.38641144,-1168.08021,-1167.783282,-1168.026436,8.079826579,-1.463265824,4.771546201,3.308280378,1.146873424,0.871935803,47.3
00004270_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2Cc1ccccc1,-17.92211723,42.22291946,-0.30946,0.04421,-8.420839844,1.203015994,-3.608911925,9.623855838,0.676664608,1.477837008,14.08401521,2.881143032,1.730217744,2.843973286,13.44414386,15.36305053,-1092.867309,-1092.565847,-1092.824945,8.203203067,-1.15278375,4.677993408,3.525209659,1.328251459,0.752869491,29
00004271_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](CCO)C[C@H]2c1ccccc1,7.938322544,40.34970856,-0.30527,0.04794,-8.306824078,1.304514516,-3.501154781,9.611338594,0.63768874,1.568163176,14.38016225,2.995158798,1.703243276,2.898703552,13.41716939,15.4177808,-1053.548387,-1053.251736,-1053.503776,8.072289021,-1.213927765,4.643108393,3.429180628,1.266315449,0.789692648,32
00004272_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C,2.202644348,39.47861099,-0.3062,0.04395,-8.33213068,1.19594103,-3.568094825,9.52807171,0.668094294,1.496794703,14.14617068,2.969852196,1.695165594,2.95719298,13.40909171,15.47627023,-978.329137,-978.029606,-978.286947,8.150657853,-1.148048966,4.64935341,3.501304444,1.318369645,0.75851261,27.1
00004273_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(C)(C)C,-58.07870102,34.51228333,-0.30431,0.0511,-8.280701134,1.39050254,-3.445099297,9.671203674,0.613610754,1.629697643,14.58191164,3.021281742,1.765642973,2.966719023,13.47956909,15.48579627,-1096.282638,-1095.988155,-1096.235198,8.013294706,-1.290908816,4.652101761,3.361192945,1.214248806,0.823554444,32.9
00004274_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-131.0544434,2.788106918,-0.29824,0.03734,-8.115527936,1.016073676,-3.54972713,9.131601612,0.689942643,1.449395845,13.99076686,3.18645494,1.840582301,2.614343611,13.55450842,15.13342086,-1539.681409,-1539.395148,-1539.650764,7.789562575,-0.833893353,4.311727964,3.477834611,1.402608616,0.712957263,46
00004275_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-137.9782867,-88.15094757,-0.33013,-0.00738,-8.983299482,-0.200820132,-4.592059807,8.78247935,1.200515961,0.832975181,11.96974509,2.318683394,1.926620384,1.947070706,13.6405465,14.46614795,-2864.081342,-2863.754195,-2864.095521,8.902127876,0.385830441,4.258148718,4.643979158,2.532384829,0.394884691,38.9
00004276_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-128.287674,2.859382868,-0.30163,0.03901,-8.207774582,1.061516714,-3.573128934,9.269291296,0.688685357,1.452041907,13.99944235,3.094208294,1.846341971,2.627380784,13.56026809,15.14645803,-1515.657013,-1515.368465,-1515.623942,7.851795047,-0.899908209,4.375851628,3.475943419,1.380552139,0.724347869,46.5
00004277_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-141.4554901,50.83508682,-0.29402,0.04224,-8.000695828,1.149409536,-3.425643146,9.150105364,0.641251138,1.559451422,14.35159954,3.301287048,1.915460959,2.663019285,13.62938707,15.18209653,-1924.385508,-1924.106873,-1924.350294,7.582048439,-0.95822224,4.270135339,3.3119131,1.284358399,0.778598871,81.2
00004278_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-130.0951996,5.440969467,-0.29928,0.04228,-8.143827792,1.150497992,-3.4966649,9.294325784,0.657748916,1.520336979,14.22335734,3.158155084,1.839028525,2.720239686,13.55295464,15.23931693,-1440.426796,-1440.140258,-1440.390446,7.797100133,-0.98913439,4.393117262,3.403982872,1.318778751,0.758277307,48.6
00004279_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C1CCCCC1,-70.5030899,26.22184181,-0.3045,0.04476,-8.2858713,1.217982264,-3.533944518,9.503853564,0.657036842,1.521984669,14.22875952,3.016111576,1.796007255,2.941139519,13.50993337,15.46021677,-1173.699647,-1173.405154,-1173.657357,8.01356682,-1.150770106,4.582168463,3.431398357,1.28481687,0.778321038,33.2
00004280_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2COc1ccccc1,-64.51177979,-33.46346283,-0.30329,0.04968,-8.252945506,1.351862352,-3.450541577,9.604807858,0.619806109,1.613407782,14.52850305,3.04903737,1.780889661,1.907493854,13.49481578,14.4265711,-1284.595457,-1284.29332,-1284.549369,8.221570762,-1.254119003,4.737844882,3.483725879,1.280787605,0.78076958,29
00004281_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2Cc1ccccc1,-69.24435425,-28.98138809,-0.30701,0.04623,-8.354171914,1.257983022,-3.548094446,9.612154936,0.654846613,1.527075167,14.24544944,2.947810962,1.772239434,2.923829814,13.48616555,15.44290706,-1209.380827,-1209.083062,-1209.333622,8.102602521,-1.284514137,4.693558329,3.409044192,1.238035355,0.807731375,27.3
00004282_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2c1ccccc1,-64.27063751,-54.43367004,-0.30582,0.04286,-8.321790348,1.166280604,-3.577754872,9.488070952,0.674548598,1.482472875,14.09921455,2.980192528,1.753442165,2.856410914,13.46736828,15.37548816,-1170.059112,-1169.763978,-1170.019122,8.031009328,-1.088183886,4.559596607,3.471412721,1.321466274,0.756735166,38.8
00004283_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C,94.29524231,41.21002197,-0.31597,0.04749,-8.597986058,1.292269386,-3.652858336,9.890255444,0.674571759,1.482421976,14.09904768,2.703996818,1.555970457,2.657338003,13.26989657,15.17641525,-1167.565322,-1167.255538,-1167.521901,8.429656338,-1.181546199,4.805601268,3.624055069,1.366506958,0.731792834,34.5
00004284_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(C)(C)C,7.41586256,178.7256622,-0.31395,0.03524,-8.54301903,0.958929736,-3.792044647,9.501948766,0.756665972,1.321587116,13.57172798,2.758963846,1.656130551,2.70254986,13.37005667,15.22162711,-1285.519608,-1285.214577,-1285.489864,8.300320553,-0.809375882,4.554848218,3.745472336,1.53995944,0.649367752,37.1
00004285_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-73.12349701,-71.01660156,-0.30829,0.03072,-8.389002506,0.835934208,-3.776534149,9.224936714,0.773024825,1.293619516,13.48003228,2.91298037,1.752005308,2.530855797,13.46593142,15.04993304,-1728.917117,-1728.620809,-1728.89181,8.062955511,-0.6886389,4.375797205,3.687158306,1.553446804,0.6437298,50.6
00004286_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,145.4882202,-36.10641861,-0.32767,-0.01652,-8.916359438,-0.449532328,-4.682945883,8.46682711,1.295053144,0.772169084,11.77038376,2.385623438,1.857504383,2.326284254,13.5714305,14.8453615,-3053.308604,-3052.994234,-3053.332336,8.554447818,0.645780945,3.954333437,4.600114381,2.675678804,0.373736937,67.5
00004287_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-88.02333832,-47.32907104,-0.30292,0.03546,-8.242877288,0.964916244,-3.638980522,9.207793532,0.71907451,1.390676469,13.79824714,3.059105588,1.762840691,2.50150544,13.47676681,15.02058269,-1704.891256,-1704.599338,-1704.861041,7.943497465,-0.822192451,4.382844958,3.560652507,1.446348935,0.691396091,47.3
00004288_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-181.5579224,29.41283417,-0.30927,0.03884,-8.415669678,1.056890776,-3.679389451,9.472560454,0.714585396,1.39941287,13.82689065,2.886313198,1.840325004,2.564731023,13.55425112,15.08380827,-2113.636618,-2113.340296,-2113.605018,8.063336471,-0.85988024,4.461608355,3.601728115,1.453785763,0.68785926,46
00004289_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(c1ccccc1)c1ccccc1,-90.70080566,-49.46555328,-0.30517,0.03793,-8.304102938,1.032128402,-3.635987268,9.33623134,0.708016058,1.412397345,13.86946208,2.997879938,1.753849381,2.28047494,13.4677755,14.79955219,-1629.664317,-1629.369319,-1629.631179,8.027308577,-0.901731373,4.464519975,3.562788602,1.421593216,0.703436108,42.8
00004290_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C1CCCCC1,48.55118179,156.2672882,-0.31317,0.0422,-8.521794138,1.14832108,-3.686736529,9.670115218,0.702785123,1.422910028,13.90392939,2.780188738,1.690626603,2.734723134,13.40455272,15.25380038,-1362.947187,-1362.642699,-1362.910516,8.285544763,-0.997869249,4.641707006,3.643837757,1.43024469,0.699181061,33.6
00004291_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2COc1ccccc1,30.06186295,11.36141777,-0.30901,0.03611,-8.408594714,0.982603654,-3.71299553,9.391198368,0.734003014,1.362392227,13.70551327,2.893388162,1.674754561,2.140836397,13.38868068,14.65991364,-1473.830757,-1473.522183,-1473.800408,8.396730544,-0.825838779,4.611284661,3.785445883,1.553753626,0.643602681,37.1
00004292_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2Cc1ccccc1,19.42980766,9.625605583,-0.31643,0.03995,-8.610503302,1.08709543,-3.761703936,9.697598732,0.729583523,1.370644989,13.73257111,2.691479574,1.672755005,2.634602885,13.38668112,15.15368013,-1398.615836,-1398.307819,-1398.578031,8.381573794,-1.028726977,4.705150385,3.676423408,1.436307872,0.696229561,34.6
00004293_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](Cl)C[C@H]2c1ccccc1,18.78726006,-9.951399803,-0.31372,0.03401,-8.536760408,0.925459714,-3.805650347,9.462220122,0.765305308,1.306668058,13.52281376,2.765222468,1.636908984,2.678401176,13.3508351,15.19747842,-1359.297478,-1358.991937,-1359.26976,8.314198367,-0.754245585,4.534221976,3.779976391,1.57559793,0.634679686,32.2
00004294_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C,91.79748535,40.57241821,-0.31498,0.04801,-8.571046772,1.306419314,-3.632313729,9.877466086,0.667868809,1.497300048,14.14782752,2.730936104,1.557770815,2.729600796,13.27169693,15.24867804,-807.210403,-806.899449,-807.164838,8.461493676,-1.239887441,4.850690558,3.610803117,1.343921963,0.744090823,29
00004295_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(C)(C)C,7.707999229,178.7229614,-0.31341,0.04745,-8.528324874,1.29118093,-3.618571972,9.819505804,0.666737379,1.499840915,14.15615811,2.773658002,1.654146477,2.71096981,13.36807259,15.23004706,-925.162124,-924.856447,-925.118072,8.317899118,-1.198716593,4.758307855,3.559591262,1.33142814,0.751073205,37.1
00004296_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-90.4576416,-55.67705917,-0.31213,0.02873,-8.493494282,0.781783522,-3.85585538,9.275277804,0.801464982,1.24771515,13.32952836,2.808488594,1.753646497,2.738426511,13.46757261,15.25750376,-1368.559677,-1368.257799,-1368.535959,8.214523009,-0.645399985,4.429961497,3.784561512,1.616594845,0.618584182,39
00004297_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,143.9338684,-38.27013779,-0.31388,-0.0184,-8.541114232,-0.50068976,-4.520901996,8.040424472,1.270987305,0.78678992,11.81832023,2.760868644,1.860119498,2.299367985,13.57404561,14.81844523,-2692.943647,-2692.639985,-2692.969311,8.263068147,0.69835337,3.782357389,4.480710758,2.654002099,0.376789453,70.2
00004298_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-88.1712265,-47.1992836,-0.30254,0.03638,-8.232536956,0.989950732,-3.621293112,9.222487688,0.710966729,1.40653558,13.85024346,3.06944592,1.76243265,2.485887182,13.47635877,15.00496443,-1344.533875,-1344.241465,-1344.502833,7.956885474,-0.844696279,4.400790876,3.556094598,1.436765475,0.696007816,47.2
00004299_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-187.7815094,24.72400284,-0.30861,0.04175,-8.397710154,1.13607595,-3.630817102,9.533786104,0.69137448,1.446394144,13.98092537,2.904272722,1.84121976,2.514449233,13.55514587,15.03352648,-1753.27278,-1752.977454,-1753.231484,8.036233916,-1.123721974,4.579977945,3.456255971,1.304122583,0.766799082,59.1
00004300_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C(c1ccccc1)c1ccccc1,-92.12223053,-48.82732773,-0.31231,0.04112,-8.498392334,1.118932768,-3.689729783,9.617325102,0.707790666,1.412847115,13.87093672,2.803590542,1.749273253,2.580249189,13.46319937,15.09932643,-1269.312613,-1269.009431,-1269.277619,8.250006675,-0.952235732,4.601121203,3.648885472,1.446860949,0.69115142,43
00004301_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](F)C[C@H]2C1CCCCC1,47.68137741,158.7952118,-0.31164,0.05453,-8.480160696,1.483837642,-3.498161527,9.963998338,0.614067448,1.628485605,14.57793781,2.82182218,1.688831619,2.701473666,13.40275773,15.22055091,-1002.579757,-1002.277349,-1002.529137,8.228945051,-1.377441068,4.80319306,3.425751992,1.221664064,0.818555632,43.3
00004302_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](F)C[C@H]2COc1ccccc1,30.06811523,11.35109901,-0.30862,0.04428,-8.397982268,1.204920792,-3.596530738,9.60290306,0.673495987,1.484789842,14.10681106,2.904000608,1.679380231,1.809835671,13.39330635,14.32891292,-1113.473359,-1113.166325,-1113.429839,8.354824988,-1.184240128,4.769532558,3.58529243,1.347545242,0.742090112,37
00004303_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](F)C[C@H]2Cc1ccccc1,19.78497505,9.412007332,-0.31559,0.04287,-8.587645726,1.166552718,-3.710546504,9.754198444,0.705755344,1.416921612,13.88429553,2.71433715,1.671301733,2.628703548,13.38522785,15.14778079,-1038.260375,-1037.952229,-1038.218993,8.385084064,-1.126062155,4.75557311,3.629510955,1.385043345,0.721999065,36.2
00004304_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](F)C[C@H]2c1ccccc1,18.09635544,-8.501105309,-0.31628,0.03775,-8.606421592,1.02723035,-3.789595621,9.633651942,0.745357786,1.341637558,13.63746618,2.695561284,1.639842693,2.640790243,13.35376881,15.15986749,-998.938201,-998.629747,-998.901992,8.393465176,-0.985297583,4.689381379,3.704083796,1.46290477,0.683571495,35.2
00004305_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C,19.08670807,13.90698242,-0.30806,0.04894,-8.382743884,1.331725916,-3.525508984,9.7144698,0.639726812,1.563167247,14.36378239,2.919238992,1.667241937,2.855933085,13.38116805,15.37501033,-939.01071,-938.710544,-938.964866,8.167937092,-1.247479422,4.707708257,3.460228835,1.271657348,0.786375356,33.9
00004306_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(C)(C)C,-44.45328522,61.61139297,-0.30672,0.04647,-8.346280608,1.264513758,-3.540883425,9.610794366,0.652279872,1.533084254,14.26515107,2.955702268,1.74436499,2.878414669,13.4582911,15.39749191,-1056.96231,-1056.666353,-1056.919811,8.05340431,-1.156457289,4.604930799,3.448473511,1.291221309,0.774460577,37.1
00004307_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-133.6725159,-4.862343311,-0.29929,0.03702,-8.144099906,1.007366028,-3.568366939,9.151465934,0.695694149,1.437413268,13.9514803,3.15788297,1.824111333,2.579635296,13.53803745,15.09871254,-1500.363543,-1500.076445,-1500.326475,7.812338517,-1.008672175,4.410505346,3.401833171,1.311920972,0.762241035,46.4
00004308_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-137.0326233,-91.7938385,-0.32354,-0.00668,-8.803976356,-0.181772152,-4.492874254,8.622204204,1.17057765,0.854279082,12.03959293,2.49800652,1.910993502,2.463298442,13.62491962,14.98237569,-2824.756,-2824.446835,-2824.77031,8.412812481,0.389395134,4.011708673,4.401103807,2.414147724,0.414224859,57.9
00004309_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-128.3798523,-2.398124218,-0.31895,0.04286,-8.67907603,1.166280604,-3.756397713,9.845356634,0.716608057,1.395462959,13.81394032,2.622906846,1.827690302,2.413908555,13.54161642,14.9329858,-1476.346322,-1476.037151,-1476.309624,8.412975749,-0.998603957,4.705789853,3.707185896,1.4602466,0.684815839,34.7
00004310_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-147.2187958,28.01416779,-0.29937,0.03833,-8.146276818,1.043012962,-3.551631928,9.18928978,0.686347349,1.456988217,14.01565952,3.155706058,1.899174802,3.019696518,13.61310092,15.53877376,-1885.076239,-1884.79068,-1885.046939,7.770460173,-0.79729402,4.283877096,3.486583076,1.418838738,0.704801732,44.2
00004311_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-132.3819733,-2.613343716,-0.29893,0.04227,-8.134303802,1.150225878,-3.492038962,9.28452968,0.656701876,1.522760992,14.23130481,3.167679074,1.822847682,2.556987224,13.5367738,15.07606447,-1401.109301,-1400.82202,-1401.072301,7.817318203,-1.0068218,4.412070002,3.405248202,1.314090134,0.760982808,42.1
00004312_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C1CCCCC1,-64.80844879,32.60995483,-0.30526,0.04744,-8.306551964,1.290908816,-3.507821574,9.59746078,0.641045193,1.55995242,14.35324213,2.995430912,1.775666974,2.861980549,13.48959309,15.38105779,-1134.390548,-1134.097244,-1134.347,7.981212466,-1.185002047,4.583107256,3.398105209,1.259747849,0.793809651,43.7
00004313_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2COc1ccccc1,-60.82948303,-55.20361328,-0.30212,0.04601,-8.221108168,1.251996514,-3.484555827,9.473104682,0.640873806,1.560369592,14.35460989,3.080874708,1.760787367,1.873203945,13.47471348,14.39228119,-1245.27708,-1244.977083,-1245.234852,8.163338366,-1.149082999,4.656210683,3.507127683,1.320810572,0.757110839,37.2
00004314_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2Cc1ccccc1,-64.3473587,-54.44701004,-0.30904,0.04411,-8.409411056,1.200294854,-3.604558101,9.60970591,0.676026885,1.479231111,14.08858597,2.89257182,1.754398989,2.820619685,13.4683251,15.33969693,-1170.061343,-1169.762257,-1170.019784,8.13854878,-1.130878573,4.634713676,3.503835104,1.324446481,0.755032396,33.9
00004315_LB-C,C[C@H](c1ccccc1)N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2c1ccccc1,-49.61640549,-79.24612427,-0.30666,0.04308,-8.344647924,1.172267112,-3.586190406,9.516915036,0.675679124,1.479992447,14.09108212,2.957334952,1.726536142,2.854496876,13.44046226,15.37357412,-1130.740421,-1130.443694,-1130.700627,8.074357088,-1.082850452,4.57860377,3.495753318,1.33449976,0.749344459,32.1
00004316_LB-C,C[C@H](c1ccccc1)N1[C]N2C=CC=CC2=N1,69.57159424,-97.22852325,-0.29891,0.0077,-8.133759574,0.20952778,-3.962115897,8.343287354,0.940778,1.062950026,12.72374994,3.168223302,1.530590835,1.799052407,13.24451695,14.31812965,-705.522592,-705.225557,-705.516916,8.082738199,-0.154451906,4.118595053,3.964143146,1.907741679,0.524179982,33.7
00004317_LB-C,C[C@H](c1ccccc1)N1[C]N2CCCC2=N1,120.6458511,4.478031635,-0.30661,0.05599,-8.343287354,1.523566286,-3.409860534,9.86685364,0.589202459,1.697209481,14.80325869,2.958695522,1.520665022,2.959263921,13.23459114,15.47834117,-668.638595,-668.334692,-668.584618,8.269626094,-1.468789738,4.869207916,3.400418178,1.187343402,0.842216328,25.7
00004318_LB-C,C[C@H](c1ccccc1)N1[C]N2CCOC2=N1,107.5807343,-48.35993958,-0.31338,0.0562,-8.527508532,1.52928068,-3.499113926,10.05678921,0.608732967,1.642756438,14.62472674,2.774474344,1.49293498,2.762835134,13.20686109,15.28191238,-704.531782,-704.21994,-704.477503,8.485657399,-1.477007581,4.98133249,3.504324909,1.232631338,0.811272575,25.4
00004319_LB-C,C[C@H](c1ccccc1)N1[C]N2CCOCC2=N1,120.1935196,16.73426437,-0.31242,0.0539,-8.501385588,1.46669446,-3.517345564,9.968080048,0.620566837,1.61142997,14.52201851,2.800597288,1.536075667,2.742331682,13.25000178,15.26140893,-743.857854,-743.549498,-743.806006,8.390798458,-1.410856667,4.900827563,3.489970896,1.242636748,0.804740405,33.7
00004320_LB-C,C[C@H](c1ccccc1)N1[C]N2CC[C@@H](C#N)C2=N1,125.0505219,-1.368444324,-0.32132,0.05144,-8.743567048,1.399754416,-3.671906316,10.14332146,0.664619377,1.50462059,14.17182895,2.558415828,1.531784497,2.524850377,13.24571061,15.04392762,-760.869601,-760.552651,-760.816813,8.62465323,-1.436435383,5.030544307,3.594108923,1.283918615,0.778865567,32.8
00004321_LB-C,C[C@H](c1ccccc1)N1[C]N2CC[C@@H](C(F)(F)F)C2=N1,77.16549683,2.800173283,-0.31692,0.05405,-8.623836888,1.47077617,-3.576530359,10.09461306,0.633583939,1.578322837,14.41347212,2.678145988,1.559912897,2.637087538,13.27383901,15.15616478,-1005.743304,-1005.430786,-1005.691612,8.504052305,-1.406611689,4.955331997,3.548720308,1.27069345,0.786971869,32.6
00004322_LB-C,C[C@H](c1ccccc1)N1[C]N2CC[C@@H](CCO)C2=N1,32.31443787,82.88814545,-0.3067,0.05595,-8.34573638,1.52247783,-3.411629275,9.86821421,0.589732553,1.695683909,14.79825689,2.956246496,1.603788826,2.955758443,13.31771494,15.47483569,-822.49566,-822.193274,-822.442187,8.2283464,-1.455075192,4.841710796,3.386635604,1.184426456,0.844290496,25.7
00004323_LB-C,C[C@H](c1ccccc1)N1[C]N2CC[C@@H](Cc3ccccc3)C2=N1,18.36382484,12.24116611,-0.30658,0.04344,-8.342471012,1.182063216,-3.580203898,9.524534228,0.672886445,1.486134856,14.11122087,2.959511864,1.668313831,1.803100112,13.38223995,14.32217736,-939.007736,-938.690745,-938.965785,8.625768897,-1.141545441,4.883657169,3.742111728,1.433700166,0.697495909,25.7
00004324_LB-C,C[C@H](c1ccccc1)N1[C]N2CC[C@@H](Cl)C2=N1,128.9310303,2.31697917,-0.31622,0.03405,-8.604788908,0.92654817,-3.839120369,9.531337078,0.773178259,1.293362803,13.47919061,2.697193968,1.52321639,1.733633629,13.23714251,14.25271087,-1128.245786,-1127.915541,-1128.214787,8.986428793,-0.843526189,4.914977491,4.071451302,1.686347062,0.592997742,25.8
00004325_LB-C,C[C@H](c1ccccc1)N1[C]N2CC[C@@H](F)C2=N1,130.2085724,3.596124411,-0.316,0.04872,-8.5988024,1.325739408,-3.636531496,9.924541808,0.666245434,1.500948374,14.15978907,2.703180476,1.521317747,2.714851523,13.23524386,15.23392877,-767.886611,-767.573247,-767.839794,8.52707315,-1.273956114,4.900514632,3.626558518,1.3418924,0.745216233,25.7
00004326_LB-C,C[C@H](c1ccccc1)N1[C]N2CC[C@@H](c3ccccc3)C2=N1,13.73711777,-8.618250847,-0.30754,0.04524,-8.368593956,1.231043736,-3.56877511,9.599637692,0.663366483,1.507462354,14.18114607,2.93338892,1.639731658,2.919821477,13.35365777,15.43889872,-899.68877,-899.386962,-899.646394,8.212618211,-1.153110286,4.682864249,3.529753962,1.330292997,0.751714098,25.6
00004327_LB-C,C[C@H](c1ccccc1)N1[C]OC(C#N)=N1,122.5333786,-113.5554657,-0.34203,-0.01675,-9.307115142,-0.45579095,-4.881453046,8.851324192,1.346046271,0.742916512,11.67447509,1.994867734,1.463493967,1.577633487,13.17742008,14.09671073,-663.980252,-663.632978,-663.993763,9.449811724,0.367653225,4.541079249,4.908732474,2.653075754,0.376921013,30.9
00004328_LB-C,C[C@H](c1ccccc1)N1[C]OC(C(F)(F)F)=N1,116.2005997,-112.0975723,-0.33875,0.02377,-9.21786175,0.646814978,-4.285523386,9.864676728,0.930882542,1.074249387,12.76079648,2.084121126,1.46558151,1.588204371,13.17950762,14.10728162,-908.847515,-908.50952,-908.822151,9.197317143,-0.69018995,4.943753546,4.253563597,1.829865011,0.546488399,30.7
00004329_LB-C,C[C@H](c1ccccc1)N1[C]OC(CCO)=N1,111.0481262,-39.99391174,-0.33182,0.04446,-9.029286748,1.209818844,-3.909733952,10.23910559,0.746452873,1.339669303,13.63101297,2.272696128,1.514955778,2.301303393,13.22888189,14.82038064,-725.619498,-725.286556,-725.57663,9.059817939,-1.166498295,5.113158117,3.946659822,1.523141217,0.656537942,23.9
00004330_LB-C,C[C@H](c1ccccc1)N1[C]OC(Cc2ccccc2)=N1,68.09555817,-51.32688522,-0.32677,0.04167,-8.891869178,1.133899038,-3.87898507,10.02576822,0.750392631,1.332635688,13.60795228,2.410113698,1.590350333,2.365597663,13.30427645,14.88467491,-842.129638,-841.802334,-842.083548,8.906400066,-1.254173426,5.080286746,3.82611332,1.440779219,0.694068867,23.9
00004332_LB-C,C[C@H](c1ccccc1)N1[C]OC(F)=N1,122.8048859,-113.690567,-0.33561,0.03931,-9.132417954,1.069680134,-4.03136891,10.20209809,0.796499659,1.255493319,13.35503018,2.169564922,1.411459072,1.564036593,13.12538519,14.08311384,-671.004851,-670.669532,-670.965904,9.124499437,-1.059802396,5.092150916,4.03234852,1.596558592,0.626347198,30.5
00004333_LB-C,C[C@H](c1ccccc1)N1[C]OC(c2ccccc2)=N1,74.11474609,-75.86105347,-0.32123,0.00477,-8.741118022,0.129798378,-4.305659822,8.8709164,1.04491496,0.957015679,12.3764293,2.560864854,1.567577478,1.653636075,13.28150359,14.17271332,-802.815431,-802.497167,-802.814503,8.66040901,-0.025252179,4.342830594,4.317578415,2.146236535,0.465931869,30.6
00004334_LB-C,C[C@H](c1ccccc1)N1[C]OC=N1,122.836319,-113.7282028,-0.33151,0.04378,-9.020851214,1.191315092,-3.914768061,10.21216631,0.750350538,1.332710445,13.60819738,2.281131662,1.411274846,1.581655694,13.12520096,14.10073294,-571.75407,-571.422874,-571.710551,9.012306834,-1.184212917,5.098259875,3.914046959,1.502450245,0.665579445,30.7
00004335_LB-C,C[C@H](c1ccccc1)N1[C]SC(C#N)=C1C#N,128.6853638,-99.67668915,-0.34451,-0.04337,-9.374599414,-1.180158418,-5.277378916,8.194440996,1.699367183,0.588454343,11.16804917,1.927383462,1.527612714,2.013304394,13.24153883,14.53238164,-1063.164073,-1062.826548,-1063.209956,9.184527785,1.248540666,3.967993559,5.216534226,3.428965914,0.291633112,26.9
00004336_LB-C,C[C@H](c1ccccc1)N1[C]SC(C(F)(F)F)=C1C(F)(F)F,91.6904068,-26.22258759,-0.33375,0.00081,-9.08180475,0.022041234,-4.529881758,9.103845984,1.126986813,0.887321829,12.14792822,2.220178126,1.535059799,1.622493292,13.24898591,14.14157054,-1552.880334,-1552.544204,-1552.883279,9.146567882,0.080137573,4.533215154,4.613352727,2.347453481,0.425993532,28.1
00004337_LB-C,C[C@H](c1ccccc1)N1[C]SC(CCO)=C1CCO,33.44052124,110.3571854,-0.29436,0.04734,-8.009947704,1.288187676,-3.360880014,9.29813538,0.607407507,1.646341193,14.63647986,3.292035172,1.603919136,3.247080507,13.31784525,15.76615775,-1186.419839,-1186.136937,-1186.375626,7.698159483,-1.203097628,4.450628555,3.247530927,1.184827827,0.844004485,33.8
00004338_LB-C,C[C@H](c1ccccc1)N1[C]SC(Cc2ccccc2)=C1Cc1ccccc1,-51.79999161,-42.3615036,-0.30116,0.04072,-8.194985224,1.108048208,-3.543468508,9.303033432,0.674842736,1.481826723,14.09709605,3.106997652,1.718364973,1.846816121,13.43229109,14.36589337,-1419.442693,-1419.144686,-1419.405124,8.10918768,-1.022305087,4.565746383,3.543441297,1.375019019,0.727262668,35.1
00004339_LB-C,C[C@H](c1ccccc1)N1[C]SC(Cl)=C1Cl,130.7388458,-104.9184265,-0.3224,0.03028,-8.77295536,0.823961192,-3.974497084,9.596916552,0.823005336,1.21505895,13.22246042,2.529027516,1.432257362,1.564702552,13.14618348,14.0837798,-1797.904453,-1797.582539,-1797.867851,8.75973062,-0.995991663,4.877861141,3.881869478,1.544622757,0.647407269,26.7
00004341_LB-C,C[C@H](c1ccccc1)N1[C]SC(c2ccccc2)=C1c1ccccc1,-44.31839371,-47.6849823,-0.29622,0.0164,-8.060560908,0.44626696,-3.807146974,8.506827868,0.851925554,1.173811486,13.08722482,3.241421968,1.671182105,1.938270858,13.38510822,14.4573481,-1340.810771,-1340.521008,-1340.801494,7.884856898,-0.252440158,4.068648528,3.81620837,1.789715458,0.558748038,33.1
00004342_LB-C,C[C@H](c1ccccc1)N1[C]SC=C1,126.7754288,-101.3739471,-0.30848,0.03865,-8.394172672,1.05172061,-3.671226031,9.445893282,0.713426468,1.40168615,13.83434392,2.907810204,1.422620824,1.625663889,13.13654694,14.14474114,-878.698737,-878.368335,-878.661622,8.990700983,-1.009951111,5.000326047,3.990374936,1.592205386,0.628059677,25.9
00004343_LB-C,C[C@H]1CCC2=CS[C]N21,5.0745368,-180.8734741,-0.30434,0.05358,-8.281517476,1.457986812,-3.411765332,9.739504288,0.597573672,1.673433832,14.72530689,3.0204654,1.306754731,3.016056539,13.02068085,15.53513379,-725.079545,-724.77782,-725.025287,8.210359665,-1.476436141,4.843397903,3.366961762,1.170297355,0.854483688,25.6
00004344_LB-C,C[C@H]1CCN2[C]SC=C12,5.048667908,-180.7930756,-0.30418,0.05324,-8.277163652,1.448734936,-3.414214358,9.725898588,0.599269033,1.668699607,14.70978507,3.024819224,1.307255831,1.61439425,13.02118195,14.1334715,-725.076057,-724.754597,-725.022162,8.747376644,-1.466558403,5.106967524,3.64040912,1.297499789,0.770713035,23.6
00004345_LB-C,C[C@H]1COC2=NN(C)[C]N21,-3.838067532,-188.5490265,-0.31271,0.08898,-8.509276894,2.421270372,-3.044003261,10.93054727,0.423855989,2.359291894,16.97398892,2.792705982,1.317085713,1.52601051,13.03101183,14.04508776,-473.485007,-473.160181,-473.397205,8.838970216,-2.389215343,5.61409278,3.224877437,0.92622574,1.07965041,25.6
00004346_LB-C,C[C@H]1COC2=NN(C3CCCCC3)[C]N21,-75.14738464,125.7898407,-0.31001,0.09164,-8.435806114,2.493652696,-2.971076709,10.92945881,0.403830462,2.476286692,17.35757281,2.866176762,1.52615149,1.665829724,13.2400776,14.18490697,-668.869583,-668.554862,-668.783278,8.563999019,-2.348479877,5.456239448,3.107759571,0.885057341,1.129870297,25.9
00004347_LB-C,C[C@H]1COC2=NN(Cc3ccccc3)[C]N21,108.1173935,-48.45181274,-0.31507,0.05268,-8.573495798,1.433496552,-3.569999623,10.00699235,0.636799593,1.570352763,14.38734112,2.728487078,1.496941155,2.668956101,13.21086727,15.18803335,-704.535433,-704.222517,-704.483937,8.514882442,-1.401278254,4.958080348,3.556802094,1.275780166,0.783834102,29.1
00004348_LB-C,C[C@H]1COC2=NN(Cc3ccccn3)[C]N21,100.2681656,-95.77474976,-0.31841,0.03628,-8.664381874,0.987229592,-3.838576141,9.651611466,0.763326769,1.310054934,13.53391811,2.637601002,1.485807079,1.597663094,13.19973319,14.11674034,-720.575162,-720.251025,-720.538307,8.820221562,-1.002876147,4.911548854,3.908672707,1.555285592,0.642968729,27.8
00004349_LB-C,C[C@H]1COC2=NN([C@H](C)C3CCCCC3)[C]N21,-56.80685043,152.2296753,-0.31069,0.08875,-8.454309866,2.41501175,-3.019649058,10.86932162,0.4194503,2.384072676,17.0552362,2.84767301,1.599007768,1.719532074,13.31293388,14.23860932,-747.493992,-747.178836,-747.411623,8.575835978,-2.241375807,5.408605893,3.167230086,0.927350469,1.078340966,28.3
00004350_LB-C,C[C@H]1COC2=NN([C@H](C)c3cccc4ccccc34)[C]N21,45.79541016,-19.4348259,-0.28443,0.01875,-7.739738502,0.51021375,-3.614762376,8.249952252,0.791914101,1.26276322,13.37886558,3.562244374,1.611855844,1.790349768,13.32578196,14.30942701,-897.491693,-897.181297,-897.476776,8.446309714,-0.405912454,4.426111084,4.02019863,1.82575592,0.547718339,31.3
00004351_LB-C,C[C@H]1COC2=NN([C@H](C)c3ccccc3)[C]N21,120.0973053,15.77590847,-0.31269,0.05669,-8.508732666,1.542614266,-3.4830592,10.05134693,0.603486352,1.657038301,14.67155183,2.79325021,1.53285145,2.773081485,13.24677756,15.29215873,-743.854054,-743.544268,-743.799542,8.42971076,-1.483347837,4.956529299,3.473181462,1.21687866,0.821774621,27.9
00004352_LB-C,C[C@H]1COC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,104.0068283,-125.8695526,-0.32401,0.01809,-8.816765714,0.492254226,-4.162255744,9.30901994,0.930515403,1.074673237,12.76218613,2.485217162,1.477104202,1.577334924,13.19103032,14.09641217,-2044.038901,-2043.708265,-2044.023854,8.99706845,-0.409449936,4.703259193,4.293809257,1.960002328,0.510203476,29.7
00004353_LB-C,C[C@H]1COC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,96.59716797,-131.9393005,-0.33219,0.0214,-9.039354966,0.58232396,-4.228515503,9.621678926,0.929169613,1.076229772,12.76728945,2.26262791,1.465813909,2.237609515,13.17974002,14.75668676,-1161.449976,-1161.120296,-1161.429671,8.971054352,-0.552527477,4.761790915,4.209263438,1.860423841,0.537511925,29.4
00004354_LB-C,C[C@H]1COC2=NN(c3c(F)cccc3F)[C]N21,107.2369232,-119.8727493,-0.31973,0.03463,-8.700300922,0.942330782,-3.87898507,9.642631704,0.780208435,1.281708779,13.44098125,2.601681954,1.457781183,2.524253426,13.1717073,15.04333067,-863.717689,-863.400495,-863.68413,8.631292812,-0.913187373,4.772240092,3.85905272,1.560303715,0.640900864,29.2
00004355_LB-C,C[C@H]1COC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,82.09506226,138.7726898,-0.28709,0.04269,-7.812120826,1.161654666,-3.32523308,8.973775492,0.616082665,1.623158802,14.56047314,3.48986205,1.71833681,1.91714384,13.43226292,14.43622109,-979.757699,-979.479884,-979.723976,7.559735091,-0.917650042,4.238692567,3.321042524,1.301028946,0.768622407,35.7
00004356_LB-C,C[C@H]1COC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,95.27796173,-21.17760849,-0.32232,0.01007,-8.770778448,0.274018798,-4.248379825,9.044797246,0.997741057,1.002264057,12.52478246,2.531204428,1.561418607,1.656445946,13.27534472,14.17552319,-1339.427644,-1339.110153,-1339.422287,8.639374597,-0.14577147,4.392573034,4.246801564,2.052933825,0.487107761,33.1
00004357_LB-C,C[C@H]1COC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,103.8324051,-116.5635681,-0.31086,0.02112,-8.458935804,0.574704768,-3.942115518,9.033640572,0.860133555,1.162610149,13.05049966,2.843047072,1.46908876,1.645665417,13.18301487,14.16474266,-1584.441839,-1584.136286,-1584.426886,8.314524904,-0.406892064,4.360708484,3.95381642,1.792445464,0.55789703,32.4
00004358_LB-C,C[C@H]1COC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,106.8922272,-120.9970016,-0.30883,0.02504,-8.403696662,0.681373456,-3.861161603,9.085070118,0.820498286,1.218771589,13.23463283,2.898286214,1.466979645,1.620016388,13.18090576,14.13909363,-962.972006,-962.6647,-962.950953,8.362226488,-0.572881604,4.467554046,3.894672442,1.697626181,0.589057833,31
00004359_LB-C,C[C@H]1COC2=NN(c3cc(F)cc(F)c3)[C]N21,106.7879028,-119.7421112,-0.30993,0.02558,-8.433629202,0.696067612,-3.868780795,9.129696814,0.819713138,1.219938969,13.23846025,2.868353674,1.465954038,1.647084922,13.17988015,14.16616217,-863.731149,-863.423545,-863.709463,8.370335486,-0.59010642,4.480220953,3.890114533,1.688866602,0.592113077,31.9
00004360_LB-C,C[C@H]1COC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,94.29055023,-109.0432205,-0.33383,-0.04556,-9.083981662,-1.239751384,-5.161866523,7.844230278,1.698373521,0.588798628,11.16917795,2.218001214,1.577076198,1.612847975,13.29100231,14.13192522,-1074.25977,-1073.931337,-1074.305036,8.937121736,1.231751232,3.852685252,5.084436484,3.354996927,0.298062866,33.2
00004361_LB-C,C[C@H]1COC2=NN(c3ccc(Br)cc3)[C]N21,102.9044113,-113.6756668,-0.2963,0.02924,-8.06273782,0.795661336,-3.633538242,8.858399156,0.745202374,1.341917357,13.63838354,3.239245056,1.463232273,1.628647901,13.17715839,14.14772515,-3238.835259,-3238.542211,-3238.793483,7.974246347,-1.136783446,4.555514897,3.41873145,1.282810505,0.779538362,31.6
00004362_LB-C,C[C@H]1COC2=NN(c3ccc(C#N)cc3)[C]N21,98.52119446,-113.1328583,-0.31145,0.00154,-8.47499053,0.041905556,-4.216542487,8.516896086,1.043762326,0.958072518,12.37989429,2.826992346,1.492053957,1.64677307,13.20598007,14.16585032,-757.462311,-757.154358,-757.463781,8.379832264,0.040000758,4.169915753,4.209916511,2.125150492,0.470554911,31.7
00004363_LB-C,C[C@H]1COC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,22.79509544,94.09371948,-0.2874,0.04317,-7.82055636,1.174716138,-3.322920111,8.995272498,0.613755618,1.629312988,14.5806505,3.481426516,1.60542914,1.766121168,13.31935525,14.28519841,-822.488038,-822.206982,-822.451852,7.647927238,-0.98467172,4.316299479,3.331627759,1.285793951,0.777729588,30.7
00004364_LB-C,C[C@H]1COC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,113.2908096,-75.05391693,-0.31144,0.01854,-8.474718416,0.504499356,-3.98510953,8.979217772,0.884325248,1.130805665,12.94622419,2.82726446,1.516397558,1.657374535,13.23032367,14.17645178,-1002.325764,-1002.0184,-1002.285354,8.36380475,-1.099612674,4.731708712,3.632096038,1.394012442,0.717353712,31.6
00004365_LB-C,C[C@H]1COC2=NN(c3ccc(Cl)cc3)[C]N21,102.8932114,-113.8465424,-0.29598,0.03097,-8.054030172,0.842737058,-3.605646557,8.89676723,0.730641072,1.368661082,13.7260666,3.247952704,1.462184731,1.631333512,13.17611085,14.15041076,-1124.831553,-1124.53835,-1124.787494,7.978464114,-1.198907073,4.588685593,3.389778521,1.252057717,0.798685225,30.8
00004366_LB-C,C[C@H]1COC2=NN(c3ccc(F)cc3)[C]N21,102.1644821,-114.0111694,-0.29574,0.03886,-8.047499436,1.057435004,-3.495032216,9.10493444,0.670803852,1.490748744,14.12634815,3.25448344,1.455508191,1.638051964,13.16943431,14.15712921,-764.475188,-764.181249,-764.427741,7.998491705,-1.291099296,4.6447955,3.353696204,1.210739873,0.825941246,30.7
00004367_LB-C,C[C@H]1COC2=NN(c3ccc(O)cc3)[C]N21,102.869812,-108.7594986,-0.27898,0.0481,-7.591436372,1.30886834,-3.141284016,8.900304712,0.554344238,1.803933244,15.15316755,3.710546504,1.464064265,1.664411259,13.17799038,14.18348851,-740.452567,-740.174967,-740.409116,7.55388464,-1.182362541,4.368123591,3.185761049,1.161720044,0.860792585,30.7
00004368_LB-C,C[C@H]1COC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,96.81544495,-110.0398178,-0.31887,-0.02496,-8.676899118,-0.679196544,-4.678047831,7.997702574,1.368151123,0.730913408,11.63512123,2.625083758,1.52376555,1.635761667,13.23769166,14.15483891,-869.744284,-869.429934,-869.767631,8.55390359,0.635304556,3.959299517,4.594604073,2.665924426,0.375104407,30.9
00004369_LB-C,C[C@H]1COC2=NN(c3ccccc3)[C]N21,102.2443466,-111.4868393,-0.29508,0.04046,-8.029539912,1.100973244,-3.464283334,9.130513156,0.657206162,1.52159255,14.22747391,3.272442964,1.455067581,1.677819831,13.1689937,14.19689708,-665.220021,-664.927585,-665.183399,7.95759297,-0.996535891,4.477064431,3.48052854,1.352904242,0.739150613,30.7
00004370_LB-C,C[C@H]1COCC2=NN(C)[C]N21,-14.22196198,-185.4163513,-0.31045,0.07824,-8.44777913,2.129019936,-3.159379597,10.57679907,0.471866742,2.119242384,16.18695287,2.854203746,1.373837336,1.592541035,13.08776345,14.11161828,-512.80977,-512.470734,-512.73319,9.22564421,-2.083849012,5.654746611,3.570897599,1.127487272,0.886927972,29.4
00004371_LB-C,C[C@H]1COCC2=NN(C3CCCCC3)[C]N21,-61.66514587,132.6742249,-0.3078,0.08057,-8.37566892,2.192422498,-3.091623211,10.56809142,0.452216663,2.211329394,16.48887307,2.926313956,1.563181237,2.89267753,13.27710735,15.41175478,-708.184205,-707.879721,-708.108931,8.285435918,-2.048310924,5.166873421,3.118562497,0.941133182,1.062548871,29.7
00004372_LB-C,C[C@H]1COCC2=NN(Cc3ccccc3)[C]N21,120.2973251,16.27566719,-0.31281,0.05027,-8.511998034,1.367917078,-3.572040478,9.879915112,0.645727875,1.548639975,14.31615269,2.789984842,1.537590724,2.739967304,13.25151684,15.25904455,-743.860089,-743.551155,-743.811216,8.406526648,-1.329902752,4.8682147,3.538311948,1.285856542,0.777691731,32.2
00004373_LB-C,C[C@H]1COCC2=NN(Cc3ccccn3)[C]N21,117.2953949,-32.74146271,-0.31582,0.03326,-8.593904348,0.905051164,-3.844426592,9.498955512,0.777960051,1.285413048,13.45312622,2.708078528,1.527257264,2.664873806,13.24118338,15.18395105,-759.899778,-759.587242,-759.866124,8.50454211,-0.915772456,4.710157283,3.794384827,1.528330728,0.65430864,30.8
00004374_LB-C,C[C@H]1COCC2=NN([C@H](C)C3CCCCC3)[C]N21,-43.50462341,161.225235,-0.30879,0.08206,-8.402608206,2.232967484,-3.084820361,10.63557569,0.447371959,2.235276441,16.56738683,2.89937467,1.627981677,1.765715175,13.34190779,14.28479242,-786.817038,-786.492101,-786.741015,8.841990682,-2.068692262,5.455341472,3.38664921,1.051207604,0.951286879,33.9
00004375_LB-C,C[C@H]1COCC2=NN([C@H](C)c3cccc4ccccc34)[C]N21,12.53944111,-3.451309919,-0.28664,0.01679,-7.799875696,0.456879406,-3.671498145,8.256755102,0.816295171,1.225047061,13.25520785,3.50210718,1.643430284,1.831558898,13.3573564,14.35063614,-936.815148,-936.53197,-936.802361,7.705669829,-0.347952172,4.026811001,3.678858829,1.680486405,0.595065808,38.9
00004376_LB-C,C[C@H]1COCC2=NN([C@H](C)c3ccccc3)[C]N21,81.0515976,34.53138733,-0.31176,0.05465,-8.483426064,1.48710301,-3.498161527,9.970529074,0.613665232,1.629552968,14.58143731,2.818556812,1.572069271,2.757651669,13.28599539,15.27672892,-783.179009,-782.872586,-783.126682,8.338198822,-1.423890928,4.881044875,3.457153947,1.224319149,0.816780495,35.7
00004377_LB-C,C[C@H]1COCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,119.458107,-65.99538422,-0.32122,0.01724,-8.740845908,0.469124536,-4.135860686,9.209970444,0.928631841,1.076853018,12.76933285,2.561136968,1.518301879,2.527517479,13.23222799,15.04659472,-2083.363737,-2083.048665,-2083.351265,8.573550221,-0.339380581,4.456465401,4.11708482,1.901774825,0.525824607,33.6
00004378_LB-C,C[C@H]1COCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,104.2301407,-74.27071381,-0.33085,0.01988,-9.00289169,0.540962632,-4.230964529,9.543854322,0.937831836,1.066289244,12.73469804,2.299091186,1.509238787,2.324494785,13.2231649,14.84357203,-1200.774617,-1200.447714,-1200.756209,8.895488294,-0.500907451,4.698197873,4.197290421,1.874894093,0.53336346,30.9
00004379_LB-C,C[C@H]1COCC2=NN(c3c(F)cccc3F)[C]N21,117.691597,-75.31555176,-0.31738,0.0334,-8.636354132,0.90886076,-3.863746686,9.545214892,0.781990695,1.278787595,13.43140374,2.665628744,1.501159555,2.625303195,13.21508567,15.14438044,-903.042505,-902.729262,-903.010525,8.52378057,-0.870220572,4.697000571,3.826779999,1.55889327,0.641480734,33
00004380_LB-C,C[C@H]1COCC2=NN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C]N21,90.92293549,127.7957306,-0.29564,0.04121,-8.044778296,1.121381794,-3.461698251,9.16616009,0.653673657,1.529815358,14.25443354,3.25720458,1.743249769,1.919588578,13.45717588,14.43866582,-1019.08246,-1018.797066,-1019.050236,7.765970292,-0.876860154,4.321415223,3.444555069,1.372809486,0.728433195,36.4
00004381_LB-C,C[C@H]1COCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,82.65006256,-7.815077305,-0.33247,0.00686,-9.046974158,0.186670204,-4.430151977,9.233644362,1.062757334,0.940948576,12.32375104,2.255008718,1.595288383,1.673790056,13.3092145,14.1928673,-1378.751911,-1378.425654,-1378.74997,8.87790973,-0.052817327,4.465363529,4.412546201,2.180176805,0.458678396,34.6
00004382_LB-C,C[C@H]1COCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,108.9089432,-52.69498062,-0.31906,0.01794,-8.682069284,0.488172516,-4.096948384,9.1702418,0.915187758,1.092671959,12.82119747,2.619913592,1.512425009,1.665477268,13.22635112,14.18455451,-1623.766003,-1623.45316,-1623.75434,8.51289601,-0.317366558,4.415131284,4.097764726,1.901605487,0.525871432,32.9
00004383_LB-C,C[C@H]1COCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,116.7000351,-75.28283691,-0.31656,0.02154,-8.614040784,0.586133556,-4.013953614,9.20017434,0.875625995,1.142040102,12.98305787,2.687942092,1.511571202,1.642282019,13.22549732,14.16135927,-1002.296412,-1001.981928,-1002.27886,8.557549918,-0.477614493,4.517582205,4.039967712,1.806424142,0.553579847,32.4
00004384_LB-C,C[C@H]1COCC2=NN(c3cc(F)cc(F)c3)[C]N21,117.5246582,-75.09079742,-0.31851,0.0223,-8.667103014,0.60681422,-4.030144397,9.273917234,0.875685185,1.141962907,12.98280478,2.634879862,1.509189267,1.668209412,13.22311538,14.18728666,-903.055276,-902.739871,-903.036877,8.582611617,-0.500662549,4.541637083,4.040974534,1.797752098,0.55625022,34.7
00004385_LB-C,C[C@H]1COCC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,98.64471436,-53.28749084,-0.3446,-0.04851,-9.37704844,-1.320025014,-5.348536727,8.057023426,1.775273796,0.563293393,11.08555546,1.924934436,1.615648416,1.627194798,13.32957453,14.14627204,-1113.583834,-1113.246082,-1113.632195,9.190704773,1.315970515,3.937367129,5.253337644,3.504569869,0.285341722,34.6
00004386_LB-C,C[C@H]1COCC2=NN(c3ccc(Br)cc3)[C]N21,108.2880859,-51.57742691,-0.30288,0.0261,-8.241788832,0.71021754,-3.765785646,8.952006372,0.792064982,1.262522675,13.37807692,3.060194044,1.503503798,1.650290243,13.21742991,14.16936749,-3278.159542,-3277.860237,-3278.139463,8.144508077,-0.546377701,4.345442889,3.799065188,1.66069336,0.602158125,32.2
00004387_LB-C,C[C@H]1COCC2=NN(c3ccc(C#N)cc3)[C]N21,106.0687561,-52.63924026,-0.31949,-0.00191,-8.693770186,-0.051973774,-4.37287198,8.641796412,1.10636773,0.903858612,12.20214638,2.60821269,1.534278308,1.664742678,13.24820442,14.18381992,-796.786276,-796.470895,-796.791348,8.581958543,0.138016221,4.221971161,4.359987382,2.251257676,0.444196153,32.2
00004388_LB-C,C[C@H]1COCC2=NN(c3ccc(C(C)(C)C)cc3)[C]N21,-34.31750107,120.5046234,-0.29418,0.04009,-8.005049652,1.090905026,-3.457072313,9.095954678,0.656959572,1.522163681,14.22934644,3.296933224,1.638972805,1.784755409,13.35289892,14.30383266,-861.812798,-861.525828,-861.760768,7.808855458,-1.415809142,4.6123323,3.196523158,1.107656565,0.90280691,32.1
00004389_LB-C,C[C@H]1COCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,102.5387039,-10.10895157,-0.32042,0.01518,-8.719076788,0.413069052,-4.153003868,9.13214584,0.94432576,1.058956604,12.71065694,2.582906088,1.557253985,1.675280518,13.2711801,14.19435776,-1041.64989,-1041.334594,-1041.613744,8.579645574,-0.983583264,4.781614419,3.798031155,1.508386017,0.662960269,32.3
00004390_LB-C,C[C@H]1COCC2=NN(c3ccc(Cl)cc3)[C]N21,108.5199432,-51.68928909,-0.30281,0.0277,-8.239884034,0.75375578,-3.743064127,8.993639814,0.778913174,1.283840143,13.44796923,3.062098842,1.508109373,1.653411322,13.22203549,14.17248857,-1164.156024,-1163.85641,-1164.116479,8.1529164,-1.076074813,4.614495606,3.538420793,1.356640333,0.737115045,34.6
00004391_LB-C,C[C@H]1COCC2=NN(c3ccc(F)cc3)[C]N21,107.8661957,-51.52271271,-0.30306,0.0357,-8.246686884,0.97144698,-3.637619952,9.218133864,0.717730894,1.393279861,13.80678272,3.055295992,1.503843646,1.661192042,13.21776976,14.18026929,-803.799837,-803.499146,-803.75729,8.182223077,-1.157763436,4.669993257,3.512229821,1.320746909,0.757147333,32.2
00004392_LB-C,C[C@H]1COCC2=NN(c3ccc(O)cc3)[C]N21,107.0204773,-45.23649597,-0.28477,0.04483,-7.748990378,1.219887062,-3.264551658,8.96887744,0.594126612,1.68314292,14.7571395,3.552992498,1.509493889,1.69380143,13.22342,14.21287868,-779.777352,-779.494363,-779.737141,7.700526875,-1.094197605,4.39736224,3.303164635,1.240618353,0.806049658,32.2
00004393_LB-C,C[C@H]1COCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,101.148468,-53.19026566,-0.3284,-0.0279,-8.93622376,-0.75919806,-4.84771091,8.1770257,1.436971212,0.695908165,11.52035162,2.365759116,1.564108448,1.654175217,13.27803456,14.17325246,-909.068425,-908.745681,-909.094895,8.782316082,0.720285758,4.031015162,4.75130092,2.80014581,0.35712426,32.3
00004394_LB-C,C[C@H]1COCC2=NN(c3ccccc3)[C]N21,108.5735168,-48.88080215,-0.30296,0.03706,-8.243965744,1.008454484,-3.61775563,9.252420228,0.707282823,1.413861566,13.87426274,3.058017132,1.502539035,1.698458757,13.21646515,14.217536,-704.544636,-704.245067,-704.490726,8.151691887,-1.466966574,4.80932923,3.342362656,1.161428922,0.86100835,34.6
00004395_LB-C,C[C@H]1COCC2=NS[C]N21,5.13991642,-183.7058105,-0.32291,0.03374,-8.786833174,0.918112636,-3.934360269,9.70494581,0.797489807,1.253934522,13.34991945,2.515149702,1.326610302,1.660802099,13.04053642,14.17987935,-816.341964,-815.982505,-816.306545,9.781382633,-0.963800577,5.372591605,4.408791028,1.808944338,0.552808607,29
00004396_LB-C,C[C@H]1C[C@H](C#N)C2=CS[C]N21,5.603999615,-181.0429688,-0.32084,0.03639,-8.730505576,0.990222846,-3.870141365,9.720728422,0.770415217,1.298001361,13.49439877,2.5714773,1.346029252,1.558844949,13.05995537,14.07792219,-817.312828,-816.972294,-817.27662,9.266406888,-0.985270371,5.125838629,4.140568258,1.672341517,0.597963986,25.5
00004397_LB-C,C[C@H]1C[C@H](C(C)(C)C)N2[C]SC=C12,-79.93037415,144.943161,-0.30089,0.05355,-8.187638146,1.45717047,-3.365233838,9.644808616,0.587092976,1.703307723,14.82325264,3.11434473,1.508465442,3.037776942,13.22239156,15.55685419,-882.348465,-882.054247,-882.297646,8.006083685,-1.382856137,4.694469911,3.311613774,1.168053689,0.856125031,31.6
00004398_LB-C,C[C@H]1C[C@H](C(F)(F)F)C2=CS[C]N21,7.011929035,-179.9664307,-0.31588,0.04111,-8.595537032,1.118660654,-3.738438189,9.714197686,0.719355347,1.390133547,13.79646709,2.706445844,1.377806516,2.717203616,13.09173263,15.23628086,-1062.185699,-1061.87317,-1062.14432,8.504351631,-1.125980521,4.815166076,3.689185555,1.413252404,0.707587687,25.6
00004399_LB-C,C[C@H]1C[C@H](C(F)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-21.54456139,-10.52000904,-0.2926,0.03615,-7.96205564,0.98369211,-3.489181765,8.94574775,0.680456778,1.469601056,14.05701249,3.339927236,1.635292839,2.808838266,13.34921895,15.32791551,-1325.743765,-1325.461949,-1325.711804,7.668607902,-0.869703555,4.269155729,3.399452174,1.353461412,0.738846332,53.9
00004400_LB-C,C[C@H]1C[C@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]SC=C12,155.1632538,-15.47954845,-0.32108,-0.01239,-8.737036312,-0.337149246,-4.537092779,8.399887066,1.225326646,0.816108916,11.91444667,2.564946564,1.772289286,2.430193355,13.4862154,14.9492706,-2650.133723,-2649.82596,-2650.153851,8.374662098,0.547711059,3.913475519,4.461186579,2.542776311,0.393270928,58.7
00004401_LB-C,C[C@H]1C[C@H](C(O)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-22.47545052,-9.074994087,-0.29672,0.04502,-8.074166608,1.225057228,-3.42455469,9.299223836,0.630567402,1.58587329,14.43822735,3.227816268,1.643513026,2.782104826,13.35743914,15.30118207,-1301.718193,-1301.433076,-1301.678021,7.758432734,-1.093136361,4.425784547,3.332648186,1.254754249,0.796968809,54.6
00004402_LB-C,C[C@H]1C[C@H](C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-172.0378723,-12.14097691,-0.30091,0.03842,-8.188182374,1.045461988,-3.571360193,9.233644362,0.690659783,1.447890878,13.98583262,3.113800502,1.751730236,2.917983871,13.46565635,15.43706112,-1710.463493,-1710.176317,-1710.432145,7.814461006,-0.853022967,4.333741987,3.48071902,1.397799515,0.715410178,57.5
00004403_LB-C,C[C@H]1C[C@H](C(c2ccccc2)c2ccccc2)N2[C]SC=C12,-21.84073257,-9.047357559,-0.29227,0.04057,-7.953075878,1.103966498,-3.42455469,9.057042376,0.647428506,1.54457209,14.30281556,3.348906998,1.634270954,2.665603177,13.34819707,15.18468042,-1226.49168,-1226.209565,-1226.455086,7.676744111,-0.995773972,4.336259041,3.34048507,1.286689794,0.777188103,52.8
00004404_LB-C,C[C@H]1C[C@H](C)N2[C]SC=C12,2.904489279,-174.7166595,-0.30343,0.05457,-8.256755102,1.484926098,-3.385914502,9.7416812,0.588420868,1.699463861,14.81064999,3.045227774,1.367409503,3.036202756,13.08133562,15.55528,-764.397956,-764.098394,-764.343949,8.151501407,-1.46960608,4.810553743,3.340947663,1.160150358,0.86195724,28.2
00004405_LB-C,C[C@H]1C[C@H](C2CCCCC2)N2[C]SC=C12,-68.82839966,149.7402039,-0.30052,0.05245,-8.177569928,1.42723793,-3.375165999,9.604807858,0.593023082,1.686275003,14.76740847,3.124412948,1.559620932,3.002470312,13.27354705,15.52154756,-959.767707,-959.475003,-959.718444,7.964885626,-1.340515198,4.652700412,3.312185214,1.178946624,0.848214821,32.8
00004406_LB-C,C[C@H]1C[C@H](CCO)C2=CS[C]N21,-106.2721176,138.0049744,-0.30765,0.05006,-8.37158721,1.362202684,-3.504692263,9.733789894,0.630939644,1.584937656,14.43515974,2.930395666,1.439169643,1.660844655,13.15309576,14.1799219,-878.936807,-878.614707,-878.888116,8.76479194,-1.324950277,5.044871109,3.719920831,1.371473195,0.729142942,28.1
00004407_LB-C,C[C@H]1C[C@H](COc2ccccc2)N2[C]SC=C12,81.94022369,17.51173019,-0.30152,0.04618,-8.204781328,1.256622452,-3.474079438,9.46140378,0.637813808,1.567855678,14.37915407,3.097201548,1.538509691,1.73872827,13.25243581,14.25780552,-1070.665191,-1070.364795,-1070.621956,8.174195714,-1.176484879,4.675340297,3.498855418,1.309208363,0.763820358,31.2
00004408_LB-C,C[C@H]1C[C@H](Cc2ccccc2)C2=CS[C]N21,82.85020447,17.34917831,-0.30215,0.04086,-8.22192451,1.111857804,-3.555033353,9.333782314,0.67701719,1.47706737,14.08149185,3.080058366,1.52555376,1.73809297,13.23947988,14.25717022,-995.448984,-995.136084,-995.409707,8.51444706,-1.068782158,4.791614609,3.722832451,1.446222473,0.691456549,25.6
00004409_LB-C,C[C@H]1C[C@H](Cc2ccccc2)N2[C]SC=C12,82.85385895,17.34308815,-0.30501,0.04283,-8.299749114,1.165464262,-3.567142426,9.465213376,0.67217212,1.487714188,14.11639893,3.002233762,1.526225258,1.734183193,13.24015137,14.25326044,-995.449082,-995.131164,-995.40697,8.650993865,-1.145926477,4.898460171,3.752533694,1.437340372,0.695729432,26
00004410_LB-C,C[C@H]1C[C@H](Cl)C2=CS[C]N21,5.438971519,-181.6101532,-0.31443,0.03442,-8.556080502,0.936616388,-3.809732057,9.49269689,0.764485505,1.308069275,13.52740784,2.745902374,1.313515418,2.740694653,13.02744153,15.2597719,-1184.687255,-1184.376546,-1184.652263,8.454826883,-0.952181309,4.703504096,3.751322787,1.49595093,0.668471124,25.7
00004411_LB-C,C[C@H]1C[C@H](F)C2=CS[C]N21,5.707882404,-181.4007568,-0.31416,0.03932,-8.548733424,1.069952248,-3.739390588,9.618685672,0.726868641,1.3757644,13.74935582,2.753249452,1.317080974,1.574659878,13.03100709,14.09373712,-824.329849,-823.994471,-824.288989,9.126104909,-1.111857804,5.118981357,4.007123553,1.568382267,0.63759966,25.6
00004412_LB-C,C[C@H]1C[C@H](c2ccccc2)C2=CS[C]N21,87.91188812,-35.68551636,-0.3048,0.041,-8.29403472,1.1156674,-3.58918366,9.40970212,0.684518977,1.460879878,14.02841888,3.007948156,1.487701319,2.983410472,13.20162743,15.50248772,-956.130853,-955.83192,-956.091934,8.134385436,-1.059040477,4.596712956,3.53767248,1.361312605,0.734585132,25.5
00004413_LB-C,C[C@H]1C[C@H](c2ccccc2)N2[C]SC=C12,87.8247757,-35.62866592,-0.30573,0.04161,-8.319341322,1.132266354,-3.593537484,9.451607676,0.683138366,1.463832292,14.03809878,2.982641554,1.480930191,1.689042281,13.19485631,14.20811953,-956.129046,-955.810381,-956.088265,8.671320781,-1.109708103,4.890514442,3.780806339,1.461451217,0.684251372,26.1
00004414_LB-C,C[C@H]1[C@H](C)N(C)[C]N1C,-108.5613251,122.2615585,-0.28297,0.10099,-7.700009858,2.748079286,-2.475965286,10.44808914,0.293374416,3.40861352,20.41433733,3.601973018,1.388082422,3.339319841,13.10200854,15.85839709,-384.654565,-384.369279,-384.557356,7.76303146,-2.645192983,5.204112221,2.558919239,0.629124372,1.589510825,26.3
00004415_LB-C,C[C@H]1[C@H](C)N(C2CCCCC2)[C]N1C1CCCCC1,64.29953766,87.55428314,-0.27759,0.09527,-7.553612526,2.592430078,-2.480591224,10.1460426,0.303238073,3.297738933,20.05081941,3.74837035,1.717043983,3.348394038,13.4309701,15.86747128,-775.400833,-775.132175,-775.311634,7.310560301,-2.427229669,4.868894985,2.441665316,0.612226135,1.63338339,46.7
00004416_LB-C,C[C@H]1[C@H](C)N(Cc2ccccc2)[C]N1Cc1ccccc1,-12.24134254,20.20064354,-0.28945,0.04822,-7.87633973,1.312133708,-3.282103011,9.188473438,0.586180079,1.705960396,14.8319498,3.425643146,1.655646147,1.837444022,13.36957226,14.35652127,-846.760697,-846.477428,-846.714848,7.708146067,-1.247615479,4.477880773,3.230265294,1.165128595,0.85827436,31.2
00004417_LB-C,C[C@H]1[C@H](C)N(Cc2ccccn2)[C]N1Cc1ccccn1,-22.88860321,107.2697525,-0.2928,0.03121,-7.96749792,0.849267794,-3.559115063,8.816765714,0.718364332,1.392051296,13.8027547,3.334484956,1.637471035,1.944435063,13.35139715,14.46351231,-878.841053,-878.555081,-878.809812,7.781698481,-0.850111347,4.315904914,3.465793567,1.39156507,0.718615336,31.8
00004418_LB-C,C[C@H]1[C@H](C)N([C@H](C)C2CCCCC2)[C]N1[C@H](C)C1CCCCC1,130.3445129,45.4946785,-0.27582,0.09493,-7.505448348,2.583178202,-2.461135073,10.08862655,0.300198735,3.331126633,20.16028568,3.796534528,1.810121724,2.887350418,13.52404784,15.40642766,-932.687659,-932.421971,-932.597063,7.229742443,-2.465243994,4.847493219,2.382249224,0.585365581,1.70833413,50.9
00004419_LB-C,C[C@H]1[C@H](C)N([C@H](C)c2cccc3ccccc23)[C]N1[C@H](C)c1cccc2ccccc12,-103.9444656,1.571721554,-0.28375,0.01394,-7.72123475,0.379326916,-3.670953917,8.100561666,0.831788166,1.202229175,13.1803962,3.580748126,1.804781781,2.182441679,13.5187079,14.70151893,-1232.672838,-1232.395044,-1232.659674,7.559163652,-0.35821087,3.958687261,3.600476391,1.637339526,0.610746876,44.2
00004420_LB-C,C[C@H]1[C@H](C)N([C@H](C)c2ccccc2)[C]N1[C@H](C)c1ccccc1,-39.90231323,30.87482262,-0.28442,0.0524,-7.739466388,1.42587736,-3.156794514,9.165343748,0.543643091,1.839442122,15.26958839,3.562516488,1.705900809,2.190882022,13.41982692,14.70995927,-925.398522,-925.115778,-925.346509,7.693860082,-1.415346548,4.554603315,3.139256767,1.081865134,0.924329631,43.8
00004421_LB-C,C[C@H]1[C@H](C)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,56.41432571,-84.04990387,-0.30499,0.01762,-8.299204886,0.479464868,-3.909870009,8.778669754,0.870694759,1.148508119,13.00426417,3.00277799,1.60417367,1.883194163,13.31809979,14.40227141,-3525.777162,-3525.473996,-3525.762012,8.249571292,-0.41225271,4.330912001,3.918659291,1.772824135,0.564071743,39.2
00004422_LB-C,C[C@H]1[C@H](C)N(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,26.44548035,-102.5821075,-0.32046,0.0179,-8.720165244,0.48708406,-4.116540592,9.207249304,0.920248051,1.086663535,12.80149801,2.581817632,1.604444808,2.260943509,13.31837092,14.78002076,-1760.599524,-1760.2871,-1760.582985,8.501494434,-0.450049345,4.475771889,4.025722544,1.810463358,0.552344788,37.2
00004423_LB-C,C[C@H]1[C@H](C)N(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,36.24355316,-54.51311493,-0.29704,0.03679,-8.082874256,1.001107406,-3.540883425,9.083981662,0.690107923,1.449048717,13.98962876,3.21910862,1.594427814,2.652815146,13.30835393,15.17189239,-1165.134574,-1164.845641,-1165.098448,7.862271436,-0.983039036,4.422655236,3.4396162,1.337540343,0.747641,37.2
00004424_LB-C,C[C@H]1[C@H](C)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C]N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1,-115.3143311,84.27548981,-0.2673,0.03928,-7.27360722,1.068863792,-3.102371714,8.342471012,0.576850087,1.733552656,14.9224149,4.028375656,1.94137239,2.133441793,13.65529851,14.65251904,-1397.207611,-1396.953156,-1397.18103,6.924076787,-0.723306223,3.823691505,3.100385282,1.256951415,0.795575699,46.8
00004425_LB-C,C[C@H]1[C@H](C)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-5.849086285,-50.22610092,-0.31168,-0.00853,-8.481249152,-0.232113242,-4.356681197,8.24913591,1.150464198,0.869214359,12.08856033,2.820733724,1.737007166,1.871644,13.45093328,14.39072125,-2116.547444,-2116.245846,-2116.563193,8.206903817,0.428552339,3.889175739,4.317728078,2.396751523,0.417231403,43.9
00004426_LB-C,C[C@H]1[C@H](C)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,50.79343414,-13.23273659,-0.2975,0.006,-8.0953915,0.1632684,-3.96606155,8.2586599,0.952312143,1.050075868,12.6815402,3.206591376,1.61610104,1.838723501,13.33002715,14.35780075,-2606.575901,-2606.288552,-2606.578999,7.819168579,0.084300917,3.867433831,3.951734748,2.018936613,0.495310251,39.8
00004427_LB-C,C[C@H]1[C@H](C)N(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,35.34502411,-53.16316223,-0.29684,0.00851,-8.077431976,0.231569014,-3.922931481,8.30900099,0.926067491,1.079834903,12.77910938,3.2245509,1.616035959,1.824860348,13.32996207,14.34393759,-1363.635494,-1363.344802,-1363.634409,7.910136289,-0.029524369,3.969830329,3.94030596,1.955500585,0.511378011,38.5
00004428_LB-C,C[C@H]1[C@H](C)N(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,35.27335358,-52.94486618,-0.29573,0.01089,-8.047227322,0.296332146,-3.875447588,8.343559468,0.900041167,1.11106029,12.8814862,3.254755554,1.612979037,1.843836721,13.32690515,14.36291397,-1165.154624,-1164.866039,-1165.150923,7.852801869,-0.100709391,3.97675563,3.876046239,1.888943632,0.529396422,38.5
00004429_LB-C,C[C@H]1[C@H](C)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,31.96274757,-40.66272736,-0.329,-0.05928,-8.9525506,-1.613091792,-5.282821196,7.339458808,1.90124371,0.525971497,10.96319037,2.349432276,1.730050477,1.802686587,13.44397659,14.32176383,-1586.210854,-1585.893081,-1586.271719,8.647048212,1.656221861,3.495413176,5.151635037,3.796309938,0.263413688,43.8
00004430_LB-C,C[C@H]1[C@H](C)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,49.62798691,-12.15142536,-0.2808,0.01676,-7.64096112,0.456063064,-3.592449028,8.097024184,0.796940316,1.254799111,13.35275413,3.661021756,1.606507938,1.864698066,13.32043405,14.38377531,-5915.361629,-5915.088917,-5915.353776,7.420875317,-0.213691124,3.817283221,3.603592096,1.70093169,0.587913087,37.7
00004431_LB-C,C[C@H]1[C@H](C)N(c2ccc(C#N)cc2)[C]N1c1ccc(C#N)cc1,51.67920685,-19.61641121,-0.30134,-0.01658,-8.199883276,-0.451165012,-4.325524144,7.748718264,1.207306711,0.828289937,11.95438386,3.1020996,1.646924642,1.84289475,13.36085076,14.361972,-952.615758,-952.322728,-952.637759,7.973756542,0.598678011,3.687539265,4.286217277,2.49104582,0.401437819,37.8
00004432_LB-C,C[C@H]1[C@H](C)N(c2ccc(C(C)(C)C)cc2)[C]N1c1ccc(C(C)(C)C)cc1,-79.90938568,43.490242,-0.26496,0.03606,-7.209932544,0.981243084,-3.11434473,8.191175628,0.592048293,1.689051403,14.77651129,4.092050332,1.80233228,2.034462473,13.51625839,14.55353972,-1082.667772,-1082.413001,-1082.641652,6.932675589,-0.710761768,3.821718679,3.110956911,1.266191171,0.789770157,37.6
00004433_LB-C,C[C@H]1[C@H](C)N(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,-0.892995358,-46.23701859,-0.29702,0.00303,-8.082330028,0.082450542,-3.999939743,8.16478057,0.979788606,1.020628321,12.58499228,3.219652848,1.67422665,1.876681558,13.38815276,14.3957588,-1442.34317,-1442.0551,-1442.346933,7.838787998,0.102396498,3.86819575,3.970592248,2.037849662,0.490713333,37.8
00004434_LB-C,C[C@H]1[C@H](C)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,49.74643326,-12.25741863,-0.27943,0.01877,-7.603681502,0.510757978,-3.546461762,8.11443948,0.775000606,1.290321572,13.4692195,3.698301374,1.605454337,1.871542195,13.31938045,14.39061944,-1687.354543,-1687.082606,-1687.343734,7.399786482,-0.294128023,3.846957252,3.55282923,1.640594723,0.609535058,37.8
00004435_LB-C,C[C@H]1[C@H](C)N(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,49.55990219,-12.08252907,-0.27657,0.02839,-7.525856898,0.772531646,-3.376662626,8.298388544,0.686991844,1.455621357,14.01117808,3.776125978,1.601019596,1.890140149,13.31494571,14.40921739,-966.641137,-966.371019,-966.619523,7.350288945,-0.5881472,3.969218072,3.381070873,1.440036808,0.694426694,37.7
00004436_LB-C,C[C@H]1[C@H](C)N(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,49.0460968,-8.109589577,-0.25802,0.04143,-7.021085428,1.127368302,-2.946858563,8.14845373,0.532860324,1.876664399,15.39162686,4.280897448,1.614103706,1.921210398,13.32802982,14.44028764,-918.595446,-918.343056,-918.561424,6.867885246,-0.925786251,3.896835748,2.971049498,1.132602923,0.882921967,37.7
00004437_LB-C,C[C@H]1[C@H](C)N(c2ccc([N+](=O)[O-])cc2)[C]N1c1ccc([N+](=O)[O-])cc1,34.02854538,-35.5016861,-0.30939,-0.03966,-8.418935046,-1.079204124,-4.749069585,7.339730922,1.536409315,0.650868222,11.37268184,2.88304783,1.670423194,1.830944179,13.38434931,14.35002143,-1177.180461,-1176.880747,-1177.219662,8.15563754,1.066714091,3.544461724,4.611175816,2.999460011,0.333393343,37.9
00004438_LB-C,C[C@H]1[C@H](C)N(c2ccccc2)[C]N1c1ccccc1,48.71532822,-10.93048477,-0.27296,0.03218,-7.427623744,0.875662852,-3.275980446,8.303286596,0.646253008,1.547381578,14.31202686,3.874359132,1.598825345,1.926980155,13.31275146,14.4460574,-768.131928,-767.866281,-768.106485,7.228626776,-0.69233965,3.960483213,3.268143563,1.348416566,0.741610586,37.7
00004439_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(C3CCCCC3)[C]N21,-165.0356903,41.94963837,-0.30037,0.0465,-8.173488218,1.2653301,-3.454079059,9.438818318,0.631999777,1.582279039,14.42644309,3.128494658,1.839970809,2.818397075,13.55389692,15.33747432,-1579.032249,-1578.743594,-1578.991563,7.854706667,-1.10712302,4.480914844,3.373791823,1.270105733,0.787336025,42.9
00004440_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(Cc3ccccc3)[C]N21,-180.8097687,28.6204319,-0.29957,0.03821,-8.151719098,1.039747594,-3.555985752,9.191466692,0.687868166,1.453766942,14.00509812,3.150263778,1.823074828,2.998823217,13.53700094,15.51790046,-1614.707016,-1614.418356,-1614.671987,7.854842724,-0.953188131,4.404015427,3.450827297,1.351971766,0.739660417,46.2
00004441_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(Cc3ccccn3)[C]N21,-189.4546814,8.608376503,-0.309,0.0338,-8.4083226,0.91974532,-3.74428864,9.32806792,0.751479167,1.330708879,13.60163497,2.893660276,1.817525855,2.660409297,13.53145197,15.17948654,-1630.742679,-1630.446726,-1630.71717,8.053295464,-0.694135603,4.373715533,3.679579931,1.547803963,0.646076651,63.6
00004442_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-202.0298004,-17.11792374,-0.3081,0.01969,-8.38383234,0.535792466,-3.924019937,8.919624806,0.863149112,1.158548373,13.03718256,2.918150536,1.805468221,2.418551864,13.51939434,14.93762911,-2954.201485,-2953.905642,-2954.19182,8.05030221,-0.262998181,4.156650196,3.893652015,1.823647083,0.548351712,52.9
00004443_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-206.4368744,-10.31986427,-0.31916,0.02136,-8.684790424,0.581235504,-4.05177746,9.266025928,0.885865241,1.128839866,12.93977904,2.617192452,1.80694929,2.310771365,13.52087541,14.82984861,-2071.622519,-2071.313152,-2071.605945,8.418309184,-0.451001744,4.434655464,3.98365372,1.789259289,0.55889049,48
00004444_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3c(F)cccc3F)[C]N21,-201.7147522,-8.420061111,-0.31029,0.0334,-8.443425306,0.90886076,-3.767282273,9.352286066,0.758767195,1.3179273,13.55972876,2.85855757,1.80415419,2.604357318,13.5180803,15.12343456,-1773.884198,-1773.587602,-1773.851456,8.070792394,-0.890955659,4.480874027,3.589918368,1.438058045,0.695382223,65.3
00004445_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-210.5925751,-0.759238958,-0.3218,0.01029,-8.75662852,0.280005306,-4.238311607,9.036633826,0.993914638,1.00612262,12.5374333,2.545354356,1.851511392,2.255638511,13.56543751,14.77471576,-2249.600835,-2249.292174,-2249.598726,8.399097935,-0.057388843,4.228243389,4.170854546,2.057122314,0.486115966,50.4
00004446_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-200.3248138,-3.309497118,-0.31276,0.02063,-8.510637464,0.561371182,-3.974633141,9.072008646,0.870684168,1.148522089,13.00430997,2.791345412,1.806980526,2.464099242,13.52090664,14.98317649,-2494.614617,-2494.311495,-2494.583041,8.248373991,-0.859227166,4.553800579,3.694573412,1.49873413,0.667229751,48.6
00004447_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-201.6730499,-2.518351316,-0.30954,0.02465,-8.423016756,0.67076101,-3.876127873,9.093777766,0.826079528,1.210537202,13.20763524,2.87896612,1.80769435,1.887560958,13.52162047,14.4066382,-1873.145444,-1872.842216,-1873.128593,8.251258399,-0.458539301,4.35489885,3.896359549,1.743050557,0.573706824,59.6
00004448_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3cc(F)cc(F)c3)[C]N21,-201.2270508,-2.779733419,-0.31189,0.02471,-8.486963546,0.672393694,-3.907284926,9.15935724,0.833403212,1.199899383,13.17275765,2.81501933,1.807099373,1.896129191,13.52102549,14.41520644,-1773.903825,-1773.598892,-1773.886965,8.297653836,-0.458784204,4.37821902,3.919434816,1.754362814,0.570007522,48.1
00004449_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-194.0935059,-3.638997316,-0.32805,-0.04282,-8.92669977,-1.165192148,-5.045945959,7.761507622,1.640246448,0.609664481,11.23758958,2.375283106,1.85960027,1.896641227,13.57352638,14.41571847,-1984.428734,-1984.106135,-1984.473132,8.778370429,1.208131737,3.785119346,4.993251083,3.29349673,0.30362866,49.6
00004450_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc(Br)cc3)[C]N21,-195.0832367,-11.16838551,-0.2999,0.02677,-8.16069886,0.728449178,-3.716124841,8.889148038,0.776766445,1.287388258,13.45960222,3.141284016,1.805183108,1.889546297,13.51910922,14.40862354,-4149.006536,-4148.713877,-4148.989416,7.963661113,-0.465859168,4.21476014,3.748900972,1.667266705,0.599784064,48.9
00004451_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc(C#N)cc3)[C]N21,-198.3267059,-1.521319866,-0.31213,0.00236,-8.493494282,0.064218904,-4.214637689,8.557713186,1.037845652,0.963534412,12.39780188,2.808488594,1.819079368,1.903575576,13.53300548,14.42265282,-1667.633949,-1667.329303,-1667.637444,8.289844164,0.095103843,4.097370161,4.192474004,2.144892648,0.466223799,49
00004452_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-206.9313049,-2.749340534,-0.31592,0.01604,-8.596625488,0.436470856,-4.080077316,9.033096344,0.921446549,1.085250144,12.79686401,2.705357388,1.829428352,2.506857538,13.54335447,15.02593478,-1912.491104,-1912.188127,-1912.465465,8.244428338,-0.697673085,4.471050711,3.773377627,1.592285531,0.628028064,66.9
00004453_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc(Cl)cc3)[C]N21,-195.0841675,-11.15993118,-0.29983,0.02819,-8.158794062,0.767089366,-3.695852348,8.925883428,0.76515253,1.306928959,13.52366916,3.143188814,1.805028922,1.891020809,13.51895504,14.41009806,-2035.003038,-2034.710227,-2034.98368,7.967797245,-0.526758281,4.247277763,3.720519482,1.629545557,0.613668023,48.9
00004454_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc(F)cc3)[C]N21,-195.1824799,-11.16822815,-0.30032,0.03534,-8.172127648,0.961650876,-3.605238386,9.133778524,0.711520637,1.405440613,13.84665346,3.129855228,1.804581792,1.8939288,13.51850791,14.41300605,-1674.646729,-1674.35299,-1674.619162,7.993049425,-0.750136664,4.371593044,3.62145638,1.500019121,0.666658168,48.7
00004455_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc(O)cc3)[C]N21,-197.5289764,-1.873846054,-0.28092,0.04253,-7.644226488,1.157300842,-3.243462823,8.80152733,0.597626451,1.673286044,14.72482234,3.657756388,1.806603415,1.9107806,13.52052953,14.42985785,-1650.625374,-1650.34945,-1650.590243,7.508278334,-0.955963693,4.232121013,3.27615732,1.268064731,0.788603275,47.7
00004456_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-196.9307404,-2.257854223,-0.3197,-0.02432,-8.69948458,-0.661781248,-4.680632914,8.037703332,1.362847294,0.733757923,11.64444737,2.602498296,1.834661832,1.889235325,13.54858795,14.40831257,-1779.917641,-1779.607822,-1779.942621,8.430608737,0.679740772,3.875433982,4.555174754,2.677070121,0.3735427,59.4
00004457_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccccc3)[C]N21,-197.7594147,-1.650389075,-0.29769,0.03782,-8.100561666,1.029135148,-3.535713259,9.129696814,0.684648598,1.460603297,14.02751207,3.20142121,1.802991168,1.919449755,13.51691728,14.438527,-1575.392797,-1575.102259,-1575.3622,7.905945733,-0.832587206,4.369266469,3.536679264,1.431373012,0.698629911,47.9
00004458_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(C3CCCCC3)[C]N21,-165.2324524,41.3344574,-0.30752,0.0315,-8.368049728,0.8571591,-3.755445314,9.225208828,0.764392968,1.308227629,13.52792703,2.933933148,1.851160976,2.459187159,13.56508709,14.9782644,-1671.256977,-1670.960848,-1671.232218,8.058084671,-0.673727053,4.365905862,3.692178809,1.56120915,0.640529169,37.8
00004459_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccc3)[C]N21,-189.7686005,12.4548111,-0.31312,0.02848,-8.520433568,0.774980672,-3.872726448,9.29541424,0.80674243,1.239553001,13.30276761,2.781549308,1.831213873,2.690617788,13.54513999,15.20969503,-1706.934837,-1706.633463,-1706.913371,8.200808464,-0.584119912,4.392464188,3.808344276,1.650950981,0.605711503,44.3
00004460_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(Cc3ccccn3)[C]N21,-189.6145172,8.270730972,-0.31182,0.02154,-8.485058748,0.586133556,-3.949462596,9.071192304,0.85976872,1.163103491,13.05211715,2.816924128,1.827328409,2.572851924,13.54125452,15.09192917,-1722.971198,-1722.672986,-1722.953685,8.114766017,-0.476553248,4.295659632,3.819106384,1.697710576,0.589028551,62.4
00004462_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-207.382843,-9.335292816,-0.32849,0.01695,-8.938672786,0.46123323,-4.238719778,9.399906016,0.9556875,1.046367144,12.66938063,2.36331009,1.815486774,1.880046728,13.52941289,14.39912397,-2163.850533,-2163.511939,-2163.838035,9.213616772,-0.340088077,4.776852424,4.436764347,2.060444423,0.485332188,45.7
00004463_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3c(F)cccc3F)[C]N21,-202.3789215,-8.272418976,-0.31618,0.02692,-8.603700452,0.732530888,-3.935584782,9.33623134,0.829501059,1.20554397,13.19126422,2.698282424,1.811723912,2.140905198,13.52565003,14.65998244,-1866.110108,-1865.804493,-1866.087443,8.316212011,-0.616746381,4.466479196,3.849732815,1.659074418,0.602745717,52.1
00004464_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-210.8387146,-3.253370523,-0.32822,0.00112,-8.931325708,0.030476768,-4.45042447,8.961802476,1.105038747,0.904945643,12.20571037,2.370657168,1.860520403,2.017449987,13.57444652,14.53652723,-2341.825282,-2341.509896,-2341.832649,8.5820946,0.200466384,4.190814108,4.391280492,2.300668064,0.434656357,58.9
00004465_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-198.7364502,-9.161259651,-0.31757,0.01755,-8.641524298,0.47756007,-4.081982114,9.119084368,0.913610254,1.094558643,12.82738323,2.660458578,1.816184853,2.058938497,13.53011097,14.57801574,-2586.840298,-2586.534823,-2586.831779,8.312402415,-0.231813917,4.272108166,4.040294249,1.910529531,0.523415097,52.8
00004466_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-203.2405853,-9.89339447,-0.31541,0.01993,-8.582747674,0.542323202,-4.020212236,9.125070876,0.885587994,1.129193267,12.94093771,2.719235202,1.813137921,1.990620968,13.52706404,14.50969821,-1965.370605,-1965.062324,-1965.357223,8.388757603,-0.364142955,4.376450279,4.012307324,1.839231459,0.543705359,52.3
00004467_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3cc(F)cc(F)c3)[C]N21,-201.3951416,-1.702897191,-0.32176,0.01514,-8.755540064,0.411980596,-4.171779734,9.16752066,0.949206814,1.05351119,12.69280339,2.546442812,1.817112522,1.888954816,13.53103864,14.40803206,-1866.135405,-1865.821145,-1866.128662,8.551454564,-0.18348647,4.367470517,4.183984047,2.004103111,0.498976322,59.5
00004468_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-194.2181549,-3.516280413,-0.34287,-0.04992,-9.329972718,-1.358393088,-5.344182903,7.97157963,1.791382149,0.558228182,11.06894845,1.972010158,1.871121742,2.06644325,13.58504786,14.5855205,-2076.663513,-2076.335056,-2076.71551,8.93777481,1.414911166,3.761431822,5.176342988,3.561745632,0.280761206,61.6
00004469_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Br)cc3)[C]N21,-199.9189606,-1.765766263,-0.30405,0.01982,-8.27362617,0.539329948,-3.867148111,8.812956118,0.848457334,1.178609648,13.10295626,3.028356706,1.81327793,1.889770585,13.52720405,14.40884783,-4241.234645,-4240.937319,-4241.222758,8.090656716,-0.323461912,4.207059314,3.883597402,1.792502513,0.557879274,46.6
00004470_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C#N)cc3)[C]N21,-197.4079285,-8.159426689,-0.31808,-0.00119,-8.655402112,-0.032381566,-4.343891839,8.623020546,1.094129152,0.913968884,12.23529433,2.646580764,1.827137838,2.018541462,13.54106395,14.53761871,-1759.860432,-1759.551456,-1759.867585,8.407669526,0.194643144,4.106513191,4.301156335,2.25251265,0.443948672,52
00004471_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-207.3478088,-3.112446308,-0.32627,0.00782,-8.878263478,0.212793148,-4.332735165,9.091056626,1.032475915,0.968545596,12.41423175,2.423719398,1.836827995,1.896162499,13.55075411,14.41523975,-2004.716655,-2004.398979,-2004.716537,8.644408706,-0.003210945,4.323809826,4.320598881,2.15869516,0.463242805,54.5
00004472_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(Cl)cc3)[C]N21,-198.544342,-6.792880535,-0.30944,0.01656,-8.420295616,0.450620784,-3.984837416,8.8709164,0.894999373,1.117319218,12.90200698,2.88168726,1.815272661,1.882960116,13.52919878,14.40203736,-2127.227021,-2126.924297,-2127.219831,8.237543854,-0.195649966,4.21659691,4.020946944,1.917187565,0.521597374,67.1
00004473_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(F)cc3)[C]N21,-197.5139465,-8.392676353,-0.30369,0.02527,-8.263830066,0.687632078,-3.788098994,8.951462144,0.801527938,1.247617148,13.32920705,3.03815281,1.810568105,1.894353327,13.52449422,14.41343057,-1766.874022,-1766.576285,-1766.857901,8.101840602,-0.438674979,4.270257791,3.831582811,1.718986014,0.581738299,51.5
00004474_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc(O)cc3)[C]N21,-197.2154694,-5.963677883,-0.29229,0.03009,-7.953620106,0.818791026,-3.56741454,8.772411132,0.72536765,1.378611246,13.75868961,3.34836277,1.816240316,1.906439748,13.53016643,14.42551699,-1742.848776,-1742.561804,-1742.823254,7.808909881,-0.694489351,4.251699616,3.557210265,1.488080769,0.672006534,66.8
00004475_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-196.8798981,-5.842355251,-0.33409,-0.03202,-9.091056626,-0.871309028,-4.981182827,8.219747598,1.509303179,0.662557407,11.41100647,2.21092625,1.8438677,2.169512489,13.55779382,14.68858974,-1872.138806,-1871.820312,-1872.172057,8.666667632,0.904806261,3.880930685,4.785736946,2.950745579,0.338897398,67.1
00004476_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C#N)C2=NN(c3ccccc3)[C]N21,-197.940033,-7.552660465,-0.30965,0.02604,-8.42601001,0.708584856,-3.858712577,9.134594866,0.81501495,1.226971358,13.26151693,2.875972866,1.813033433,1.907437094,13.52695955,14.42651434,-1667.619912,-1667.317386,-1667.601927,8.232155996,-0.489397029,4.360776513,3.871379484,1.718453017,0.581918732,54.5
00004477_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C3CCCCC3)[C]N21,-166.240509,42.01201248,-0.30054,0.03234,-8.178114156,0.880016676,-3.64904874,9.058130832,0.735005762,1.360533552,13.69941935,3.12386872,1.863523424,2.611872917,13.57744954,15.13095016,-1916.131116,-1915.841648,-1916.102461,7.876829535,-0.779742667,4.328286101,3.548543434,1.454635878,0.687457264,46.2
00004478_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccc3)[C]N21,-191.7980957,22.86176682,-0.31214,0.04003,-8.493766396,1.089272342,-3.702247027,9.583038738,0.715150665,1.398306747,13.82326408,2.80821648,1.840327866,2.418406227,13.55425398,14.93748347,-1951.815061,-1951.515356,-1951.780836,8.155392637,-0.931310165,4.543351401,3.612041236,1.435816949,0.696467611,58.4
00004479_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccn3)[C]N21,-193.2928619,17.75979042,-0.30635,0.03044,-8.33621239,0.828315016,-3.753948687,9.164527406,0.768841104,1.300658867,13.50311178,2.965770486,1.835771058,2.316183173,13.54969717,14.83526042,-1967.846424,-1967.551028,-1967.824797,8.038138714,-0.588500948,4.313319831,3.724818883,1.608305929,0.621772253,46.9
00004480_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-206.5868073,-6.464571953,-0.3158,0.01285,-8.59336012,0.34966649,-4.121846815,8.94302661,0.949880947,1.05276351,12.69035202,2.708622756,1.828211688,2.177955252,13.5421378,14.6970325,-3291.314371,-3291.010596,-3291.312108,8.266143035,-0.061579398,4.163861217,4.102281818,2.020806559,0.494851917,58.9
00004481_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-208.123764,-8.771575928,-0.3249,0.01779,-8.84098386,0.484090806,-4.178446527,9.325074666,0.936154187,1.068200104,12.74096306,2.460999016,1.828184497,2.089683198,13.54211061,14.60876044,-2408.728306,-2408.414438,-2408.700412,8.540787695,-0.759034792,4.649911243,3.890876452,1.627871885,0.614298956,46
00004482_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)cccc3F)[C]N21,-208.6256104,-4.84076643,-0.31782,0.02918,-8.648327148,0.794028652,-3.927149248,9.4423558,0.816665965,1.224490848,13.25338423,2.653655728,1.825658356,2.416684456,13.53958447,14.9357617,-2110.988417,-2110.68457,-2110.961067,8.268102256,-0.74423179,4.506167023,3.761935233,1.570309825,0.636817005,64.7
00004483_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-211.4467316,-0.465838224,-0.33081,0.0051,-9.001803234,0.13877814,-4.431512547,9.140581374,1.074237111,0.93089318,12.29078301,2.300179642,1.871689463,2.244951154,13.58561558,14.7640284,-2586.705465,-2586.387229,-2586.709173,8.65964709,0.100899871,4.27937361,4.380273481,2.241776194,0.446074859,61.6
00004484_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-207.5362549,-4.742703915,-0.32234,0.01182,-8.771322676,0.321638748,-4.224841964,9.092961424,0.981489351,1.018859755,12.57919379,2.5306602,1.831182308,2.37053916,13.54510842,14.88961641,-2831.711241,-2831.40114,-2831.709719,8.438282351,-0.041415751,4.239849051,4.1984333,2.078711054,0.481067341,67.4
00004485_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-209.2595978,-3.912890911,-0.31916,0.01577,-8.684790424,0.429123778,-4.127833323,9.113914202,0.934779918,1.069770521,12.74611189,2.617192452,1.831070841,1.892603408,13.54499696,14.41168065,-2210.247923,-2209.934989,-2210.241082,8.515372248,-0.186153187,4.350762717,4.16460953,1.993210578,0.501703137,48.2
00004486_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)cc(F)c3)[C]N21,-208.7144165,-3.760787487,-0.31298,0.02346,-8.516623972,0.638379444,-3.939122264,9.155003416,0.847442841,1.180020588,13.10758223,2.785358904,1.825181696,2.081157592,13.53910781,14.60023484,-2111.002566,-2110.700512,-2110.984717,8.219312216,-0.485696279,4.352504247,3.866807968,1.717655287,0.582188992,52.3
00004487_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-193.3235779,-2.162371635,-0.32667,-0.05015,-8.889148038,-1.36465171,-5.126899874,7.524496328,1.746635334,0.572529354,11.11583685,2.412834838,1.880794963,1.899094696,13.59472108,14.41817194,-2321.533971,-2321.215964,-2321.586291,8.65341568,1.423700448,3.614857616,5.038558064,3.511489256,0.284779456,64
00004488_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Br)cc3)[C]N21,-207.2104187,1.075289726,-0.30437,0.02148,-8.282333818,0.584500872,-3.848916473,8.86683469,0.83536902,1.197075754,13.16349999,3.019649058,1.82670082,1.899235507,13.54062693,14.41831275,-4486.11261,-4485.814888,-4486.100773,8.101432431,-0.322101342,4.211766886,3.889665545,1.796098699,0.556762276,47.7
00004489_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C#N)cc3)[C]N21,-206.8953705,0.996668875,-0.31723,-0.00118,-8.632272422,-0.032109452,-4.332190937,8.60016297,1.091135039,0.916476847,12.24351704,2.669710454,1.839887919,1.912818056,13.55381403,14.4318953,-2004.734682,-2004.425177,-2004.742009,8.422064357,0.199377928,4.111343215,4.310721142,2.259883911,0.442500606,46.6
00004490_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-210.6828003,-0.674314082,-0.31835,0.01437,-8.66274919,0.391027818,-4.135860686,9.053777008,0.944652359,1.058590486,12.70945658,2.639233686,1.847504307,1.912380089,13.56143042,14.43145733,-2249.598249,-2249.289281,-2249.591241,8.407451835,-0.190697491,4.299074663,4.108377172,1.963069301,0.509406367,46.6
00004491_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Cl)cc3)[C]N21,-207.0480499,0.953514218,-0.30349,0.02276,-8.258387786,0.619331464,-3.819528161,8.87771925,0.821652215,1.217059945,13.22902097,3.04359509,1.825789113,1.902045257,13.53971523,14.4211225,-2372.109512,-2371.812927,-2372.087142,8.070493069,-0.608719018,4.339606044,3.730887025,1.603776686,0.623528206,59.1
00004492_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(F)cc3)[C]N21,-207.9292297,-3.901904106,-0.30696,0.02752,-8.352811344,0.748857728,-3.801976808,9.101669072,0.794086641,1.259308428,13.36753855,2.949171532,1.824924416,1.89960656,13.53885053,14.41868381,-2011.740942,-2011.440015,-2011.711289,8.188644968,-0.806899644,4.497772306,3.690872662,1.514365343,0.660342634,53.1
00004493_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(O)cc3)[C]N21,-206.6496429,1.994186044,-0.28734,0.0355,-7.818923676,0.9660047,-3.426459488,8.784928376,0.668225404,1.496501022,14.14520781,3.4830592,1.828981656,1.921534476,13.54290777,14.44061172,-1987.730532,-1987.448178,-1987.701879,7.683247636,-0.779688244,4.23146794,3.451779696,1.407878216,0.710288709,47.4
00004494_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-206.382782,1.902127504,-0.32841,-0.02874,-8.936495874,-0.782055636,-4.859275755,8.154440238,1.447834565,0.690686646,11.50323214,2.365487002,1.855072518,2.161443938,13.56899863,14.68052118,-2117.021404,-2116.705972,-2117.050827,8.583346325,0.800641022,3.891352651,4.691993673,2.828682801,0.353521434,47.7
00004495_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccccc3)[C]N21,-206.871109,1.158541679,-0.30183,0.02911,-8.213216862,0.792123854,-3.710546504,9.005340716,0.764443889,1.308140485,13.52764132,3.088766014,1.822664072,1.931124321,13.53659019,14.45020157,-1912.492863,-1912.198358,-1912.470339,8.013893357,-0.612909574,4.313401465,3.700491892,1.587336624,0.629986094,46.6
00004496_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(C3CCCCC3)[C]N21,-158.0831757,49.47243118,-0.29057,0.03851,-7.906816498,1.047911014,-3.429452742,8.954727512,0.656700391,1.522764436,14.2313161,3.395166378,1.881386602,2.897890702,13.59531272,15.41696795,-1732.884671,-1732.606573,-1732.854973,7.567435917,-0.808124157,4.187780037,3.37965588,1.363738516,0.733278402,53.2
00004497_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccc3)[C]N21,-175.690094,40.65859604,-0.30213,0.03873,-8.221380282,1.053897522,-3.58374138,9.275277804,0.692335181,1.444387093,13.97434497,3.080602594,1.865207278,1.960229498,13.57913339,14.47930674,-1768.558107,-1768.243493,-1768.529874,8.5610874,-0.768259456,4.664673428,3.896413972,1.627342415,0.614498824,50.9
00004498_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(Cc3ccccn3)[C]N21,-179.0510101,40.41284943,-0.3127,0.03299,-8.50900478,0.897704086,-3.805650347,9.406708866,0.769821559,1.299002332,13.4976806,2.792978096,1.862053214,2.617740257,13.57597933,15.1368175,-1784.607128,-1784.308102,-1784.579136,8.136916096,-0.761701509,4.449308803,3.687607294,1.528152816,0.654384816,55.5
00004499_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-186.6061707,11.47035885,-0.31409,0.01373,-8.546828626,0.373612522,-4.086608052,8.920441148,0.936072841,1.068292933,12.74126741,2.75515425,1.85741387,2.267062712,13.57133998,14.78613996,-3108.071645,-3107.770556,-3108.064494,8.193053215,-0.194588721,4.193820968,3.999232247,1.906836115,0.524428918,58.9
00004500_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-192.6253357,21.0748806,-0.31977,0.02203,-8.701389378,0.599467142,-4.050961118,9.30085652,0.882192191,1.133539846,12.95518858,2.600593498,1.852903623,2.476212285,13.56682974,14.99528953,-2225.470664,-2225.164054,-2225.446774,8.343287354,-0.650080346,4.49668385,3.846603504,1.645252258,0.607809529,44.3
00004501_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3c(F)cccc3F)[C]N21,-193.0786438,27.33965874,-0.29873,0.03833,-8.128861522,1.043012962,-3.54292428,9.171874484,0.68428283,1.461384031,14.03007181,3.173121354,1.84641617,1.9529928,13.56034228,14.47207005,-1927.744546,-1927.437889,-1927.715123,8.34456629,-0.800641022,4.572603656,3.771962634,1.555755012,0.642774725,50.1
00004502_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-194.3768616,24.51861572,-0.31951,0.01405,-8.694314414,0.38232017,-4.155997122,9.076634584,0.95147116,1.051004005,12.68458323,2.607668462,1.891583263,2.531288651,13.60550938,15.0503659,-2403.455257,-2403.150354,-2403.449595,8.296837494,-0.154070947,4.225454221,4.071383274,1.961465075,0.509822995,49
00004503_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-192.2589417,25.69991684,-0.31104,0.02221,-8.463833856,0.604365194,-3.929734331,9.06819905,0.851481746,1.174423298,13.08923073,2.83814902,1.850346397,2.707306544,13.56427251,15.22638379,-2648.467875,-2648.166751,-2648.445623,8.194005614,-0.605508073,4.399756843,3.79424877,1.636036291,0.611233385,47.4
00004504_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-192.8343658,25.158041,-0.30716,0.02705,-8.358253624,0.73606837,-3.811092627,9.094321994,0.798543697,1.252279623,13.34449363,2.943729252,1.850687077,1.927693839,13.56461319,14.44677109,-2027.004625,-2026.704627,-2026.978743,8.163365577,-0.704285455,4.433825516,3.729540061,1.568562973,0.637526205,59.4
00004505_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3cc(F)cc(F)c3)[C]N21,-192.8025208,26.93777466,-0.3139,0.02295,-8.54165846,0.62450163,-3.958578415,9.16616009,0.854793224,1.16987357,13.0743138,2.760324416,1.852745264,1.926350726,13.56667138,14.44542797,-1927.761074,-1927.455589,-1927.747138,8.312674529,-0.37921807,4.3459463,3.966728229,1.810299962,0.552394642,48.6
00004506_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-192.5101013,30.14674568,-0.32747,-0.04312,-8.910917158,-1.173355568,-5.042136363,7.73756159,1.642839208,0.608702297,11.23443493,2.391065718,1.899767589,1.931871026,13.6136937,14.45094827,-2138.288848,-2137.96836,-2138.333798,8.720927163,1.22315243,3.748887367,4.972039797,3.297135566,0.303293565,49
00004507_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Br)cc3)[C]N21,-191.9324493,27.92872238,-0.29482,0.03094,-8.022464948,0.841920716,-3.590272116,8.864385664,0.72706978,1.375383805,13.74810799,3.279517928,1.847211977,1.933138819,13.56113809,14.45221607,-4302.858659,-4302.571462,-4302.835923,7.815032446,-0.61867839,4.216855418,3.598177028,1.535134198,0.651408848,52.5
00004508_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C#N)cc3)[C]N21,-191.5475922,28.55092621,-0.30947,0.00421,-8.421111958,0.114559994,-4.153275982,8.535671952,1.01044777,0.989660257,12.48345913,2.880870918,1.862203564,2.390096689,13.57612968,14.90917393,-1821.479228,-1821.179905,-1821.481154,8.144997882,0.052409156,4.046294363,4.098703519,2.07589575,0.481719759,54.1
00004509_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-193.9385986,24.65305328,-0.31527,0.01629,-8.578938078,0.443273706,-4.067832186,9.022211784,0.917028944,1.090478121,12.81400467,2.723044798,1.871320799,1.941775782,13.58524691,14.46085303,-2066.356715,-2066.050911,-2066.327424,8.321354966,-0.797049117,4.559202041,3.762152924,1.55222279,0.644237417,47.6
00004510_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(Cl)cc3)[C]N21,-192.0410156,27.99134445,-0.29584,0.031,-8.050220576,0.8435534,-3.603333588,8.893773976,0.729949568,1.369957657,13.7303176,3.2517623,1.851030796,1.932681221,13.56495691,14.45175847,-2188.857044,-2188.568473,-2188.830217,7.852420909,-0.730000228,4.291210569,3.561210341,1.477697131,0.67672866,52.1
00004511_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(F)cc3)[C]N21,-192.4494171,27.84217262,-0.29841,0.03276,-8.120153874,0.891445464,-3.614354205,9.011599338,0.724818971,1.379654838,13.76211117,3.181829002,1.848852741,1.928261218,13.56277886,14.44733846,-1828.503563,-1828.212036,-1828.472292,7.932857808,-0.850927689,4.391892749,3.540965059,1.427452157,0.700548873,52.6
00004512_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc(O)cc3)[C]N21,-192.3119507,28.54442596,-0.27789,0.03331,-7.561775946,0.906411734,-3.327682106,8.46818768,0.653827514,1.529455366,14.25325325,3.74020693,1.855099989,1.951524102,13.5690261,14.47060135,-1804.477263,-1804.204878,-1804.448316,7.411977189,-0.787688396,4.099832792,3.312144397,1.337896087,0.747442204,51.8
00004513_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-192.1938782,29.49947929,-0.32505,-0.02858,-8.84506557,-0.777701812,-4.811383691,8.067363758,1.434756986,0.696982144,11.52387281,2.456917306,1.878549606,2.192397555,13.59247572,14.7114748,-1933.766015,-1933.454748,-1933.79547,8.470010844,0.801511787,3.834249528,4.635761315,2.802410591,0.356835648,54.2
00004514_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](CCO)C2=NN(c3ccccc3)[C]N21,-190.9529266,28.58859062,-0.30017,0.03452,-8.168045938,0.939337528,-3.614354205,9.107383466,0.717195909,1.394319164,13.81019023,3.133936938,1.84802558,1.942127659,13.56195169,14.46120491,-1729.238956,-1728.94693,-1729.203255,7.946436296,-0.971474191,4.458955244,3.487481052,1.363831147,0.733228598,53.3
00004515_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C3CCCCC3)[C]N21,-142.8952789,60.8985939,-0.30698,0.04204,-8.353355572,1.143967256,-3.604694158,9.497322828,0.68407804,1.461821519,14.03150618,2.948627304,1.91452169,2.801120412,13.6284478,15.32019766,-1849.384507,-1849.094114,-1849.348488,7.90200008,-0.980127417,4.441063748,3.460936332,1.348559824,0.741531805,68.8
00004516_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccc3)[C]N21,-148.4513245,27.96061134,-0.30382,0.03869,-8.267367548,1.052809066,-3.607279241,9.320176614,0.698080308,1.432499941,13.93537127,3.034615328,1.899302215,2.684182691,13.61322833,15.20325994,-1885.067433,-1884.777457,-1885.03973,7.890652926,-0.753837414,4.32224517,3.568407756,1.473023095,0.678875982,51
00004517_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-154.2257233,21.48085213,-0.31025,0.03532,-8.44233685,0.961106648,-3.740615101,9.403443498,0.743993482,1.344097798,13.64553242,2.859646026,1.895888178,2.678928021,13.60981429,15.19800527,-1901.105643,-1900.809809,-1901.075217,8.050057308,-0.827934056,4.438995682,3.611061626,1.468774358,0.680839773,45.9
00004518_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-149.993988,19.97106361,-0.30899,0.02045,-8.408050486,0.55647313,-3.925788678,8.964523616,0.859600432,1.163331198,13.05286372,2.89393239,1.886179249,1.965047205,13.60010536,14.48412445,-3224.578678,-3224.259557,-3224.550942,8.683729179,-0.75473539,4.719232285,3.964496894,1.665232254,0.600516834,45.2
00004519_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-158.2883911,13.87308502,-0.32108,0.02147,-8.737036312,0.584228758,-4.076403777,9.32126507,0.891352602,1.121890481,12.91699451,2.564946564,1.886944254,2.41185205,13.60087037,14.9309293,-2341.981484,-2341.673826,-2341.965231,8.371804901,-0.442266884,4.407035893,3.964769008,1.783442848,0.56071323,48.4
00004520_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,-157.0968933,14.76964855,-0.31002,0.03273,-8.436078228,0.890629122,-3.772724553,9.32670735,0.763047988,1.310533565,13.53548737,2.865904648,1.884896471,2.634434879,13.59882259,15.15351212,-2044.252822,-2043.958477,-2044.220623,8.009539533,-0.876179869,4.442859701,3.566679832,1.431646044,0.698496674,65.1
00004521_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-150.1807556,23.43164825,-0.31169,0.01508,-8.481521266,0.410347912,-4.035586677,8.891869178,0.915778196,1.09196747,12.81888771,2.82046161,1.923585022,2.154935533,13.63751114,14.67401278,-2519.96747,-2519.669646,-2519.959799,8.104207994,-0.208738649,4.156473322,3.947734672,1.874739453,0.533407455,54.7
00004522_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-150.4671936,20.20380974,-0.30937,0.02277,-8.418390818,0.619603578,-3.89939362,9.037994396,0.841186105,1.188797573,13.13635881,2.883592058,1.886066995,2.761458109,13.59999311,15.28053535,-2764.980401,-2764.681782,-2764.956372,8.125841057,-0.653862731,4.389851894,3.735989163,1.589759218,0.629026074,47.1
00004523_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-157.2101746,14.67087269,-0.31145,0.02309,-8.47499053,0.628311226,-3.923339652,9.103301756,0.845440173,1.182815806,13.11674674,2.826992346,1.888139375,1.952654448,13.60206549,14.47173169,-2143.506201,-2143.202525,-2143.492985,8.263449106,-0.359625862,4.311537484,3.951911622,1.811141098,0.552138097,66.7
00004524_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,-150.7951202,20.199543,-0.30836,0.02613,-8.390907304,0.711033882,-3.839936711,9.101941186,0.809998309,1.234570478,13.28643171,2.911075572,1.885958787,1.96230594,13.5998849,14.48138319,-2044.269556,-2043.970055,-2044.250753,8.149841511,-0.511655954,4.330748733,3.819092779,1.683943188,0.593844262,46.7
00004525_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-152.5529633,22.5533123,-0.31682,-0.04169,-8.621115748,-1.134443266,-4.877779507,7.486672482,1.589005862,0.629324299,11.30204706,2.680867128,1.92951646,1.969127077,13.64344257,14.48820432,-2254.800076,-2254.481132,-2254.84387,8.678912762,1.191696052,3.743608355,4.935304407,3.253175449,0.307391967,55.2
00004526_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,-150.8692169,20.81328964,-0.29707,0.028,-8.083690598,0.7619192,-3.660885699,8.845609798,0.757555692,1.320034963,13.56663903,3.218292278,1.884911226,1.960827683,13.59883734,14.47990493,-4419.377429,-4419.088381,-4419.359242,7.865400747,-0.494893732,4.18014724,3.685253508,1.624475484,0.615583313,48.5
00004527_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C#N)cc3)[C]N21,-151.2802277,20.75185776,-0.31161,0.00228,-8.479344354,0.062041992,-4.208651181,8.541386346,1.036877624,0.964433967,12.4007512,2.822638522,1.897261588,1.968439512,13.6111877,14.48751676,-1938.004066,-1937.701314,-1938.008812,8.238305773,0.129145304,4.054580234,4.183725539,2.158492171,0.463286369,47.1
00004528_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-150.2237549,23.41290474,-0.30659,0.02283,-8.342743126,0.621236262,-3.860753432,8.963979388,0.831406255,1.202781425,13.18220683,2.95923975,1.902786672,2.351751138,13.61671279,14.87082838,-2182.864474,-2182.571031,-2182.840318,7.98499485,-0.657318578,4.321156714,3.663838136,1.55325423,0.64380961,52.1
00004529_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,-153.1793671,20.9458046,-0.30064,0.0256,-8.180835296,0.69661184,-3.742111728,8.877447136,0.788706481,1.267898799,13.39570329,3.12114758,1.886117937,1.956514866,13.60004405,14.47559211,-2305.371255,-2305.078927,-2305.355522,7.954654139,-0.428116956,4.191385548,3.763268591,1.689440202,0.591912042,61.6
00004530_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,-153.4977417,20.3275547,-0.29886,0.02912,-8.132399004,0.792395968,-3.670001518,8.924794972,0.754578183,1.325243723,13.58371668,3.169583872,1.884179902,1.961100263,13.59810602,14.48017751,-1945.005685,-1944.714361,-1944.983938,7.927333894,-0.591766316,4.259550105,3.667783789,1.579114882,0.633266149,49.8
00004531_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21,-154.2007751,19.859478,-0.28251,0.03697,-7.687492614,1.006005458,-3.340743578,8.693498072,0.641891651,1.557895322,14.34649765,3.614490262,1.887689085,1.972410171,13.6016152,14.49148742,-1920.983006,-1920.706672,-1920.953178,7.519435008,-0.811661639,4.165548323,3.353886684,1.350189101,0.740636996,53.5
00004532_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-153.0441589,21.55057716,-0.31961,-0.02658,-8.697035554,-0.723279012,-4.710157283,7.973756542,1.391162466,0.718823304,11.59548212,2.604947322,1.910462126,2.298549853,13.62438824,14.8176271,-2050.283759,-2049.978725,-2050.311909,8.300402188,0.76600091,3.767200639,4.533201549,2.727478339,0.366639025,61.8
00004533_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccccc3)[C]N21,-154.1197357,19.91384315,-0.299,0.03349,-8.1362086,0.911309786,-3.612449407,9.047518386,0.721180669,1.386615093,13.78493135,3.165774276,1.883501201,1.978016947,13.59742732,14.49709419,-1845.750393,-1845.459991,-1845.723867,7.902244983,-0.721809596,4.31202729,3.590217693,1.494617522,0.669067494,53.7
00004534_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(C3CCCCC3)[C]N21,-165.1147156,42.06967545,-0.30864,0.03477,-8.398526496,0.946140378,-3.726193059,9.344666874,0.742911165,1.346055958,13.65195252,2.90345638,1.843231923,2.719918326,13.55715804,15.23899557,-2038.638648,-2038.344176,-2038.611393,8.012995381,-0.741646707,4.377321044,3.635674337,1.509842179,0.66232088,61.4
00004535_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccc3)[C]N21,-180.5578156,28.26275635,-0.30801,0.03666,-8.381383314,0.997569924,-3.691906695,9.378953238,0.726636262,1.376204371,13.75079833,2.920599562,1.821804646,2.504942229,13.53573076,15.02401947,-2074.3169,-2074.020979,-2074.288426,8.052424699,-0.774817404,4.413621051,3.638803648,1.500003266,0.666665215,48.8
00004536_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccn3)[C]N21,-196.3797913,-12.85107613,-0.31467,0.02841,-8.562611238,0.773075874,-3.894767682,9.335687112,0.812431646,1.230872781,13.27430829,2.739371638,1.816009688,2.394824238,13.5299358,14.91390148,-2090.343249,-2090.04122,-2090.321645,8.218631931,-0.587875086,4.403253508,3.815378422,1.65299505,0.604962489,49.8
00004537_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-202.2471008,-17.07254219,-0.31891,0.01534,-8.677987574,0.417422876,-4.130282349,9.09541045,0.937793428,1.066332916,12.73484122,2.623995302,1.807855571,2.323556959,13.52178169,14.8426342,-3413.807644,-3413.502389,-3413.802294,8.306415907,-0.14558099,4.225998448,4.080417458,1.969925787,0.507633337,52.9
00004538_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-206.6372986,-11.68353558,-0.30924,0.01807,-8.414853336,0.491709998,-3.961571669,8.906563334,0.881038483,1.135024201,12.96005525,2.88712954,1.803232676,1.928306335,13.51715879,14.44738358,-2531.218697,-2530.920018,-2531.205595,8.127473741,-0.356523763,4.241998752,3.885474989,1.779457842,0.561968919,56
00004539_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)cccc3F)[C]N21,-203.1060638,-5.508248329,-0.31247,0.02984,-8.502746158,0.811988176,-3.845378991,9.314734334,0.793739201,1.259859659,13.36934584,2.799236718,1.802339376,2.688525667,13.51626549,15.20760291,-2233.492461,-2233.192137,-2233.467662,8.172236494,-0.674815509,4.423526001,3.748710493,1.58841955,0.629556593,45.6
00004540_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-210.6666412,-3.521858454,-0.3242,-0.00109,-8.82193588,-0.029660426,-4.425798153,8.792275454,1.113914674,0.89773483,12.1820687,2.480046996,1.853111463,2.023468205,13.56703758,14.54254545,-2709.194959,-2708.881783,-2709.203848,8.521957406,0.241882135,4.140037636,4.381919771,2.318966947,0.4312265,56
00004541_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-200.579834,-4.290199757,-0.31634,0.01332,-8.608054276,0.362455848,-4.122799214,8.970510124,0.947408404,1.055511009,12.69936008,2.6939286,1.809335707,1.8968805,13.52326182,14.41595775,-2954.215342,-2953.909038,-2954.210732,8.334960666,-0.125444554,4.23020261,4.104758056,1.991516749,0.502129847,47.6
00004542_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-202.9514771,-10.52342224,-0.31148,0.0196,-8.475806872,0.53334344,-3.971231716,9.009150312,0.875259086,1.142518844,12.98462749,2.826176004,1.807261897,2.060112414,13.52118801,14.57918966,-2332.744977,-2332.441713,-2332.73213,8.25223801,-0.349584856,4.300911433,3.951326577,1.815078264,0.55094043,52.2
00004543_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)cc(F)c3)[C]N21,-202.3078613,-10.85166836,-0.31474,0.01821,-8.564516036,0.495519594,-4.034498221,9.06003563,0.898295358,1.113219601,12.88856581,2.73746684,1.807404614,1.892659143,13.52133073,14.41173639,-2233.500998,-2233.189909,-2233.477543,8.465167215,-0.638243387,4.551705301,3.913461914,1.682356737,0.594404253,43.3
00004544_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-193.0852356,-3.930448294,-0.32301,-0.04499,-8.789554314,-1.224240886,-5.0068976,7.565313428,1.656839721,0.603558683,11.21757087,2.512428562,1.859776353,1.923741024,13.57370247,14.44281827,-2444.033318,-2443.723292,-2444.080216,8.436241496,1.276160237,3.58004063,4.856200867,3.293633969,0.303616009,55.1
00004545_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Br)cc3)[C]N21,-199.292038,-11.07286263,-0.30689,0.01231,-8.350906546,0.334972334,-4.007967106,8.68587888,0.924707824,1.081422665,12.78431508,2.95107633,1.807150502,1.879787822,13.52107662,14.39886507,-4608.61226,-4608.312598,-4608.609179,8.154222547,-0.083838323,4.119030435,4.035192112,1.976530112,0.505937144,61.9
00004546_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C#N)cc3)[C]N21,-198.7073059,-6.925415993,-0.32173,-0.0087,-8.754723722,-0.23673918,-4.495731451,8.517984542,1.186407488,0.842880722,12.0022218,2.547259154,1.822072823,1.889387268,13.53599894,14.40846451,-2127.233304,-2126.919697,-2127.248719,8.53368552,0.419463731,4.057110894,4.476574625,2.469703306,0.404906937,67.3
00004547_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-206.103653,-0.1723921,-0.31754,0.0115,-8.640707956,0.3129311,-4.163888428,8.953639056,0.968207828,1.032836103,12.62501721,2.66127492,1.828276697,1.89782855,13.54220281,14.4169058,-2372.099186,-2371.791165,-2372.09487,8.381682639,-0.117444402,4.249563521,4.132119118,2.008960253,0.497769928,46.7
00004548_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Cl)cc3)[C]N21,-199.2397461,-11.12432003,-0.3071,0.01335,-8.35662094,0.36327219,-3.996674375,8.71989313,0.915917536,1.091801347,12.81834305,2.945361936,1.805343842,1.881085418,13.51926996,14.40016266,-2494.608806,-2494.308831,-2494.579401,8.162739715,-0.800151217,4.481445466,3.681294249,1.512004045,0.661373892,61.8
00004549_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(F)cc3)[C]N21,-198.2710266,-10.1760664,-0.29974,0.02846,-8.156345036,0.774436444,-3.690954296,8.93078148,0.762707253,1.311119039,13.53740692,3.14563784,1.802659051,1.894586012,13.51658517,14.41366326,-2134.248065,-2133.954559,-2134.228313,7.986709168,-0.537479573,4.262094371,3.724614798,1.627457558,0.614455348,51.7
00004550_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(O)cc3)[C]N21,-199.0198364,-2.692840099,-0.28337,0.02874,-7.710894418,0.782055636,-3.464419391,8.492950054,0.706597922,1.415232014,13.87875594,3.591088458,1.807845733,1.910866195,13.52177185,14.42994344,-2110.226399,-2109.948333,-2110.205094,7.566565152,-0.579738877,4.073152015,3.493413138,1.498094756,0.667514519,46.6
00004551_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-194.9443359,-8.284564972,-0.32444,-0.03103,-8.828466616,-0.844369742,-4.836418179,7.984096874,1.464845753,0.682665733,11.47693445,2.47351626,1.835794657,2.12482392,13.54972077,14.64390117,-2239.520875,-2239.207915,-2239.553275,8.516079744,0.88164936,3.817215192,4.698864552,2.89207275,0.345772768,62.1
00004552_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccccc3)[C]N21,-198.1899414,-12.13263607,-0.30206,0.02145,-8.219475484,0.58368453,-3.817895477,8.803160014,0.82790304,1.207870912,13.19889343,3.082507392,1.803209572,2.281028405,13.51713569,14.80010565,-2034.988624,-2034.698149,-2034.975144,7.904231415,-0.366809672,4.135520544,3.768710871,1.717218121,0.582337204,57.5
00004553_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(C3CCCCC3)[C]N21,-165.3429413,42.05163956,-0.30854,0.03557,-8.395805356,0.967909498,-3.713947929,9.363714854,0.736535095,1.357708556,13.6901572,2.90617752,1.842898806,2.716672364,13.55682492,15.23574961,-1678.281034,-1677.985849,-1678.253002,8.032397109,-0.762789965,4.397593537,3.634803572,1.502162137,0.6657071,61.5
00004554_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(Cc3ccccc3)[C]N21,-180.5503235,28.24708557,-0.30765,0.03801,-8.37158721,1.034305314,-3.668640948,9.405892524,0.71545185,1.3977181,13.82133412,2.930395666,1.822144894,2.488242883,13.53607101,15.00732013,-1713.959244,-1713.662945,-1713.928899,8.062710609,-0.825729933,4.444220271,3.618490338,1.473089938,0.678845177,49
00004555_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(Cc3ccccn3)[C]N21,-196.2223511,-12.8429575,-0.3141,0.03075,-8.54710074,0.83675055,-3.855175095,9.38385129,0.791912326,1.262766049,13.37887485,2.754882136,1.816254967,2.332176306,13.53018108,14.85125355,-1729.99484,-1729.692579,-1729.961394,8.224944975,-0.910112484,4.56752873,3.657416245,1.464325063,0.682908478,56.8
00004556_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-202.2385712,-17.01271629,-0.31439,0.01558,-8.554992046,0.423953612,-4.065519217,8.978945658,0.920400186,1.086483918,12.80090911,2.74699083,1.806361685,2.182413848,13.5202878,14.70149109,-3053.450269,-3053.14708,-3053.425518,8.250197155,-0.673509361,4.461853258,3.788343897,1.608249829,0.621793941,52.5
00004557_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-206.6564026,-10.54444695,-0.32372,0.01622,-8.808874408,0.441368908,-4.18375275,9.250243316,0.946125765,1.056941938,12.70405158,2.493108468,1.808779766,1.86050258,13.52270588,14.37957983,-2170.870307,-2170.55419,-2170.85912,8.601986134,-0.304413932,4.453200033,4.148786101,1.93259072,0.517440134,47.5
00004558_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3c(F)cccc3F)[C]N21,-203.2429504,-5.606539249,-0.31785,0.03067,-8.64914349,0.834573638,-3.907284926,9.483717128,0.804899349,1.242391363,13.31207358,2.652839386,1.805780557,2.471646629,13.51970667,14.99072387,-1873.140137,-1872.835167,-1873.112775,8.298660658,-0.744558327,4.521609492,3.777051166,1.577548385,0.633894979,57.5
00004559_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-210.5410461,-2.899344444,-0.3235,0.0016,-8.8028879,0.04353824,-4.37967483,8.84642614,1.084141286,0.922389003,12.26290088,2.499094976,1.853741758,2.031117221,13.56766787,14.55019447,-2348.846865,-2348.532885,-2348.854004,8.543835372,0.194262185,4.174786594,4.369048778,2.286175209,0.437411794,63.8
00004560_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-201.6316376,-10.87491798,-0.31319,0.01943,-8.522338366,0.528717502,-3.996810432,9.051055868,0.882465751,1.133188454,12.9540365,2.77964451,1.808124156,2.112705579,13.52205027,14.63178282,-2593.85711,-2593.556343,-2593.846055,8.184291144,-0.300822027,4.242556585,3.941734558,1.831121285,0.546113471,52.8
00004561_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-204.7951202,-10.04481506,-0.32016,0.01196,-8.712001824,0.325448344,-4.19327674,9.037450168,0.972816972,1.027942592,12.60897315,2.589981052,1.810962306,1.872671173,13.52488842,14.39174842,-1972.385997,-1972.071664,-1972.364546,8.553440996,-0.583711741,4.568576369,3.984864627,1.737865893,0.575418393,67
00004562_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3cc(F)cc(F)c3)[C]N21,-202.994751,-10.3078146,-0.31218,0.02244,-8.494854852,0.610623816,-3.942115518,9.105478668,0.853347491,1.171855557,13.08081203,2.807128024,1.806725754,2.092019922,13.52065187,14.61109717,-1873.146188,-1872.845104,-1873.13013,8.192917158,-0.436960661,4.314938909,3.877978248,1.742633628,0.573844085,52.1
00004563_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-192.9436035,-3.81788373,-0.32667,-0.04712,-8.889148038,-1.282201168,-5.085674603,7.60694687,1.700030683,0.588224677,11.16729617,2.412834838,1.861466445,1.938058521,13.57539256,14.45713577,-2083.672153,-2083.357637,-2083.721065,8.558420682,1.330963997,3.613728343,4.94469234,3.382930317,0.295601714,45.4
00004564_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(Br)cc3)[C]N21,-200.4818115,-9.939352989,-0.30776,0.01704,-8.374580464,0.463682256,-3.955449104,8.83826272,0.885104806,1.129809706,12.9429588,2.927402412,1.807913622,1.878853695,13.52183974,14.39793094,-4248.254637,-4247.953543,-4248.247286,8.193189272,-0.200031001,4.196610137,3.996579135,1.903041296,0.525474672,61.5
00004565_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(C#N)cc3)[C]N21,-199.1419067,-7.073187351,-0.32302,-0.00714,-8.789826428,-0.194289396,-4.492057912,8.595537032,1.173782639,0.85194649,12.0319452,2.512156448,1.822560369,1.884890584,13.53648648,14.40396783,-1766.875777,-1766.560353,-1766.889418,8.583128634,0.371190707,4.105968963,4.47715967,2.440953511,0.409675971,66.7
00004566_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-207.9330292,-3.42615962,-0.31326,0.01672,-8.524243164,0.454974608,-4.034634278,8.979217772,0.906441639,1.103214985,12.85576427,2.777739712,1.827278288,2.143758519,13.5412044,14.66283577,-2011.740784,-2011.439596,-2011.73068,8.195747143,-0.274943986,4.235345564,3.960401579,1.851653003,0.540057991,51.9
00004567_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(Cl)cc3)[C]N21,-200.9113617,-3.116714239,-0.30415,0.02175,-8.27634731,0.59184795,-3.84224968,8.86819526,0.832349885,1.201417839,13.17773612,3.025635566,1.806452758,1.88481923,13.52037887,14.40389648,-2134.252374,-2133.954423,-2134.238898,8.107663841,-0.366700826,4.237182334,3.870481507,1.767758137,0.565688246,47.6
00004568_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(F)cc3)[C]N21,-200.7374573,-9.743062019,-0.30927,0.02507,-8.415669678,0.682189798,-3.86673994,9.097859476,0.821714042,1.216968372,13.22872073,2.886313198,1.806938579,1.882679094,13.52086469,14.40175634,-1773.895043,-1773.591976,-1773.878328,8.246877364,-0.454838551,4.350857957,3.896019406,1.744364831,0.573274571,61.1
00004569_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(O)cc3)[C]N21,-196.8047943,-9.916906357,-0.28933,0.03145,-7.873074362,0.85579853,-3.508637916,8.728872892,0.705162063,1.418113726,13.88820404,3.428908514,1.808852484,1.905867031,13.5227786,14.42494428,-1749.863206,-1749.578442,-1749.838986,7.74882711,-0.659060108,4.203943609,3.544883501,1.49457274,0.669087541,53.7
00004570_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-195.3427277,-8.434512138,-0.31805,-0.02483,-8.65458577,-0.675659062,-4.665122416,7.978926708,1.363802924,0.733243772,11.64276165,2.647397106,1.834175429,2.02814975,13.54810154,14.547227,-1879.159542,-1878.853865,-1879.184686,8.317899118,0.684203442,3.816847838,4.50105128,2.653952094,0.376796553,51.9
00004571_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccccc3)[C]N21,-197.2408295,-10.07856846,-0.30034,0.03078,-8.172671876,0.837566892,-3.667552492,9.010238768,0.746425352,1.339718698,13.63117492,3.129311,1.80220095,1.89684463,13.51612707,14.41592188,-1674.635252,-1674.341963,-1674.613256,7.980804295,-0.598541954,4.289673124,3.69113117,1.588052157,0.62970224,51.6
00004572_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(C3CCCCC3)[C]N21,-147.8439178,57.2495079,-0.3016,0.04501,-8.20695824,1.224785114,-3.491086563,9.431743354,0.646099291,1.547749725,14.31323388,3.095024636,1.89860175,2.81169112,13.61252786,15.33076837,-1810.08395,-1809.796036,-1810.04706,7.83454302,-1.003828546,4.419185783,3.415357237,1.319775365,0.757704703,42.6
00004573_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccc3)[C]N21,-153.8595276,20.66864395,-0.30836,0.04185,-8.390907304,1.13879709,-3.626055107,9.529704394,0.689857476,1.449574782,13.99135353,2.911075572,1.882423873,2.668059954,13.59634999,15.1871372,-1845.757736,-1845.463839,-1845.722859,7.997348826,-0.949051998,4.473200412,3.524148414,1.388225532,0.720344048,44.8
00004574_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-152.8334198,18.13538551,-0.3055,0.03575,-8.3130827,0.97280755,-3.670137575,9.28589025,0.725289092,1.378760567,13.75917918,2.988900176,1.876690715,2.598916383,13.59061683,15.11799363,-1861.797519,-1861.505163,-1861.761383,7.955416058,-0.98331115,4.469363604,3.486052454,1.359540506,0.73554263,44.5
00004575_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-158.7430115,10.07573795,-0.30941,0.01871,-8.419479274,0.509125294,-3.95517699,8.928604568,0.87602855,1.141515308,12.98133726,2.882503602,1.868993812,2.496702994,13.58291993,15.01578024,-3185.263143,-3184.968169,-3185.255304,8.026655504,-0.213310165,4.119982834,3.906672669,1.852203269,0.539897546,47.6
00004576_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-159.6555634,11.92082691,-0.31612,0.02402,-8.602067768,0.653617828,-3.97422497,9.255685596,0.853230371,1.172016414,13.08133942,2.699915108,1.868717169,2.599232477,13.58264328,15.11830972,-2302.670129,-2302.367227,-2302.646157,8.242387483,-0.652311681,4.447349582,3.795037901,1.619201775,0.617588256,45.8
00004577_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,-158.8598328,11.67102909,-0.31135,0.03263,-8.47226939,0.887907982,-3.792180704,9.360177372,0.76818173,1.301775298,13.50677215,2.829713486,1.866774711,2.594711046,13.58070083,15.11378829,-2004.934359,-2004.638874,-2004.900056,8.040560529,-0.933432654,4.486996592,3.553563937,1.407156926,0.710652793,65.5
00004578_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-158.5550842,14.181674,-0.31306,0.00909,-8.518800884,0.247351626,-4.135724629,8.76615251,0.97558297,1.025028143,12.59941772,2.783181992,1.907940273,2.112032142,13.62186639,14.63110939,-2480.638461,-2480.338626,-2480.638733,8.158930119,0.007401501,4.075764309,4.08316581,2.045290376,0.488928131,58.1
00004579_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-158.2250061,10.42136288,-0.30976,0.02297,-8.429003264,0.625045858,-3.901978703,9.054049122,0.840808217,1.189331859,13.13811054,2.872979612,1.870210728,2.76052176,13.58413684,15.27959901,-2725.6606,-2725.361817,-2725.647835,8.130303726,-0.347353521,4.238828624,3.891475103,1.786292844,0.559818623,47.5
00004580_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-158.7865143,11.58946991,-0.30967,0.0224,-8.426554238,0.60953536,-3.908509439,9.036089598,0.845301824,1.183009396,13.11738146,2.875428638,1.87076693,1.938682263,13.58469305,14.45775951,-2104.184522,-2103.882759,-2104.170611,8.211393698,-0.378537785,4.294965742,3.916427956,1.785626343,0.56002758,46
00004581_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,-158.350647,11.18895721,-0.30885,0.02654,-8.40424089,0.722190556,-3.841025167,9.126431446,0.808282757,1.237190812,13.29502284,2.897741986,1.868720713,1.948244006,13.58264683,14.46732125,-2004.949754,-2004.64967,-2004.931449,8.165705758,-0.498104677,4.331905217,3.83380054,1.696485247,0.589453991,47
00004582_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-155.6972961,9.276204109,-0.31714,-0.04173,-8.629823396,-1.135531722,-4.882677559,7.494291674,1.59057995,0.6287015,11.30000513,2.67215948,1.913913654,1.952721304,13.62783977,14.47179855,-2215.47902,-2215.160141,-2215.522939,8.677144021,1.195097477,3.741023272,4.936120749,3.256500464,0.307078108,55.5
00004583_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,-156.3392944,11.12514782,-0.29408,0.03184,-8.002328512,0.866410976,-3.567958768,8.868739488,0.717707955,1.393324391,13.80692872,3.299654364,1.866546992,1.950404897,13.58047311,14.46948214,-4380.052877,-4379.766951,-4380.029542,7.780446756,-0.634978019,4.207712388,3.572734369,1.516789848,0.659287113,52.2
00004584_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C#N)cc3)[C]N21,-157.4591675,10.55831051,-0.3099,0.00429,-8.43281286,0.116736906,-4.158037977,8.549549766,1.01112224,0.989000104,12.48129473,2.869170016,1.879717704,1.957581094,13.59364382,14.47665834,-1898.680998,-1898.3802,-1898.683612,8.185134697,0.0711306,4.057002049,4.128132648,2.100255183,0.476132619,46.7
00004585_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-157.4948883,14.38521099,-0.31292,0.0179,-8.514991288,0.48708406,-4.013953614,9.002075348,0.894894954,1.11744959,12.90243442,2.786991588,1.887715288,1.955477555,13.6016414,14.4745548,-2143.549909,-2143.2477,-2143.541003,8.223529983,-0.242344728,4.232937355,3.990592627,1.881061327,0.531614778,59.4
00004586_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,-157.5966949,10.51094818,-0.29809,0.02876,-8.111446226,0.782599864,-3.664423181,8.89404609,0.754886871,1.324701804,13.58193993,3.19053665,1.867932481,1.945296655,13.5818586,14.4643739,-2266.055394,-2265.765184,-2266.036574,7.897020394,-0.512118548,4.204569471,3.692450923,1.621354328,0.616768329,47.6
00004587_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,-156.3778534,11.17936039,-0.29392,0.03313,-7.997974688,0.901513682,-3.548230503,8.89948837,0.707340646,1.413745988,13.8738838,3.304008188,1.866994832,1.953563736,13.58092095,14.47264098,-1905.692913,-1905.406492,-1905.659373,7.793916399,-0.912670356,4.353293378,3.440623022,1.359647254,0.735484882,52.1
00004588_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(O)cc3)[C]N21,-156.2366791,10.14547062,-0.28359,0.03787,-7.716880926,1.030495718,-3.343192604,8.747376644,0.638873644,1.56525474,14.37062653,3.58510195,1.869501523,1.958038359,13.58342764,14.4771156,-1881.668388,-1881.391464,-1881.634434,7.535489734,-0.923935876,4.229712805,3.305776929,1.29183252,0.774094153,67
00004589_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-156.1349487,9.833435059,-0.32316,-0.02603,-8.793636024,-0.708312742,-4.750974383,8.085323282,1.395847562,0.716410607,11.58757176,2.508346852,1.894236767,2.379896707,13.60816288,14.89897395,-2010.959695,-2010.65357,-2010.987319,8.330089825,0.751687714,3.789201056,4.540888769,2.720846758,0.367532643,67.1
00004590_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccccc3)[C]N21,-156.420929,10.80872631,-0.30013,0.03391,-8.166957482,0.922738574,-3.622109454,9.089696056,0.721678526,1.385658523,13.7817951,3.135025394,1.86589248,1.9612775,13.57981859,14.48035475,-1806.43111,-1806.139716,-1806.405229,7.929238692,-0.704258243,4.316748468,3.612490224,1.511564285,0.661566306,53.9
00004591_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1CCC2=CS[C]N21,-171.5479431,-14.9446764,-0.30125,0.0383,-8.19743425,1.04219662,-3.577618815,9.23963087,0.692633535,1.443764919,13.97230508,3.104548626,1.727990946,2.907619271,13.44191706,15.42669652,-1671.144447,-1670.856255,-1671.113045,7.842107789,-0.854492383,4.348300086,3.493807703,1.403616589,0.71244527,57.6
00004592_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(C3CCCCC3)[C]N21,-164.0363007,39.20996094,-0.30889,0.03801,-8.405329346,1.034305314,-3.685512016,9.43963466,0.719466341,1.389919087,13.79576395,2.89665353,1.828361588,1.898811664,13.5422877,14.41788891,-1614.926895,-1614.619785,-1614.895021,8.356893054,-0.867336164,4.612114609,3.744778445,1.520275057,0.657775707,47.3
00004593_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(Cc3ccccc3)[C]N21,-190.5211487,-6.7116189,-0.31017,0.03282,-8.440159938,0.893078148,-3.773540895,9.333238086,0.762844082,1.310883866,13.53663588,2.861822938,1.810186397,1.875169975,13.52411251,14.39424722,-1650.596276,-1650.284455,-1650.573076,8.485085959,-0.63130448,4.55819522,3.92689074,1.69151058,0.591187553,46.2
00004594_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(Cc3ccccn3)[C]N21,-200.2175751,-20.86717796,-0.31532,0.03443,-8.580298648,0.936888502,-3.821705073,9.51718715,0.767318612,1.303239599,13.51157307,2.721684228,1.802380923,1.867553229,13.51630704,14.38663047,-1666.640746,-1666.324234,-1666.610751,8.612734637,-0.816205943,4.71447029,3.898264347,1.611683178,0.620469341,51.6
00004595_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-203.5101929,-19.62591553,-0.32037,0.0165,-8.717716218,0.4489881,-4.134364059,9.166704318,0.93233978,1.072570346,12.75529151,2.584266658,1.794529611,1.854065186,13.50845573,14.37314243,-2990.100464,-2989.777157,-2990.094074,8.7976361,-0.173880846,4.485758473,4.311877627,2.07236845,0.482539676,61.1
00004596_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-205.3883209,-20.45591927,-0.32748,0.01987,-8.911189272,0.540690518,-4.185249377,9.45187979,0.926604693,1.079208866,12.77705683,2.390793604,1.795489899,2.273526845,13.50941601,14.79260409,-2107.510575,-2107.19527,-2107.487937,8.579890477,-0.616011673,4.597951075,3.981939402,1.724229025,0.579969358,60.2
00004597_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3c(F)cccc3F)[C]N21,-203.9285736,-21.03170586,-0.31093,0.03141,-8.460840602,0.854710074,-3.803065264,9.315550676,0.776299003,1.288163448,13.46214379,2.841142274,1.790434536,1.854914561,13.50436065,14.37399181,-1809.779083,-1809.469166,-1809.755979,8.433275454,-0.628692186,4.53098382,3.902291634,1.680416506,0.59509056,44.6
00004598_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-209.7071991,-7.216926098,-0.31943,0.00887,-8.692137502,0.241365118,-4.225386192,8.93350262,0.999265866,1.000734673,12.51976816,2.609845374,1.839994401,1.89490478,13.55392052,14.41398203,-2285.486523,-2285.176004,-2285.485603,8.449656717,-0.025034488,4.237345602,4.212311114,2.093712266,0.477620548,51.2
00004599_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-202.9620209,-20.4349823,-0.30853,0.02086,-8.395533242,0.567629804,-3.913951719,8.963163046,0.854554245,1.170200728,13.07538644,2.906449634,1.791687087,1.885255982,13.5056132,14.40433323,-2530.507367,-2530.20785,-2530.480057,8.150276894,-0.743143334,4.446710114,3.70356678,1.542309544,0.648378274,48.3
00004600_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-204.4209595,-20.98475266,-0.30683,0.02191,-8.349273862,0.596201774,-3.876536044,8.945475636,0.839951519,1.190544903,13.14208768,2.952709014,1.790133376,1.87448899,13.50405949,14.39356624,-1909.029993,-1908.728495,-1909.004584,8.204182677,-0.691414463,4.44779857,3.756384107,1.586225336,0.630427454,49.9
00004601_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3cc(F)cc(F)c3)[C]N21,-203.8820343,-21.33509064,-0.30281,0.02659,-8.239884034,0.723551126,-3.758166454,8.96343516,0.787857269,1.269265436,13.400184,3.062098842,1.78955578,1.887872604,13.5034819,14.40694985,-1809.792002,-1809.495678,-1809.773833,8.063390894,-0.494403927,4.27889741,3.784493483,1.673607656,0.597511607,52.3
00004602_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-201.4772339,-23.29395294,-0.33125,-0.04586,-9.01377625,-1.247914804,-5.130845527,7.765861446,1.694955286,0.589986065,11.17307113,2.288206626,1.849150909,1.868794286,13.56307702,14.38787153,-2020.320289,-2019.999205,-2020.368069,8.737145158,1.300160692,3.718492233,5.018652925,3.386705633,0.295272193,64.2
00004603_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(Br)cc3)[C]N21,-202.4075012,-21.11030197,-0.29501,0.02822,-8.027635114,0.767905708,-3.629864703,8.795540822,0.749011234,1.335093461,13.61601043,3.274347762,1.791418,1.87917372,13.50534411,14.39825097,-4184.900687,-4184.61245,-4184.882105,7.843332302,-0.505642235,4.174487268,3.668845034,1.612224809,0.620260893,47.5
00004604_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(C#N)cc3)[C]N21,-202.2690887,-22.10784149,-0.30662,0.00374,-8.343559468,0.101770636,-4.120894416,8.445330104,1.00539414,0.994634801,12.49976888,2.958423408,1.805366735,1.889265335,13.51929285,14.40834258,-1703.51982,-1703.220802,-1703.522101,8.136698405,0.062069203,4.037314601,4.099383804,2.081203626,0.480491187,44.3
00004605_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-203.7480011,-11.52159977,-0.31152,0.01608,-8.476895328,0.437559312,-4.019668008,8.91445464,0.906265809,1.103429027,12.85646603,2.825087548,1.815435991,1.889585089,13.52936211,14.40866233,-1948.391852,-1948.089101,-1948.383947,8.238278561,-0.215106117,4.226692339,4.011586222,1.903713676,0.525289077,55.9
00004606_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(Cl)cc3)[C]N21,-202.4105835,-20.94209099,-0.29464,0.02954,-8.017566896,0.803824756,-3.60687107,8.821391652,0.737384725,1.356144176,13.68502816,3.28441598,1.791156226,1.880554853,13.50508234,14.3996321,-2070.897181,-2070.608994,-2070.876428,7.841971732,-0.564718184,4.203344958,3.638626774,1.574889157,0.634965321,47.5
00004607_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(F)cc3)[C]N21,-202.6339264,-21.22937775,-0.29436,0.03502,-8.009947704,0.952943228,-3.528502238,8.962890932,0.694548675,1.4397839,13.95925275,3.292035172,1.788057689,1.883357125,13.5019838,14.40243437,-1710.540792,-1710.252303,-1710.512075,7.850189575,-0.781429774,4.315809674,3.5343799,1.44721874,0.690980549,47.5
00004608_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(O)cc3)[C]N21,-201.5786743,-21.45722961,-0.27763,0.03703,-7.554700982,1.007638142,-3.27353142,8.562339124,0.625764047,1.598046429,14.47813869,3.747281894,1.79226187,1.896475969,13.50618798,14.41555321,-1686.517238,-1686.244389,-1686.488882,7.424603279,-0.771606458,4.098104868,3.32649841,1.350086446,0.740693311,48.2
00004609_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-201.8092194,-22.63186836,-0.3106,-0.02103,-8.45186084,-0.572255742,-4.512058291,7.879605098,1.291858524,0.774078571,11.77664428,2.850122036,1.820003374,1.88403602,13.53392949,14.40311327,-1815.805666,-1815.503481,-1815.826797,8.222876909,0.575004093,3.823936408,4.398940501,2.530203888,0.395225067,52.1
00004610_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccccc3)[C]N21,-201.6464233,-21.10592079,-0.29383,0.03671,-7.995525662,0.998930494,-3.498297584,8.994456156,0.680312727,1.469912234,14.05803273,3.306457214,1.787752275,1.903492312,13.50167839,14.42256956,-1611.285606,-1610.998551,-1611.25593,7.811168427,-0.807525506,4.309346967,3.50182146,1.422808796,0.702835126,47.4
00004611_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(C3CCCCC3)[C]N21,-164.9516449,41.1205101,-0.30527,0.04143,-8.306824078,1.127368302,-3.589727888,9.43419238,0.682949096,1.464237974,14.03942887,2.995158798,1.848397817,2.697277406,13.56232393,15.21635465,-1654.236986,-1653.944983,-1654.202789,7.945810434,-0.930548246,4.43817934,3.507631094,1.386094945,0.7214513,55.6
00004612_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(Cc3ccccc3)[C]N21,-184.2543945,10.73175812,-0.30967,0.03508,-8.426554238,0.954575912,-3.735989163,9.38113015,0.743919699,1.344231107,13.64596949,2.875428638,1.830273969,2.666670921,13.54420008,15.18574817,-1689.917952,-1689.621815,-1689.890831,8.058302362,-0.738000379,4.398151371,3.660150991,1.522992747,0.656601945,58.6
00004613_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(Cc3ccccn3)[C]N21,-189.9159546,-6.138241291,-0.30676,0.03478,-8.347369064,0.946412492,-3.700478286,9.293781556,0.736704401,1.357396534,13.68913419,2.954613812,1.823708777,2.763578863,13.53763489,15.28265611,-1705.955001,-1705.659173,-1705.928282,8.049894039,-0.727061397,4.388477718,3.661416321,1.52740544,0.654705014,42.7
00004614_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-201.4926147,-18.53410149,-0.29493,0.01859,-8.025458202,0.505859926,-3.759799138,8.531318128,0.828482149,1.20702661,13.19612527,3.276524674,1.812746619,2.096231496,13.52667273,14.61530874,-3029.413471,-3029.131086,-3029.386948,7.684091189,-0.721727962,4.202909576,3.481181613,1.44169476,0.693628102,64.6
00004615_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-206.7817078,-9.4282341,-0.31856,0.02065,-8.668463584,0.56191541,-4.053274087,9.230378994,0.889943459,1.123666891,12.92281871,2.633519292,1.813917265,2.142641881,13.52784338,14.66171913,-2146.833739,-2146.526552,-2146.802415,8.358988332,-0.852369894,4.605679113,3.753309219,1.52934342,0.653875373,48.8
00004616_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3c(F)cccc3F)[C]N21,-190.3058319,-10.2136488,-0.31546,0.03066,-8.584108244,0.834301524,-3.87490336,9.418409768,0.797102506,1.254543792,13.35191703,2.717874632,1.811671701,1.870137323,13.52559782,14.38921457,-1849.102334,-1848.794095,-1849.0763,8.387614725,-0.708421588,4.548018156,3.839596568,1.620761099,0.616994078,47.7
00004617_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-210.6826782,-1.619295955,-0.32573,0.00547,-8.863569322,0.148846358,-4.357361482,9.01241568,1.053357932,0.949344918,12.35127963,2.438413554,1.860914772,2.243092373,13.57484089,14.76216962,-2324.804856,-2324.49419,-2324.805166,8.453656792,0.008435534,4.222610629,4.231046163,2.119749274,0.471753906,63.9
00004618_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-193.2658081,-8.871799469,-0.31321,0.01579,-8.522882594,0.429668006,-4.046607294,8.9525506,0.914545548,1.093439252,12.82371315,2.779100282,1.816549974,2.153047837,13.53047609,14.67212508,-2569.824806,-2569.524746,-2569.819235,8.165052684,-0.151594709,4.158323697,4.006728987,1.930330387,0.518046033,67.1
00004619_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-190.425415,-9.931502342,-0.31419,0.0221,-8.549549766,0.60137194,-3.974088913,9.150921706,0.86293945,1.158829858,13.03810544,2.75243311,1.81313616,1.879769979,13.52706227,14.39884722,-1948.355946,-1948.048548,-1948.330877,8.364729937,-0.682162587,4.523446262,3.841283675,1.630997631,0.613121675,62.7
00004620_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3cc(F)cc(F)c3)[C]N21,-190.5803528,-9.628967285,-0.31601,0.02087,-8.599074514,0.567901918,-4.015586298,9.166976432,0.879512096,1.136994027,12.9665136,2.702908362,1.814979498,2.234271432,13.52890561,14.75334868,-1849.114948,-1848.809272,-1849.102099,8.317871906,-0.349639279,4.333755592,3.984116314,1.831342638,0.546047462,50
00004621_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C]N21,-192.4207458,-4.727971554,-0.32626,-0.04907,-8.877991364,-1.335263398,-5.106627381,7.542727966,1.728661257,0.578482335,11.13535454,2.423991512,1.86846026,1.907604862,13.58238637,14.42668211,-2059.643222,-2059.317545,-2059.694267,8.862127118,1.389005913,3.736560602,5.125566515,3.515456445,0.284458083,51.2
00004622_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(Br)cc3)[C]N21,-191.25354,-8.513577461,-0.30293,0.02457,-8.243149402,0.668584098,-3.787282652,8.9117335,0.804754198,1.242615451,13.31280828,3.058833474,1.812529443,1.889006289,13.52645556,14.40808354,-4224.219109,-4223.922784,-4224.204092,8.063418105,-0.408633594,4.236025849,3.827392256,1.729089009,0.578339226,49.9
00004623_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(C#N)cc3)[C]N21,-190.5546265,-6.668327808,-0.3117,0.00441,-8.48179338,0.120002274,-4.180895553,8.601795654,1.016060386,0.984193473,12.46553551,2.820189496,1.82486032,2.149120356,13.53878644,14.6681976,-1742.839351,-1742.538055,-1742.840656,8.198685974,0.035510877,4.081587549,4.117098426,2.076459128,0.48158906,48.2
00004624_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-206.2736053,2.935098886,-0.31738,0.0155,-8.636354132,0.4217767,-4.107288716,9.058130832,0.931197667,1.073885852,12.75960458,2.665628744,1.834747224,2.308221562,13.54867334,14.82729881,-1987.708399,-1987.404856,-1987.700558,8.25982999,-0.213364587,4.236597289,4.023232701,1.910306818,0.523476119,51.5
00004625_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(Cl)cc3)[C]N21,-192.172699,-8.39994812,-0.30368,0.02609,-8.263557952,0.709945426,-3.776806263,8.973503378,0.794799141,1.258179518,13.36383727,3.038424924,1.81132778,1.890148828,13.52525389,14.40922607,-2110.207747,-2109.910468,-2110.189682,8.089377781,-0.491573941,4.290475861,3.79890192,1.681824612,0.594592321,58.7
00004626_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(F)cc3)[C]N21,-192.4268036,-7.727339745,-0.30456,0.03274,-8.287503984,0.890901236,-3.698301374,9.17840522,0.745087666,1.342123947,13.63906087,3.014478892,1.810820057,1.891575734,13.52474617,14.41065298,-1749.853702,-1749.555776,-1749.825597,8.106983556,-0.764776397,4.435879977,3.67110358,1.519089962,0.65828886,69.7
00004627_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(O)cc3)[C]N21,-192.0117798,-7.753268719,-0.28699,0.03703,-7.809399686,1.007638142,-3.400880772,8.817037828,0.655888647,1.524649046,14.23749506,3.49258319,1.813879074,1.910031092,13.52780519,14.42910834,-1725.828609,-1725.546419,-1725.800462,7.678784966,-0.765919276,4.222352121,3.456432845,1.414724266,0.706851521,58.7
00004628_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc([N+](=O)[O-])cc3)[C]N21,-191.9181366,-5.771998882,-0.32421,-0.0272,-8.822207994,-0.74015008,-4.781179037,8.082057914,1.414223532,0.707101796,11.55705151,2.479774882,1.842112643,2.37935741,13.55603876,14.89843466,-1855.120064,-1854.808198,-1855.148038,8.486310472,0.761211704,3.862549384,4.623761088,2.767494273,0.361337694,45
00004629_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccccc3)[C]N21,-192.949173,-14.43819237,-0.29475,0.03377,-8.02056015,0.918928978,-3.550815586,8.939489128,0.705202006,1.418033403,13.88794069,3.281422726,1.809123086,2.281438574,13.5230492,14.80051582,-1650.594575,-1650.312956,-1650.567777,7.663247257,-0.729211097,4.196229177,3.46701808,1.432263809,0.698195398,65
00004630_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NS[C]N21,-170.0491638,-15.67865276,-0.31222,0.03327,-8.495943308,0.905323278,-3.795310015,9.401266586,0.7660871,1.305334602,13.51844183,2.806039568,1.731931686,2.126407808,13.4458578,14.64548505,-1762.393104,-1762.08949,-1762.36432,8.261762,-0.783252938,4.522507469,3.739254531,1.545826573,0.646903098,35.8
00004631_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](C#N)C2=CS[C]N21,-171.2313385,-15.49821568,-0.31223,0.02982,-8.496215422,0.811443948,-3.842385737,9.30765937,0.793106385,1.260864896,13.37264165,2.805767454,1.737022612,2.538628767,13.45094873,15.05770601,-1763.367999,-1763.069935,-1763.34315,8.11073873,-0.676176079,4.393457404,3.717281325,1.572586141,0.635895213,66
00004632_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](C(F)(F)F)C2=CS[C]N21,-171.972702,-15.56680107,-0.29917,0.03215,-8.140834538,0.87484651,-3.632994014,9.015681048,0.731982722,1.366152465,13.71784174,3.161148338,1.755895268,2.580918896,13.46982138,15.09999614,-2008.244842,-2007.956642,-2008.216459,7.84232548,-0.772341166,4.307333323,3.534992157,1.450569135,0.689384584,46.2
00004633_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](CCO)C2=CS[C]N21,-172.3474121,-11.58334351,-0.29532,0.04259,-8.036070648,1.158933526,-3.438568561,9.195004174,0.642944447,1.55534433,14.33813386,3.265912228,1.779868561,2.858991867,13.49379468,15.37806911,-1824.999199,-1824.71672,-1824.964628,7.686649061,-0.940725309,4.313687185,3.372961876,1.318694579,0.758325708,45.7
00004634_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](Cc2ccccc2)C2=CS[C]N21,-180.2770538,29.43327904,-0.29886,0.04097,-8.132399004,1.114851058,-3.508773973,9.247250062,0.665684107,1.502214023,14.16393868,3.169583872,1.821506896,2.882452134,13.53543301,15.40152938,-1941.509333,-1941.226712,-1941.475176,7.690513079,-0.92945979,4.309986435,3.380526645,1.325753639,0.754287954,67.2
00004635_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](Cl)C2=CS[C]N21,-170.8940735,-15.73313141,-0.30472,0.02649,-8.291857808,0.720829986,-3.785513911,9.012687794,0.794996781,1.257866728,13.36281174,3.010125068,1.729412826,2.53892649,13.44333894,15.05800374,-2130.748657,-2130.456541,-2130.727751,7.948885322,-0.568881528,4.258883425,3.690001897,1.598554438,0.625565183,54.1
00004636_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](F)C2=CS[C]N21,-171.2047729,-15.61593723,-0.31089,0.02883,-8.459752146,0.784504662,-3.837623742,9.244256808,0.796567874,1.255385803,13.35467768,2.84223073,1.730748425,1.853349538,13.44467454,14.37242678,-1770.382346,-1770.064244,-1770.358941,8.656000763,-0.636882817,4.64644179,4.009558973,1.729986502,0.578039192,44.7
00004637_LB-C,C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](c2ccccc2)C2=CS[C]N21,-193.1604614,11.35122681,-0.29507,0.03882,-8.029267798,1.056346548,-3.486460625,9.085614346,0.668937027,1.494909028,14.13998823,3.272715078,1.803121396,2.782033205,13.51704751,15.30111045,-1902.187364,-1901.905296,-1902.155866,7.675465175,-0.857104677,4.266284926,3.409180249,1.362134758,0.734141754,38
00004638_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(C#N)=C2C#N)c(C)c1C,-98.90564728,49.52228165,-0.30973,-0.01749,-8.428186922,-0.475927386,-4.452057154,7.952259536,1.246237803,0.802415075,11.86954949,2.873795954,1.82134831,2.785530959,13.53527442,15.3046082,-1265.929471,-1265.619953,-1265.956399,8.422418105,0.732748579,3.844834763,4.577583342,2.72498957,0.366973882,34.9
00004639_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(C#N)=N2)c(C)c1C,-99.96041107,48.44810104,-0.30459,0.0108,-8.288320326,0.29388312,-3.997218603,8.582203446,0.930865637,1.074268895,12.76086044,3.01366255,1.79412069,1.937003096,13.50804681,14.45608034,-1189.724126,-1189.422326,-1189.72207,8.21240052,-0.055946638,4.134173579,4.078226941,2.011518706,0.497136813,33.1
00004640_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(C(C)C)=C2C(C)C)c(C)c1C,-107.2711716,70.95956421,-0.2838,0.06351,-7.72259532,1.728196014,-2.997199653,9.450791334,0.475262094,2.104102163,16.13731353,3.579387556,1.894218,2.068431137,13.60814411,14.58750838,-1317.366423,-1317.099154,-1317.30846,7.272763667,-1.577254378,4.425009022,2.847754644,0.91634915,1.091287093,35
00004641_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(C(C)C)=N2)c(C)c1C,-94.00569916,59.94748306,-0.29309,0.05651,-7.975389226,1.537716214,-3.218836506,9.51310544,0.54455974,1.836345815,15.25943672,3.32659365,1.839494935,3.0698588,13.55342105,15.58893605,-1215.452616,-1215.166335,-1215.406963,7.790106803,-1.242282044,4.516194424,3.27391238,1.18667414,0.842691322,33.6
00004642_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(C(F)(F)F)=C2C(F)(F)F)c(C)c1C,-97.33267975,44.17453003,-0.30379,0.03222,-8.266551206,0.876751308,-3.694899949,9.143302514,0.746573003,1.339453738,13.63030622,3.03543167,1.829419079,1.954544165,13.54334519,14.47362141,-1755.650536,-1755.356587,-1755.630621,7.998763819,-0.541915031,4.270339425,3.728424394,1.627639759,0.614386565,35.9
00004643_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(C(F)(F)F)=N2)c(C)c1C,-98.77648163,47.53913116,-0.30145,0.04591,-8.20287653,1.249275374,-3.476800578,9.452151904,0.639438637,1.563871718,14.3660921,3.099106346,1.799846779,1.953028128,13.51377289,14.47210537,-1434.589131,-1434.290404,-1434.553435,8.128779888,-0.971338134,4.550059011,3.578720877,1.4073711,0.710544646,33.6
00004644_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(CCO)=C2CCO)c(C)c1C,-96.00444794,67.94057465,-0.28504,0.05969,-7.756337456,1.624248466,-3.066044495,9.380585922,0.501068319,1.995735833,15.78201929,3.54564542,1.874726494,3.54842785,13.58865261,16.0675051,-1389.181452,-1388.913851,-1389.133143,7.281797851,-1.314555523,4.298176687,2.983621164,1.03555483,0.965665913,35.7
00004645_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(CCO)=N2)c(C)c1C,-95.85823822,51.33381653,-0.29735,0.05403,-8.09130979,1.470231942,-3.310538924,9.561541732,0.573111966,1.744859746,14.95948678,3.210673086,1.825917757,2.914959068,13.53984387,15.43403631,-1251.362396,-1251.068602,-1251.318657,7.994546052,-1.190199425,4.592372738,3.402173313,1.260218183,0.793513388,33
00004646_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(Cc3ccccc3)=C2Cc2ccccc2)c(C)c1C,-131.01651,59.54116058,-0.28349,0.04685,-7.714159786,1.27485409,-3.219652848,8.989013876,0.576601872,1.734298912,14.92486161,3.58782309,1.940074044,2.06626308,13.65400016,14.58534033,-1622.209654,-1621.943947,-1622.168488,7.23025946,-1.120184492,4.175221976,3.055037484,1.117695548,0.894698026,34.1
00004647_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(Cc3ccccc3)=N2)c(C)c1C,-153.2083588,58.03197861,-0.29364,0.04402,-7.990355496,1.197845828,-3.396254834,9.188201324,0.62768253,1.593162073,14.46212464,3.31162738,1.865494566,3.063195521,13.57942068,15.58227277,-1367.873447,-1367.586867,-1367.836007,7.798243012,-1.018794816,4.408518914,3.389724098,1.303184775,0.767350892,33.2
00004648_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(Cl)=C2Cl)c(C)c1C,-99.36122131,48.51072693,-0.29952,0.05682,-8.150358528,1.546151748,-3.30210339,9.696510276,0.562258302,1.778541992,15.06991876,3.151624348,1.78277461,1.902530018,13.49670072,14.42160726,-2000.667786,-2000.378788,-2000.615752,7.864040177,-1.415917988,4.639979082,3.224061095,1.120109569,0.892769803,34.1
00004649_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(Cl)=N2)c(C)c1C,-100.340416,48.06254196,-0.29791,0.05484,-8.106548174,1.492273176,-3.307137499,9.59882135,0.569713616,1.755267861,14.99361125,3.195434702,1.776599536,1.934218711,13.49052565,14.45329596,-1557.097248,-1556.808823,-1557.052211,7.848448045,-1.225519822,4.536983933,3.311464112,1.208489464,0.827479287,33.1
00004650_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(F)=C2F)c(C)c1C,-98.89717102,47.77086639,-0.29997,0.05469,-8.162603658,1.488191466,-3.337206096,9.650795124,0.576996216,1.73311362,14.92097546,3.139379218,1.785001146,2.008508659,13.49892726,14.5275859,-1279.941465,-1279.648955,-1279.893576,7.959606614,-1.303126735,4.631366674,3.32823994,1.19588686,0.836199505,34
00004651_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(F)=N2)c(C)c1C,-100.1335526,47.88181305,-0.29792,0.05249,-8.106820288,1.428326386,-3.339246951,9.535146674,0.584708898,1.71025275,14.84602288,3.195162588,1.780072483,1.934518383,13.4939986,14.45359563,-1196.740476,-1196.451574,-1196.693703,7.861427883,-1.272758812,4.567093348,3.294334535,1.188134247,0.841655733,33.5
00004652_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(c3ccccc3)=C2c2ccccc2)c(C)c1C,-135.3472443,43.7356987,-0.27562,0.02337,-7.500006068,0.635930418,-3.432037825,8.135936486,0.723880014,1.381444412,13.76797854,3.801976808,1.911780687,2.035308603,13.6257068,14.55438585,-1543.573727,-1543.314372,-1543.561315,7.057412647,-0.337747897,3.697580272,3.359832375,1.526467684,0.655107219,36.2
00004653_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C(c3ccccc3)=N2)c(C)c1C,-96.5153656,53.8491745,-0.29464,0.02407,-8.017566896,0.654978398,-3.681294249,8.672545294,0.781311996,1.279898434,13.43504578,3.28441598,1.849942766,3.012122153,13.56386888,15.5311994,-1328.550582,-1328.264238,-1328.536149,7.791821122,-0.392742136,4.092281629,3.699539493,1.672244691,0.597998609,34.1
00004654_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)C=C2)c(C)c1C,-97.64307404,49.46923447,-0.29292,0.06321,-7.970763288,1.720032594,-3.125365347,9.690795882,0.503978655,1.984211017,15.74423356,3.331219588,1.783431042,3.383930521,13.49735716,15.90300777,-1081.454689,-1081.175728,-1081.395206,7.590919355,-1.618615706,4.604767531,2.986151825,0.968246786,1.032794547,34.2
00004655_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)CC2)c(C)c1C,-95.8494873,51.13457108,-0.28516,0.06614,-7.759602824,1.799761996,-2.979920414,9.55936482,0.464462119,2.153028116,16.29772414,3.542380052,1.798138933,3.233600454,13.51206505,15.7526777,-1082.661274,-1082.387878,-1082.604563,7.439487914,-1.543185705,4.49133681,2.948151105,0.96759554,1.033489674,36
00004656_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)N=C2)c(C)c1C,-100.1679459,48.21455383,-0.29513,0.05597,-8.030900482,1.523022058,-3.253939212,9.55392254,0.554124254,1.804649396,15.15551555,3.271082394,1.778913965,1.948478609,13.49284008,14.46755585,-1097.490294,-1097.198379,-1097.44275,7.943415831,-1.293738802,4.618577316,3.324838515,1.196748521,0.835597439,32.9
00004657_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)N=N2)c(C)c1C,-100.9622803,47.82702255,-0.30284,0.04766,-8.240700376,1.296895324,-3.471902526,9.5375957,0.631925882,1.582464065,14.42704972,3.0612825,1.771698523,1.855144908,13.48562464,14.37422215,-1113.503377,-1113.195412,-1113.464527,8.380158801,-1.05716289,4.718660845,3.661497956,1.42059026,0.703932744,32.2
00004658_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)[C@@H](C#N)[C@@H]2C#N)c(C)c1C,-96.48953247,51.95898819,-0.30413,0.04194,-8.275803082,1.141246116,-3.567278483,9.417049198,0.675661532,1.480030981,14.09120846,3.026179794,1.814004155,1.936627822,13.52793027,14.45570507,-1267.127782,-1266.833157,-1267.09298,8.017158725,-0.947011143,4.482084934,3.535073791,1.39407741,0.717320282,37.3
00004659_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)[C@@H](C(C)C)[C@@H]2C(C)C)c(C)c1C,-116.223938,75.3536911,-0.27148,0.06515,-7.387350872,1.77282271,-2.807264081,9.160173582,0.430162788,2.324701315,16.86057885,3.914632004,1.905963383,2.023711858,13.6198895,14.5427891,-1318.569282,-1318.312384,-1318.511361,6.990554237,-1.576111499,4.283332868,2.707221369,0.855530934,1.168864807,41.6
00004660_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)c(C)c1C,-97.31240082,43.89294434,-0.29796,0.05525,-8.107908744,1.50342985,-3.302239447,9.611338594,0.567287546,1.762774465,15.01822271,3.194074132,1.839979182,1.913462604,13.5539053,14.43253985,-1756.873574,-1756.584192,-1756.827484,7.874489355,-1.254173426,4.56433139,3.310157964,1.200301294,0.833124154,37.9
00004661_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)[C@@H](C)[C@@H]2C)c(C)c1C,-94.73486328,67.28674316,-0.27883,0.06591,-7.587354662,1.793503374,-2.896925644,9.380858036,0.447303336,2.235619365,16.56851116,3.714628214,1.836053947,1.966260175,13.54998006,14.48533742,-1161.304589,-1161.038941,-1161.244156,7.228653987,-1.644466536,4.436560262,2.792093725,0.878584637,1.138194271,38
00004662_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)[C@@H](CCO)[C@@H]2CCO)c(C)c1C,-107.0307999,70.94548798,-0.28406,0.06097,-7.729670284,1.659079058,-3.035295613,9.388749342,0.490641465,2.038148163,15.92107407,3.572312592,1.885777019,1.990133244,13.59970313,14.50921049,-1390.381473,-1390.111337,-1390.331659,7.35077875,-1.35550868,4.353143715,2.997635035,1.032106495,0.968892265,37.6
00004663_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)c(C)c1C,-128.1296082,76.40930939,-0.27893,0.04991,-7.590075802,1.358120974,-3.115977414,8.948196776,0.542529154,1.843218919,15.28197115,3.711907074,1.948176175,2.043504255,13.66210229,14.5625815,-1623.414951,-1623.151688,-1623.364492,7.163754798,-1.373060033,4.268407415,2.895347383,0.981986447,1.018343993,36.7
00004664_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)[C@@H](Cl)[C@@H]2Cl)c(C)c1C,-97.50661469,49.51239014,-0.29923,0.02664,-8.142467222,0.724911696,-3.708777763,8.867378918,0.775597424,1.289328676,13.46596416,3.159515654,1.804702233,1.943259224,13.51862835,14.46233647,-2001.889806,-2001.60011,-2001.874072,7.883033734,-0.428144168,4.155588951,3.727444783,1.671705837,0.598191367,37.5
00004665_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)[C@@H](F)[C@@H]2F)c(C)c1C,-97.26734161,48.79381561,-0.29853,0.05296,-8.123419242,1.441115744,-3.341151749,9.564534986,0.583577509,1.713568436,14.85689383,3.178563634,1.799507828,1.947662295,13.51343394,14.46673954,-1281.182044,-1280.892424,-1281.139736,7.880965668,-1.151259911,4.51611279,3.364852878,1.253537657,0.797742289,35.9
00004666_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(C)c1C,-131.2033539,58.9720726,-0.27888,0.04466,-7.588715232,1.215261124,-3.186727054,8.803976356,0.57674106,1.733880365,14.92348934,3.713267644,1.918629604,2.226654589,13.63255572,14.74573183,-1544.772614,-1544.501629,-1544.736334,7.373881229,-0.987229592,4.18055541,3.193325818,1.219614236,0.819931394,35.9
00004667_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)[C@@H]3CCCC[C@H]32)c(C)c1C,-95.47206879,69.80187988,-0.28177,0.06582,-7.667356178,1.791054348,-2.938150915,9.458410526,0.456352089,2.191290507,16.42317277,3.634626698,1.859963428,2.261586692,13.57388954,14.78066394,-1238.725444,-1238.444665,-1238.665213,7.640389681,-1.638969833,4.639679757,3.000709924,0.970353615,1.030552146,34.8
00004668_LB-C,Cc1c(C)c(C)c(N2[C]N(c3c(C)c(C)c(C)c(C)c3C)c3ccccc32)c(C)c1C,-96.51055908,53.74734116,-0.29735,0.04225,-8.09130979,1.14968165,-3.47081407,9.24099144,0.651799668,1.53421373,14.26885422,3.210673086,1.830106279,3.252698084,13.54403239,15.77177533,-1235.107791,-1234.827367,-1235.0746,7.630729634,-0.903173577,4.266951605,3.363778028,1.325888324,0.754211333,34
00004669_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1C,-34.90804672,38.16548157,-0.29655,0.05452,-8.06954067,1.483565528,-3.292987571,9.553106198,0.5675519,1.761953401,15.01553073,3.232442206,1.741910614,1.872435726,13.45583673,14.39151297,-1114.940464,-1114.651757,-1114.890655,7.85612166,-1.355372623,4.605747141,3.250374519,1.146929498,0.871893174,36.1
00004670_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=C2C#N)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1C,-35.34705734,37.35851288,-0.30095,0.02982,-8.18927083,0.811443948,-3.688913441,9.000714778,0.755944539,1.322848368,13.57586318,3.112712046,1.756108063,1.905416773,13.47003418,14.42449402,-1207.179839,-1206.888325,-1207.152331,7.93250406,-0.748531191,4.340517625,3.591986434,1.486270493,0.672825037,32.1
00004671_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=C2C(C)C)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1C,-94.93849182,28.85607719,-0.2903,0.04509,-7.89946942,1.226962026,-3.336253697,9.126431446,0.609799613,1.639882969,14.61530567,3.402513456,1.808596926,1.972598724,13.52252304,14.49167597,-1232.895931,-1232.619387,-1232.856394,7.525149402,-1.075857122,4.300503262,3.22464614,1.208968125,0.827151667,32
00004672_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1C,-34.45065308,36.6685257,-0.29898,0.04745,-8.135664372,1.29118093,-3.422241721,9.426845302,0.62119076,1.609811453,14.51671198,3.166318504,1.766604177,1.920580776,13.48053029,14.43965802,-1452.04497,-1451.755491,-1452.002409,7.877128861,-1.158144395,4.517636628,3.359492233,1.249125261,0.800560225,36.4
00004673_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=C2CCO)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1C,-83.76271057,30.73287201,-0.29185,0.04665,-7.94164709,1.26941181,-3.33611764,9.2110589,0.604147744,1.655224256,14.66560423,3.360335786,1.794661333,1.953285471,13.50858745,14.47236272,-1268.803076,-1268.524402,-1268.761853,7.583109684,-1.121735542,4.352422613,3.230687071,1.199026367,0.834010016,31.9
00004674_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1C,-142.9113312,20.2563343,-0.2919,0.04318,-7.94300766,1.174988252,-3.384009704,9.117995912,0.627962646,1.592451409,14.45979463,3.358975216,1.835207897,1.970510294,13.54913401,14.48958754,-1385.31858,-1385.040262,-1385.280772,7.573422425,-1.028808611,4.301115518,3.272306907,1.244792479,0.803346756,31.3
00004675_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1C,-34.98918915,37.78503418,-0.2977,0.04013,-8.10083378,1.091993482,-3.504420149,9.192827262,0.667964285,1.49708603,14.14712584,3.201149096,1.745129551,1.881311018,13.45905567,14.40038826,-1574.545616,-1574.256882,-1574.510742,7.856856368,-0.948970364,4.402913366,3.453943002,1.354753236,0.738141806,31.7
00004676_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1C,-34.6015358,37.79564285,-0.29884,0.05193,-8.131854776,1.413088002,-3.359383387,9.544942778,0.591174667,1.691547449,14.78469492,3.1701281,1.742707756,2.044165671,13.45663387,14.56324292,-1214.185827,-1213.895842,-1214.13859,7.890897829,-1.285384902,4.588141365,3.302756464,1.188738466,0.841227931,36
00004677_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1C,-97.13135529,3.689436913,-0.28591,0.03265,-7.780011374,0.88845221,-3.445779582,8.668463584,0.684861672,1.460148875,14.02602218,3.521971502,1.814441416,1.958840326,13.52836753,14.47791757,-1345.999236,-1345.726781,-1345.975573,7.413881987,-0.643903358,4.028892673,3.384989314,1.421997753,0.703235991,36.8
00004678_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3C(C)(C)C)c(C)c1C,99.48073578,123.7971344,-0.29295,0.06664,-7.97157963,1.813367696,-3.079105967,9.784947326,0.484463188,2.064140319,16.00629301,3.330403246,1.730993956,2.852462887,13.44492007,15.37154013,-943.864572,-943.572783,-943.80438,7.939987195,-1.637908589,4.788947892,3.151039303,1.036662845,0.964633782,35.4
00004679_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3C(C)C)c(C)c1C,80.25700378,152.1507416,-0.29281,0.06707,-7.967770034,1.825068598,-3.071350718,9.792838632,0.481637429,2.0762506,16.04599827,3.334212842,1.70610957,2.908490137,13.42003568,15.42756738,-904.546232,-904.254575,-904.485657,7.93639529,-1.648330555,4.792362922,3.144032367,1.031322094,0.969629184,37.8
00004680_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-95.46211243,2.971132755,-0.29245,0.03342,-7.95797393,0.909404988,-3.524284471,8.867378918,0.700352446,1.427852513,13.92013402,3.344008946,1.815089028,2.891374713,13.52901514,15.41045196,-1387.264255,-1386.975547,-1387.236347,7.856148871,-0.759415751,4.307782311,3.54836656,1.461413824,0.684268879,33.9
00004681_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C,-135.2483673,-76.46472931,-0.30482,-0.00759,-8.294578948,-0.206534526,-4.250556737,8.088044422,1.116909826,0.895327426,12.17417569,3.007403928,1.903451933,2.002127303,13.61737805,14.52120455,-2711.659524,-2711.365043,-2711.674146,8.013240283,0.397885091,3.807677596,4.205562687,2.322512485,0.430568191,44.9
00004682_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-97.29450989,4.505209923,-0.2944,0.04012,-8.01103616,1.091721368,-3.459657396,9.102757528,0.657450737,1.521026509,14.22561806,3.290946716,1.820164031,2.800024278,13.53409015,15.31910152,-1363.238685,-1362.95151,-1363.204147,7.814433795,-0.939827333,4.377130564,3.437303231,1.349634575,0.740941302,47.2
00004683_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-151.3171997,58.00780487,-0.2912,0.03715,-7.92395968,1.01090351,-3.456528085,8.93486319,0.668593696,1.495676681,14.14250509,3.378023196,1.89370149,2.15338001,13.60762761,14.67245726,-1771.974544,-1771.690716,-1771.942759,7.723357239,-0.864914349,4.294135794,3.429221445,1.369258016,0.730322545,45.4
00004684_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-94.99552155,5.138428688,-0.29109,0.03965,-7.920966426,1.07893201,-3.421017208,8.999898436,0.650193934,1.53800266,14.28127676,3.38101645,1.815305478,2.941428989,13.52923159,15.46050623,-1288.009766,-1287.724447,-1287.975408,7.763929437,-0.934929281,4.349429359,3.414500078,1.340269012,0.746118869,45.4
00004685_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3C)c(C)c1C,-1.413197517,195.9878235,-0.29227,0.06755,-7.953075878,1.83813007,-3.057472904,9.791205948,0.47737432,2.094792197,16.1067895,3.348906998,1.647733089,1.870433661,13.3616592,14.38951091,-825.912821,-825.628653,-825.854482,7.732609115,-1.587485865,4.66004749,3.072561625,1.01293334,0.987231795,31.4
00004686_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)c(C)c1C,97.44558716,104.9218445,-0.29262,0.06688,-7.962599868,1.819898432,-3.071350718,9.7824983,0.482146531,2.074058272,16.03881041,3.339383008,1.76196759,3.016613878,13.47589371,15.53569112,-1021.290162,-1021.000674,-1021.229548,7.877373763,-1.6493918,4.763382781,3.113990982,1.017862754,0.982450724,39.8
00004687_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,150.3154297,49.34459305,-0.29451,0.06488,-8.014029414,1.765475632,-3.124276891,9.779505046,0.499059311,2.00376985,15.80835994,3.287953462,1.880098877,2.02991954,13.59402499,14.54899679,-1545.752633,-1545.461259,-1545.694367,7.928694464,-1.585499432,4.757096948,3.171597516,1.057265693,0.945836044,41.3
00004688_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)c(C)c1C,-36.97567749,45.1568222,-0.29567,0.05153,-8.045594638,1.402203442,-3.321695598,9.44779808,0.583927681,1.712540838,14.8535247,3.256388238,1.750903631,1.920640451,13.46482975,14.4397177,-1132.178565,-1131.891579,-1132.127918,7.80929084,-1.378175776,4.593733308,3.215557532,1.125425612,0.88855273,33.8
00004689_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)c(C)c1C,-40.10433197,45.4636116,-0.2929,0.04676,-7.97021906,1.272405064,-3.348906998,9.242624124,0.606709628,1.648234929,14.64268874,3.331763816,1.743593572,1.923580161,13.45751969,14.44265741,-1056.963181,-1056.678997,-1056.918179,7.733044498,-1.224567423,4.47880596,3.254238537,1.182242383,0.845850237,31.6
00004690_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)c(C)c1C,-25.14993477,36.00771332,-0.2936,0.04403,-7.98926704,1.198117942,-3.395574549,9.187384982,0.62748685,1.593658896,14.46375355,3.312715836,1.719761439,1.90548977,13.43368755,14.42456702,-1017.643336,-1017.358626,-1017.602278,7.747357694,-1.117245661,4.432301678,3.315056016,1.239716652,0.806635934,30.5
00004691_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3C(C)(C)C)c(C)c1C,99.01954651,123.1843338,-0.29608,0.06331,-8.056751312,1.722753734,-3.166998789,9.779505046,0.512801071,1.950073929,15.63231032,3.245231564,1.737179829,1.913884038,13.45110594,14.43296128,-1019.080378,-1018.793018,-1019.026697,7.819467904,-1.460735163,4.640101534,3.17936637,1.089240229,0.918071123,36.8
00004692_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3C(C)C)c(C)c1C,79.02922821,151.0520782,-0.29586,0.06383,-8.050764804,1.736903662,-3.156930571,9.787668466,0.509120771,1.964170502,15.67852791,3.251218072,1.712848833,1.897937921,13.42677495,14.41701517,-979.762886,-979.475523,-979.70864,7.819549538,-1.476109604,4.647829571,3.171719967,1.082204865,0.924039461,35.1
00004693_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-96.20275116,2.975221634,-0.29498,0.03298,-8.026818772,0.897431972,-3.5646934,8.924250744,0.711938705,1.404615303,13.84394756,3.275164104,1.822524547,1.971043184,13.53645066,14.49012043,-1462.476234,-1462.190981,-1462.43987,7.762133484,-0.98951535,4.375824417,3.386309067,1.310277562,0.763197073,35.3
00004695_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-99.70510864,4.532091141,-0.29337,0.03854,-7.983008418,1.048727356,-3.467140531,9.031735774,0.665490209,1.502651708,14.1653737,3.318974458,1.828547526,1.979991555,13.54247364,14.4990688,-1438.447113,-1438.16348,-1438.414601,7.718051016,-0.884697037,4.301374027,3.41667699,1.356971235,0.736935297,35.6
00004696_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-151.039566,57.17578888,-0.29715,0.04153,-8.08586751,1.130089442,-3.477889034,9.215956952,0.656237447,1.523838671,14.23483813,3.216115366,1.897876922,2.61897141,13.61180304,15.13804866,-1847.189975,-1846.905893,-1847.155572,7.730268935,-0.936153794,4.333211365,3.39705757,1.331575957,0.750989829,62.5
00004697_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-96.91336823,4.50884819,-0.29636,0.04597,-8.064370504,1.250908058,-3.406731223,9.315278562,0.62294528,1.605277433,14.50184655,3.237612372,1.821097315,2.602573505,13.53502343,15.12165075,-1363.226939,-1362.936653,-1363.186917,7.89908846,-1.089054651,4.494071556,3.405016905,1.289937196,0.775231541,55.1
00004698_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3C)c(C)c1C,-2.290204048,196.1097412,-0.29554,0.06453,-8.042057156,1.755951642,-3.143052757,9.798008798,0.504121849,1.983647408,15.74238569,3.25992572,1.6588513,1.864719058,13.37277741,14.3837963,-901.131054,-900.843622,-901.075794,7.821427125,-1.503701964,4.662564544,3.15886258,1.070056265,0.934530298,30.9
00004699_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)c(C)c1C,97.26774597,104.7364273,-0.29534,0.06492,-8.036614876,1.766564088,-3.135025394,9.803178964,0.501285565,1.994870926,15.77918357,3.265368,1.76743248,1.93641065,13.48135859,14.4554879,-1096.500691,-1096.214094,-1096.445736,7.798705606,-1.495402487,4.647054046,3.151651559,1.068731658,0.935688573,36.6
00004700_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,151.1951904,48.92658615,-0.29642,0.06366,-8.066003188,1.732277724,-3.166862732,9.798280912,0.511774446,1.953985801,15.64513594,3.235979688,1.884168962,2.016103189,13.59809508,14.53518043,-1620.968774,-1620.681242,-1620.915252,7.824148265,-1.456408551,4.640278408,3.183869857,1.092286537,0.915510689,37.3
00004701_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)c(C)c1C,-36.68364334,46.03831863,-0.2986,0.05221,-8.12532404,1.420707194,-3.352308423,9.546031234,0.588620102,1.698888631,14.80876402,3.176658836,1.758590331,1.904730174,13.47251645,14.42380742,-1207.396839,-1207.097478,-1207.345809,8.146031915,-1.388597742,4.767314829,3.378717087,1.197291302,0.83521863,31.2
00004702_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)c(C)c1C,-37.32759094,45.74662018,-0.29605,0.04733,-8.05593497,1.287915562,-3.384009704,9.343850532,0.612783865,1.631896755,14.58912174,3.246047906,1.75142875,1.935660191,13.46535486,14.45473744,-1132.182476,-1131.889141,-1132.137699,7.982056019,-1.218444858,4.600250438,3.381805581,1.243041997,0.804478048,32
00004703_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)c(C)c1C,-24.31478119,36.60853195,-0.29555,0.04484,-8.04232927,1.220159176,-3.411085047,9.262488446,0.628098014,1.592108202,14.45866938,3.259653606,1.727555022,1.904850216,13.44148114,14.42392746,-1092.860522,-1092.573742,-1092.819501,7.803685292,-1.116238839,4.459962066,3.343723226,1.253428263,0.797811912,37.8
00004704_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1C,-34.03699112,38.25968933,-0.29504,0.03658,-8.028451456,0.995393012,-3.516529222,9.023844468,0.68518345,1.459463156,14.02377396,3.27353142,1.737650915,1.911789996,13.45157703,14.43086724,-1130.97443,-1130.688309,-1130.942447,7.785752979,-0.870302206,4.328027593,3.457725387,1.381214028,0.724000756,31.4
00004705_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)c(C)c1C,-43.16376114,46.01063538,-0.2921,0.04904,-7.94844994,1.334447056,-3.307001442,9.282896996,0.589054179,1.697636713,14.80465943,3.353532936,1.75117366,1.930462807,13.46509977,14.44954005,-1095.077077,-1094.793877,-1095.033326,7.70626848,-1.190525961,4.448397221,3.257871259,1.19298307,0.838234863,39.1
00004706_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3C(C)(C)C)c(C)c1C,79.72889709,147.8646851,-0.29382,0.06421,-7.995253548,1.747243994,-3.124004777,9.742497542,0.50086776,1.996534973,15.78463938,3.306729328,1.715155985,1.904182251,13.4290821,14.4232595,-979.759519,-979.474221,-979.700039,7.763357997,-1.618534072,4.690946035,3.072411963,1.006163277,0.993874476,35.1
00004707_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3C(C)C)c(C)c1C,47.31158447,183.578949,-0.29347,0.06409,-7.985729558,1.743978626,-3.120875466,9.729708184,0.500521881,1.997914655,15.78916286,3.316253318,1.68664741,1.888794332,13.40057352,14.40787158,-940.440682,-940.155491,-940.385551,7.760446377,-1.500191693,4.630319035,3.130127342,1.057993748,0.94518517,36.4
00004708_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-72.34223938,-11.46080399,-0.29114,0.03046,-7.922326996,0.828859244,-3.546733876,8.75118624,0.718720916,1.391360648,13.80049031,3.37965588,1.80159322,1.967802173,13.51551934,14.48687942,-1423.156618,-1422.874696,-1423.131491,7.671492311,-0.683740848,4.177616579,3.493875732,1.461020584,0.684453054,46.6
00004709_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C,-133.1393433,-75.81608582,-0.29698,-0.0218,-8.081241572,-0.59320852,-4.337225046,7.488033052,1.25610564,0.796111384,11.84888196,3.220741304,1.898593951,2.010664377,13.61252007,14.52974162,-2747.540325,-2747.253624,-2747.568969,7.801535591,0.779443342,3.511046125,4.290489466,2.621483627,0.381463378,41.3
00004710_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-84.11151886,-9.611269951,-0.2961,0.03765,-8.05729554,1.02450921,-3.516393165,9.08180475,0.680757913,1.468950976,14.05488111,3.244687336,1.807697487,1.958965236,13.5216236,14.47804248,-1399.13349,-1398.846626,-1399.101156,7.80597105,-0.879853408,4.342912229,3.463058821,1.380729769,0.724254682,47.9
00004711_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-176.569931,49.2479744,-0.29037,0.0312,-7.901374218,0.84899568,-3.526189269,8.750369898,0.710484866,1.407489517,13.85337108,3.400608658,1.884413581,2.027557733,13.5983397,14.54663498,-1807.867065,-1807.586647,-1807.839227,7.630566365,-0.757510953,4.194038659,3.436527706,1.407917718,0.71026878,44.6
00004712_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-86.90937042,-4.188834667,-0.29077,0.03433,-7.912258778,0.934167362,-3.489045708,8.84642614,0.688042819,1.453397918,14.00388822,3.389724098,1.8025899,1.967910983,13.51651601,14.48698823,-1323.906162,-1323.624887,-1323.87622,7.653886535,-0.814763739,4.234325137,3.419561398,1.380786758,0.72422479,33
00004713_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3C)c(C)c1C,-36.22879028,98.45443726,-0.29321,0.06462,-7.978654594,1.758400668,-3.110126963,9.737055262,0.496705085,2.013267087,15.83949797,3.323328282,1.632618313,1.854752755,13.34654443,14.37383,-861.805948,-861.520655,-861.74487,7.76322194,-1.662017889,4.712619915,3.050602025,0.987367206,1.012794423,29.5
00004714_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)c(C)c1C,97.60552216,121.8289032,-0.29302,0.0648,-7.973484428,1.76329872,-3.105092854,9.736783148,0.495112271,2.019743922,15.86073318,3.328498448,1.747076164,1.927827365,13.46100228,14.44690461,-1057.176735,-1056.892373,-1057.116503,7.737888127,-1.638997045,4.688442586,3.049445541,0.991706514,1.008362843,29.9
00004715_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,152.5392456,48.80588913,-0.29383,0.06385,-7.995525662,1.73744789,-3.129038886,9.732973552,0.50297498,1.988170466,15.75721517,3.306457214,1.868906282,2.009642909,13.5828324,14.52872016,-1581.647019,-1581.361984,-1581.587394,7.756201399,-1.622479725,4.689340562,3.066860837,1.002873994,0.997134243,29.6
00004716_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)c(C)c1C,-23.06917572,37.10739899,-0.29596,0.04603,-8.053485944,1.252540742,-3.400472601,9.306026686,0.621275562,1.60959172,14.51599155,3.248496932,1.736638939,1.908763867,13.45056505,14.42784111,-1168.072736,-1167.785255,-1168.026532,7.822760483,-1.257275526,4.540018005,3.282742479,1.186823287,0.842585422,29.6
00004717_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)c(C)c1C,-24.18346786,36.89941788,-0.29353,0.03851,-7.987362242,1.047911014,-3.469725614,9.035273256,0.666222011,1.501001143,14.15996208,3.314620634,1.730165023,1.910466196,13.44409114,14.42954344,-1092.856475,-1092.57153,-1092.819945,7.753752373,-0.994032442,4.373892408,3.379859966,1.305868129,0.765774107,29.3
00004718_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)c(C)c1C,-1.95004642,33.12876511,-0.29374,0.03614,-7.993076636,0.983419996,-3.50482832,8.976496632,0.684221365,1.46151531,14.03050223,3.30890624,1.704929779,1.893668235,13.41885589,14.41274548,-1053.536099,-1053.250994,-1053.503101,7.758106197,-0.897921777,4.328013987,3.43009221,1.359229961,0.735710681,32.5
00004719_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)(C)C)c(C)c1C,100.0375748,124.8444672,-0.29905,0.05481,-8.13756917,1.491456834,-3.323056168,9.629026004,0.573407024,1.743961894,14.95654305,3.164413706,1.738902039,1.905259359,13.45282815,14.42433661,-1036.096447,-1035.806218,-1036.043828,7.897537411,-1.431836657,4.664687034,3.232850377,1.120259675,0.89265018,39.6
00004720_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)C)c(C)c1C,81.53579712,151.6111908,-0.29866,0.05737,-8.126956724,1.561118018,-3.282919353,9.688074742,0.556228134,1.79782348,15.13313583,3.175026152,1.716612536,1.88983711,13.43053865,14.40891436,-996.776972,-996.486989,-996.723273,7.890843406,-1.461224969,4.676034187,3.214809219,1.105102946,0.904893072,34.3
00004721_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-93.44057465,2.888551235,-0.29614,0.02714,-8.058383996,0.738517396,-3.6599333,8.796901392,0.761353979,1.313449496,13.54504765,3.24359888,1.822591076,1.969003103,13.53651719,14.48808035,-1479.496389,-1479.209877,-1479.475142,7.796392637,-0.578160616,4.187276626,3.60911601,1.555392626,0.642924483,46.7
00004722_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C,-134.930481,-76.5086441,-0.30454,-0.01048,-8.286959756,-0.285175472,-4.286067614,8.001784284,1.147892454,0.871161751,12.09494513,3.01502312,1.907098109,2.006766656,13.62102422,14.5258439,-2803.884226,-2803.590297,-2803.901638,7.998219591,0.473804897,3.762207347,4.236012244,2.384743593,0.419332293,67.7
00004723_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-99.87358856,3.629799128,-0.30147,0.03679,-8.203420758,1.001107406,-3.601156676,9.204528164,0.704453785,1.419539538,13.89287876,3.098562118,1.827976384,1.95992962,13.5419025,14.47900687,-1455.474467,-1455.182904,-1455.444428,7.933837418,-0.817403245,4.375620331,3.558217087,1.446755874,0.691201617,40
00004724_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-151.9163666,57.9022522,-0.29906,0.04107,-8.137841284,1.117572198,-3.510134543,9.255413482,0.665612862,1.502374815,14.16446586,3.164141592,1.899083357,2.018364645,13.61300947,14.53744189,-1864.208675,-1863.919819,-1864.176831,7.860176158,-0.866519822,4.36334799,3.496828168,1.401195512,0.71367628,53.4
00004725_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-95.16588593,4.827095032,-0.29941,0.03791,-8.147365274,1.031584174,-3.55789055,9.178949448,0.689544334,1.450233075,13.99351184,3.154617602,1.823504866,2.52410524,13.53743098,15.04318249,-1380.240345,-1379.944569,-1380.20898,8.048479046,-0.853485561,4.450982304,3.597496743,1.453834449,0.687836225,53.9
00004726_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C)c(C)c1C,-0.598570824,196.0645294,-0.29863,0.05661,-8.126140382,1.540437354,-3.292851514,9.666577736,0.56084332,1.783029172,15.08463061,3.175842494,1.663509546,1.854897943,13.37743566,14.37397519,-918.143452,-917.853128,-918.089344,7.900122494,-1.472354431,4.686238462,3.213884031,1.102061989,0.907389974,29.6
00004727_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C2CCCCC2)c(C)c1C,97.77777863,105.2457504,-0.2988,0.05467,-8.13076632,1.487647238,-3.321559541,9.618413558,0.573522739,1.743610029,14.95538941,3.171216556,1.770732575,1.926939352,13.48465869,14.4460166,-1113.514974,-1113.225145,-1113.462041,7.886652851,-1.440381036,4.663516943,3.223135907,1.11381659,0.897813885,41.9
00004728_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,151.2583313,49.48175049,-0.29909,0.05399,-8.138657626,1.469143486,-3.33475707,9.607801112,0.578727879,1.727927816,14.90397307,3.16332525,1.88476874,2.010202279,13.59869486,14.52927953,-1637.983919,-1637.693809,-1637.938177,7.894299254,-1.244703859,4.569501556,3.324797698,1.209571722,0.826738904,32.2
00004729_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3COc2ccccc2)c(C)c1C,-36.97527313,44.67667389,-0.30129,0.04648,-8.198522706,1.264785872,-3.466868417,9.463308578,0.635040933,1.574701642,14.40159953,3.10346017,1.760276018,1.909786233,13.47420213,14.42886348,-1224.409201,-1224.116768,-1224.363711,7.957511336,-1.237846586,4.597678961,3.359832375,1.227627427,0.814579389,33.2
00004730_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3Cc2ccccc2)c(C)c1C,-42.32913971,46.04543686,-0.29748,0.04556,-8.094847272,1.239751384,-3.427547944,9.334598656,0.62927638,1.589126863,14.44889464,3.207135604,1.752378151,1.914521772,13.46630427,14.43359902,-1149.192052,-1148.903775,-1149.150546,7.844420758,-1.129436368,4.486928563,3.357492195,1.256177102,0.796066095,44.2
00004731_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3c2ccccc2)c(C)c1C,-25.65828323,35.17092514,-0.29798,0.03216,-8.108452972,0.875118624,-3.616667174,8.983571596,0.728011198,1.373605244,13.74227673,3.193529904,1.729524203,1.897289795,13.44345032,14.41636704,-1109.872368,-1109.583255,-1109.844667,7.867169488,-0.753782991,4.31047624,3.556693248,1.46736302,0.681494618,34.1
00004732_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)(C)C)c(C)c1C,99.88510895,78.83588409,-0.29313,0.06646,-7.976477682,1.808469644,-3.084004019,9.784947326,0.486005722,2.057588941,15.9848134,3.325505194,1.798284987,1.9625638,13.5122111,14.48164105,-1061.818556,-1061.534614,-1061.759121,7.726459339,-1.617309559,4.671884449,3.05457489,0.998572189,1.001429853,39.1
00004733_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)C)c(C)c1C,102.4406662,97.03852844,-0.29272,0.06607,-7.965321008,1.797857198,-3.083731905,9.763178206,0.487003426,2.053373647,15.97099296,3.336661868,1.776655059,2.857172587,13.49058117,15.37624983,-1022.49903,-1022.208616,-1022.438789,7.90257152,-1.639241947,4.770906733,3.131664786,1.027826038,0.972927288,34.2
00004734_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-120.1322861,33.76998901,-0.29278,0.03376,-7.966953692,0.918656864,-3.524148414,8.885610556,0.698861489,1.430898706,13.93012139,3.335029184,1.871155819,2.996849439,13.58508193,15.51592668,-1505.219079,-1504.93186,-1505.191239,7.815631097,-0.757565376,4.286598236,3.52903286,1.452675553,0.688384958,33.6
00004735_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C,-162.3330841,-66.04367065,-0.29871,-0.00315,-8.128317294,-0.08571591,-4.107016602,8.042601384,1.048639897,0.953616206,12.36528365,3.173665582,1.946755356,2.051025216,13.66068147,14.57010246,-2829.606977,-2829.319225,-2829.617633,7.830134773,0.289964678,3.770085047,4.060049726,2.18615808,0.457423463,67.9
00004736_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-118.5224304,35.32321167,-0.2942,0.03763,-8.00559388,1.023964982,-3.490814449,9.029558862,0.674771919,1.481982241,14.09760594,3.296388996,1.876615259,2.801999585,13.59054137,15.32107683,-1481.190361,-1480.904311,-1481.159036,7.78382097,-0.852397105,4.318109037,3.465711933,1.390789243,0.719016203,49.4
00004737_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-135.9994507,64.62493896,-0.28983,0.0378,-7.886680062,1.02859092,-3.429044571,8.915270982,0.659449763,1.51641574,14.21050101,3.415302814,1.940292858,2.931083157,13.65421897,15.4501604,-1889.927831,-1889.651373,-1889.899153,7.522809221,-0.780368529,4.151588875,3.371220346,1.368768315,0.730583831,50.9
00004738_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-118.5811157,36.29595184,-0.29047,0.04056,-7.904095358,1.103694384,-3.400200487,9.007789742,0.641742519,1.558257356,14.34768462,3.397887518,1.869360798,2.895507773,13.58328691,15.41458502,-1405.963999,-1405.682559,-1405.929612,7.658376416,-0.935718412,4.297047414,3.361329002,1.314685594,0.760638136,45.5
00004739_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C)c(C)c1C,100.5758514,127.0578156,-0.29268,0.06686,-7.964232552,1.819354204,-3.072439174,9.783586756,0.482434649,2.07281961,16.03474928,3.337750324,1.731062965,1.918936298,13.44498908,14.43801354,-943.867081,-943.58311,-943.806806,7.727248469,-1.640167135,4.683707802,3.043540667,0.988868241,1.01125707,31.4
00004740_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C2CCCCC2)c(C)c1C,94.67137909,73.39952087,-0.29251,0.0665,-7.959606614,1.8095581,-3.075024257,9.769164714,0.483960219,2.066285537,16.01332641,3.342376262,1.824726436,1.982408137,13.53865255,14.50148538,-1139.236119,-1138.952877,-1139.175944,7.707411359,-1.637445995,4.672428677,3.034982682,0.985688655,1.014519133,34
00004741_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,135.7195435,56.10214996,-0.29355,0.06629,-7.98790647,1.803843706,-3.092031382,9.791750176,0.488199653,2.048342302,15.95449699,3.314076406,1.926722367,2.055008216,13.64064848,14.57408546,-1663.707628,-1663.423411,-1663.651949,7.733942474,-1.515103541,4.624523007,3.109419467,1.04534991,0.956617483,29.5
00004742_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3COc2ccccc2)c(C)c1C,-76.70401001,48.22580719,-0.29558,0.05278,-8.043145612,1.436217692,-3.30346396,9.479363304,0.57561219,1.737280791,14.93463811,3.258837264,1.814972293,1.965175163,13.52889841,14.48425241,-1250.131955,-1249.845582,-1250.079468,7.792610252,-1.428244752,4.610427502,3.18218275,1.098193937,0.910585978,31.8
00004743_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3Cc2ccccc2)c(C)c1C,-78.27701569,49.99644852,-0.29289,0.04601,-7.969946946,1.251996514,-3.358975216,9.22194346,0.611731928,1.634702971,14.59832232,3.33203593,1.809693064,1.967856066,13.52361918,14.48693331,-1174.916485,-1174.632861,-1174.873219,7.717806114,-1.177328432,4.447567273,3.270238841,1.202282216,0.831751469,29.8
00004744_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3c2ccccc2)c(C)c1C,-68.77758789,48.22309113,-0.29316,0.04728,-7.977294024,1.286554992,-3.345369516,9.263849016,0.604041429,1.655515585,14.6665594,3.324688852,1.787856516,2.885725717,13.50178263,15.40480296,-1135.594931,-1135.304959,-1135.552073,7.890544081,-1.166226181,4.528385131,3.36215895,1.248139511,0.801192488,34.4
00004745_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)(C)C)c(C)c1C,101.0165253,123.5736847,-0.29683,0.06057,-8.077159862,1.648194498,-3.214482682,9.72535436,0.531235086,1.882405788,15.41045081,3.224823014,1.754949166,1.922360817,13.46887528,14.44143806,-1280.96944,-1280.681445,-1280.914179,7.836747143,-1.503729175,4.670238159,3.166508984,1.073476213,0.931553013,35.5
00004746_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)C)c(C)c1C,83.57550812,153.2730408,-0.29671,0.06124,-8.073894494,1.666426136,-3.203734179,9.74032063,0.526877558,1.897974179,15.46149397,3.228088382,1.729603956,1.906961178,13.44353007,14.42603842,-1241.651538,-1241.363432,-1241.598993,7.839767608,-1.429823013,4.634795311,3.204972298,1.108123093,0.902426821,37.9
00004747_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-102.4546814,8.185663223,-0.2961,0.02771,-8.05729554,0.754027894,-3.651633823,8.811323434,0.756664403,1.321589856,13.57173697,3.244687336,1.835007584,1.977103874,13.5489337,14.49618112,-1724.36863,-1724.082368,-1724.346798,7.789589787,-0.594079285,4.191834536,3.597755251,1.543935327,0.647695524,33.6
00004749_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-103.1645737,8.71909523,-0.29765,0.03857,-8.09947321,1.049543698,-3.524964756,9.149016908,0.679055283,1.472634151,14.06695691,3.202509666,1.840165057,1.97873566,13.55409117,14.49781291,-1700.345882,-1700.05806,-1700.314664,7.832039571,-0.849485485,4.340762528,3.491277043,1.404017763,0.712241701,45.8
00004750_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-151.6570587,59.221138,-0.29717,0.0398,-8.086411738,1.08301372,-3.501699009,9.169425458,0.668629458,1.495596684,14.1422428,3.215571138,1.909520327,2.031219806,13.62344644,14.55029705,-2109.086027,-2108.799096,-2109.055186,7.807794213,-0.839226787,4.3235105,3.484283713,1.403978664,0.712261536,46.4
00004751_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-102.9956894,9.11570549,-0.29731,0.03588,-8.090221334,0.976345032,-3.556938151,9.066566366,0.697717774,1.433244267,13.93781165,3.211761542,1.833664803,1.974610774,13.54759092,14.49368802,-1625.120644,-1624.833172,-1625.090677,7.822515581,-0.815444024,4.318979802,3.503535778,1.421025741,0.70371702,31.1
00004752_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C)c(C)c1C,3.557297468,197.0255585,-0.2963,0.06127,-8.06273782,1.667242478,-3.197747671,9.729980298,0.525468185,1.903064789,15.47818425,3.239245056,1.678028207,1.874228245,13.39195432,14.39330549,-1163.017837,-1162.729833,-1162.965255,7.836992046,-1.430829835,4.63391094,3.203081105,1.107026948,0.903320377,31.4
00004753_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)c(C)c1C,97.50841522,107.6456146,-0.29622,0.06102,-8.060560908,1.660439628,-3.20006064,9.721000536,0.526714717,1.898560961,15.46341781,3.241421968,1.783017245,1.944317738,13.49694336,14.46339498,-1358.387046,-1358.099742,-1358.335121,7.817944066,-1.412951945,4.615448005,3.20249606,1.11104935,0.900050029,36.1
00004754_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,149.912735,50.56010818,-0.29696,0.06108,-8.080697344,1.662072312,-3.209312516,9.742769656,0.52858105,1.891857456,15.44143943,3.221285532,1.895796243,2.023326383,13.60972236,14.54240363,-1882.858288,-1882.570353,-1882.80699,7.835114459,-1.395890397,4.615502428,3.219612031,1.122944012,0.890516347,29.8
00004755_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)c(C)c1C,-37.27848053,43.34188461,-0.29637,0.05368,-8.064642618,1.460707952,-3.301967333,9.52535057,0.572314278,1.747291721,14.96746036,3.237340258,1.770092747,1.933587582,13.48401886,14.45266483,-1469.279523,-1468.991951,-1469.223874,7.825236721,-1.514287199,4.66976196,3.155474761,1.066116544,0.937983755,40.6
00004756_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)c(C)c1C,-40.46054459,48.28158569,-0.29668,0.03964,-8.073078152,1.078659896,-3.497209128,9.151738048,0.66820486,1.496547032,14.14535865,3.228904724,1.76904223,1.927705773,13.48296835,14.44678302,-1394.067147,-1393.779364,-1394.029993,7.830978326,-1.011012356,4.420995341,3.409982985,1.315086656,0.760406164,29.9
00004757_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)c(C)c1C,-27.01513672,35.61490631,-0.29709,0.03717,-8.084234826,1.011447738,-3.536393544,9.095682564,0.687473381,1.454601774,14.00783523,3.21774805,1.746254898,1.910820997,13.46018101,14.42989824,-1354.747276,-1354.459212,-1354.713444,7.83862473,-0.920616085,4.379620407,3.459004322,1.365952958,0.732089633,30.3
00004758_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(C)(C)C)c(C)c1C,101.3934555,108.8562164,-0.29282,0.06691,-7.968042148,1.820714774,-3.073663687,9.788756922,0.482564259,2.072262878,16.03292396,3.333940728,1.751750918,2.906341659,13.46567703,15.42541891,-983.183657,-982.893271,-983.12675,7.9018096,-1.54851914,4.72516437,3.17664523,1.06780147,0.936503674,35.3
00004759_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(C)C)c(C)c1C,100.4431229,126.9429245,-0.29243,0.06712,-7.957429702,1.826429168,-3.065500267,9.78385887,0.480244657,2.082271997,16.06574026,3.344553174,1.728596944,1.919341252,13.44252306,14.4384185,-943.8665,-943.582732,-943.809158,7.721724555,-1.560356099,4.641040327,3.080684228,1.02246637,0.978027277,30.1
00004760_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-103.5982513,10.66026783,-0.29245,0.03376,-7.95797393,0.918656864,-3.519658533,8.876630794,0.697787059,1.433101958,13.93734506,3.344008946,1.835219257,2.971638103,13.54914537,15.49071535,-1426.583454,-1426.295724,-1426.550718,7.829536122,-0.89079239,4.360164256,3.469371866,1.380285287,0.724487908,33.8
00004761_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C,-141.5540924,-79.83692169,-0.30381,-0.00811,-8.267095434,-0.220684454,-4.243889944,8.04641098,1.119169895,0.893519389,12.16824779,3.034887442,1.92077987,2.016718145,13.63470599,14.53579539,-2750.979675,-2750.686171,-2750.995875,7.986654746,0.44082468,3.772915033,4.213739713,2.353035016,0.424983051,38.3
00004762_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-105.0167389,12.66596127,-0.29572,0.04509,-8.046955208,1.226962026,-3.409996591,9.273917234,0.626923686,1.595090475,14.46844718,3.255027668,1.839635638,1.982802385,13.55356175,14.50187963,-1402.562482,-1402.27665,-1402.522783,7.777888885,-1.080265369,4.429077127,3.348811758,1.266013198,0.789881181,39.6
00004763_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-146.2537079,58.91258621,-0.28931,0.03727,-7.872530134,1.014168878,-3.429180628,8.886699012,0.661622486,1.511435935,14.19417402,3.429452742,1.909047187,2.946929034,13.6229733,15.46600628,-1811.29232,-1811.014999,-1811.264148,7.546292659,-0.766599561,4.15644611,3.389846549,1.382317889,0.723422599,50.7
00004764_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-105.2985992,12.57838726,-0.29361,0.04182,-7.989539154,1.137980748,-3.425779203,9.127519902,0.642888938,1.555478624,14.33857416,3.312443722,1.833697462,1.983705627,13.54762358,14.50278287,-1327.335063,-1327.051352,-1327.297691,7.720173505,-1.016944441,4.368558973,3.351614532,1.28570085,0.777785905,31.1
00004765_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C)c(C)c1C,46.65022278,184.9790649,-0.29221,0.06763,-7.951443194,1.840306982,-3.055568106,9.791750176,0.4767532,2.097521319,16.11573731,3.350539682,1.679445654,1.887883862,13.39337177,14.40696111,-865.231184,-864.947267,-865.170061,7.725779054,-1.663242402,4.694510728,3.031268326,0.978652323,1.021813341,29.7
00004766_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C2CCCCC2)c(C)c1C,95.65316772,89.78282928,-0.29219,0.06728,-7.950898966,1.830782992,-3.060057987,9.781681958,0.478647482,2.089220224,16.088521,3.35108391,1.782026661,1.955187232,13.49595278,14.47426448,-1060.60179,-1060.318529,-1060.544531,7.707928375,-1.558097553,4.633012964,3.074915411,1.020405604,0.980002458,33.3
00004767_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,147.9353027,50.97175598,-0.29365,0.06555,-7.99062761,1.78370727,-3.10346017,9.77433488,0.492691582,2.029667315,15.89326842,3.311355266,1.895395686,2.030875544,13.6093218,14.54995279,-1585.069654,-1584.785104,-1585.014334,7.74300387,-1.505334648,4.624169259,3.118834611,1.051770468,0.950777789,39.4
00004768_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3COc2ccccc2)c(C)c1C,-52.69654846,46.73641968,-0.29524,0.05257,-8.033893736,1.430503298,-3.301695219,9.464397034,0.57590522,1.736396832,14.93173993,3.26808914,1.773128846,1.955879313,13.48705496,14.47495656,-1171.497726,-1171.20529,-1171.445242,7.95759297,-1.428163118,4.692878044,3.264714926,1.135589232,0.880600107,31.6
00004769_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3Cc2ccccc2)c(C)c1C,-53.9788475,44.66049194,-0.29281,0.04551,-7.967770034,1.238390814,-3.36468961,9.206160848,0.614867389,1.626366949,14.5709915,3.334212842,1.767371424,1.938733181,13.48129754,14.45781043,-1096.281765,-1095.997873,-1096.238675,7.725098769,-1.172539226,4.448818997,3.276279771,1.206388611,0.828920292,29.6
00004770_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3c2ccccc2)c(C)c1C,-41.19450378,45.62255478,-0.29362,0.04472,-7.989811268,1.216893808,-3.38645873,9.206705076,0.622812539,1.605619568,14.50296829,3.312171608,1.743859958,1.921343751,13.45778607,14.440421,-1056.962381,-1056.677833,-1056.921077,7.742949447,-1.123939666,4.433444556,3.309504891,1.235249757,0.809552881,30.4
00004771_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)(C)C)c(C)c1C,102.5521088,96.46329498,-0.29607,0.06209,-8.056479198,1.689555826,-3.183461686,9.746035024,0.519925707,1.923351713,15.54469778,3.245503678,1.78380772,2.831355013,13.49773383,15.35043226,-1097.722437,-1097.428693,-1097.670293,7.993185482,-1.418911242,4.706048362,3.28713712,1.148019486,0.871065354,39.4
00004772_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)C)c(C)c1C,103.6163788,111.9682388,-0.29575,0.06274,-8.04777155,1.707243236,-3.170264157,9.755014786,0.515149133,1.941185446,15.60316818,3.254211326,1.761652509,2.838091564,13.47557862,15.35716881,-1058.404056,-1058.110064,-1058.351127,7.999933909,-1.440272191,4.72010305,3.279830859,1.139518603,0.877563558,37.8
00004773_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-108.4493866,16.09302711,-0.29227,0.03455,-7.953075878,0.94015387,-3.506461004,8.893229748,0.691271288,1.44661006,13.98163328,3.348906998,1.859217037,2.919778674,13.57314315,15.43885592,-1541.123523,-1540.836076,-1541.095016,7.821835296,-0.77571538,4.298775338,3.523059958,1.443661333,0.692683233,33.7
00004774_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C,-142.6495056,-79.87385559,-0.30354,-0.00611,-8.259748356,-0.166261654,-4.213005005,8.093486702,1.096524392,0.911972417,12.22874863,3.04223452,1.940313457,2.034541333,13.65423957,14.55361858,-2865.513706,-2865.220537,-2865.520889,7.977538927,0.195459486,3.89103972,4.086499206,2.145888627,0.466007409,62.1
00004775_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-119.7478409,30.97086143,-0.30032,0.04361,-8.172127648,1.186689154,-3.492719247,9.358816802,0.651743057,1.534346994,14.26929114,3.129855228,1.864223111,1.990161288,13.57814923,14.50923853,-1517.103201,-1516.813158,-1517.06836,7.89247609,-0.948072387,4.420274239,3.472201851,1.363737298,0.733279057,36.4
00004776_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-141.5263214,60.81736374,-0.29024,0.04145,-7.897836736,1.12791253,-3.384962103,9.025749266,0.634737799,1.575453679,14.40406519,3.40414614,1.930587522,2.096077647,13.64451364,14.61515489,-1925.832163,-1925.550605,-1925.799962,7.661587361,-0.876234291,4.268910826,3.392676535,1.348148806,0.74175788,66.5
00004777_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-107.6880493,23.21735954,-0.2924,0.0423,-7.95661336,1.15104222,-3.40278557,9.10765558,0.635671251,1.573140201,14.39648012,3.345369516,1.857785571,2.821877966,13.57171169,15.34095521,-1441.866285,-1441.585482,-1441.829667,7.641042754,-0.996427045,4.3187349,3.322307855,1.277889213,0.78254045,53.4
00004778_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C)c(C)c1C,79.55506134,152.361618,-0.29202,0.06743,-7.946273028,1.834864702,-3.055704163,9.78113773,0.477312977,2.095061414,16.10767216,3.355709848,1.711859865,1.928480383,13.42578598,14.44755763,-979.769353,-979.48007,-979.711535,7.871795426,-1.573308725,4.722552076,3.149243351,1.050039631,0.952345007,29.5
00004779_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C2CCCCC2)c(C)c1C,96.63327026,79.23241425,-0.29412,0.06536,-8.003416968,1.778537104,-3.112439932,9.781954072,0.495160898,2.019545573,15.86008287,3.298565908,1.811982202,1.969104449,13.52590832,14.4881817,-1175.149866,-1174.864855,-1175.091302,7.755548325,-1.59360843,4.674578377,3.080969948,1.015318929,0.9849122,33.3
00004780_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,143.6345673,51.6450882,-0.29375,0.06448,-7.99334875,1.754591072,-3.119378839,9.747939822,0.49910671,2.003579556,15.80773604,3.308634126,1.917120934,2.046565998,13.63104705,14.56564324,-1699.609991,-1699.32549,-1699.555722,7.741670511,-1.476735467,4.609202989,3.132467522,1.064430532,0.939469482,31.9
00004781_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3COc2ccccc2)c(C)c1C,-66.55212402,48.0281105,-0.29985,0.04965,-8.15933829,1.35104601,-3.40414614,9.5103843,0.609239889,1.641389572,14.62024528,3.142644586,1.802576231,1.944641042,13.51650235,14.46371829,-1286.040534,-1285.749858,-1285.992125,7.909700906,-1.317276663,4.613488785,3.296212122,1.177526906,0.849237495,33.7
00004782_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3Cc2ccccc2)c(C)c1C,-68.98008728,49.32866669,-0.29546,0.05072,-8.039880244,1.380162208,-3.329859018,9.420042452,0.588530314,1.699147821,14.80961381,3.262102632,1.7929633,1.951295248,13.50688941,14.47037249,-1210.822739,-1210.536805,-1210.776609,7.780664448,-1.255261882,4.517963165,3.262701283,1.17809943,0.848824789,34.8
00004783_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3c2ccccc2)c(C)c1C,-53.46075439,45.16439819,-0.29476,0.04637,-8.020832264,1.261792618,-3.379519823,9.282624882,0.615189905,1.62551432,14.56819603,3.281150612,1.773805177,2.776897479,13.48773129,15.29597472,-1171.50056,-1171.208279,-1171.45839,7.953375203,-1.147504738,4.550439971,3.402935233,1.272400941,0.785915798,34.3
00004784_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)(C)C)c(C)c1C,-81.38385773,65.41319275,-0.2934,0.04364,-7.98382476,1.187505496,-3.398159632,9.171330256,0.629542747,1.588454485,14.44669016,3.318158116,1.82915334,1.980379703,13.54307946,14.49945695,-1214.233822,-1213.94986,-1214.193449,7.727003567,-1.098605852,4.412804709,3.314198857,1.244550211,0.803503138,39.4
00004785_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)C)c(C)c1C,-78.05397797,49.9208107,-0.29304,0.04354,-7.974028656,1.184784356,-3.39462215,9.158813012,0.62909132,1.589594337,14.45042732,3.32795422,1.809431052,1.967571849,13.52335717,14.4866491,-1174.915378,-1174.631573,-1174.874945,7.722731377,-1.100238536,4.411484957,3.31124642,1.242705457,0.804695911,37.9
00004786_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-127.924057,19.06826591,-0.293,0.0358,-7.9729402,0.97416812,-3.49938604,8.94710832,0.684338572,1.461264996,14.02968154,3.329042676,1.895221052,3.036566735,13.60914717,15.55564398,-1657.62956,-1657.344114,-1657.593752,7.767385284,-0.974385811,4.370885548,3.396499737,1.319665127,0.757767997,39.6
00004787_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C,-158.4099121,-63.91788101,-0.29894,-0.00741,-8.134575916,-0.201636474,-4.168106195,7.932939442,1.094998227,0.913243488,12.23291602,3.16740696,1.968432982,2.067195603,13.6823591,14.58627285,-2982.027487,-2981.735417,-2982.044193,7.947633598,0.454593648,3.746519975,4.201113623,2.355433281,0.42455034,61.8
00004788_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-127.8818893,19.48408127,-0.29482,0.04217,-8.022464948,1.147504738,-3.437480105,9.169969686,0.644291632,1.552092174,14.32747121,3.279517928,1.898011976,2.838046348,13.61193809,15.35712359,-1633.608305,-1633.322169,-1633.572369,7.78616115,-0.97786887,4.38201501,3.40414614,1.322246833,0.756288444,46.6
00004789_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-135.4353943,60.61450577,-0.2883,0.04043,-7.84504662,1.100156902,-3.372444859,8.945203522,0.635725297,1.573006462,14.39604164,3.456936256,1.95959507,2.802029943,13.67352118,15.32110719,-2042.338185,-2042.065029,-2042.306508,7.432957178,-0.861975518,4.147466348,3.28549083,1.301330631,0.768444219,57.8
00004790_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-127.7161484,19.04773521,-0.29203,0.04239,-7.946545142,1.153491246,-3.396526948,9.100036388,0.633865339,1.577622151,14.41117482,3.355437734,1.892532392,2.851261431,13.60645851,15.37033868,-1558.377146,-1558.096895,-1558.340818,7.626022061,-0.988535739,4.3072789,3.318743161,1.278539935,0.782142171,52.9
00004791_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C)c(C)c1C,-54.03472519,44.63312149,-0.29275,0.0447,-7.96613735,1.21634958,-3.374893885,9.18248693,0.620197383,1.612389905,14.52516579,3.335845526,1.766154678,1.951363939,13.48008079,14.47044119,-1096.281656,-1095.992144,-1096.239145,7.878026837,-1.156783825,4.517405331,3.360621506,1.250029173,0.799981329,29.6
00004792_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)c(C)c1C,-87.98384094,70.75884247,-0.29359,0.04367,-7.988994926,1.188321838,-3.400336544,9.177316764,0.629938407,1.587456787,14.44341906,3.31298795,1.854048403,1.997379104,13.56797452,14.51645635,-1291.653467,-1291.369607,-1291.613168,7.724228004,-1.096592209,4.410410106,3.313817898,1.244939676,0.803251771,44.4
00004793_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,136.3906097,59.0489502,-0.29296,0.04676,-7.971851744,1.272405064,-3.34972334,9.244256808,0.606898244,1.647722677,14.64100925,3.330131132,1.950714623,2.070562,13.66464074,14.58963925,-1816.12755,-1815.845241,-1816.084361,7.682023123,-1.175233155,4.428628139,3.253394984,1.195017801,0.836807618,36.8
00004794_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)c(C)c1C,-96.40988922,15.73037148,-0.29572,0.05087,-8.046955208,1.384243918,-3.331355645,9.431199126,0.58836264,1.69963205,14.81120143,3.255027668,1.840716523,1.983163745,13.55464264,14.50224099,-1402.547103,-1402.261219,-1402.500647,7.779303878,-1.264132798,4.521718338,3.25758554,1.173432615,0.852200618,33.5
00004795_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)c(C)c1C,-96.61995697,15.62766266,-0.29366,0.04502,-7.990899724,1.225057228,-3.382921248,9.215956952,0.620888109,1.610596153,14.51928473,3.311083152,1.836057254,1.9842526,13.54998337,14.50332985,-1327.331021,-1327.046925,-1327.289034,7.730649894,-1.142525052,4.436587473,3.294062421,1.222882148,0.817740288,29.7
00004796_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)c(C)c1C,-91.16011047,9.615194321,-0.29403,0.04217,-8.000967942,1.147504738,-3.426731602,9.14847268,0.641773216,1.55818282,14.34744025,3.301014934,1.814471317,1.969504166,13.52839743,14.48858141,-1288.01282,-1287.728397,-1287.973084,7.739548022,-1.08127219,4.410410106,3.329137916,1.256477175,0.795875978,30.4
00004797_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)(C)C)c(C)c1C,100.2876282,125.7053986,-0.29683,0.03647,-8.077159862,0.992399758,-3.542380052,9.06955962,0.691789732,1.445525937,13.97807883,3.224823014,1.733148289,1.906469733,13.4470744,14.42554698,-1403.472249,-1403.184359,-1403.443008,7.833889946,-0.795688547,4.314789247,3.519100699,1.435072378,0.696828965,39.7
00004798_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)C)c(C)c1C,80.5756073,152.8971405,-0.29648,0.0368,-8.067635872,1.00137952,-3.533128176,9.069015392,0.688222159,1.453019184,14.00264649,3.234347004,1.708236242,1.89118359,13.42216236,14.41026084,-1364.153868,-1363.866105,-1364.123843,7.830434098,-0.817022285,4.323728192,3.506705907,1.422035078,0.703217533,37.9
00004799_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-93.48008728,3.016475916,-0.29605,0.03068,-8.05593497,0.834845752,-3.610544609,8.890780722,0.73312079,1.364031703,13.71088853,3.246047906,1.814143027,1.964095348,13.52806914,14.48317259,-1846.867189,-1846.580987,-1846.83737,7.787957103,-0.811416737,4.29968692,3.488270183,1.414990102,0.706718724,40.6
00004801_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-99.78089905,3.76001358,-0.30142,0.03509,-8.202060188,0.954848026,-3.623606081,9.156908214,0.716973498,1.394751692,13.81160833,3.099922688,1.820892221,1.955100507,13.53481834,14.47417775,-1822.850801,-1822.559458,-1822.823984,7.92785091,-0.729728114,4.328789512,3.599061398,1.496173805,0.668371547,36.4
00004802_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-151.5506592,57.88809204,-0.29815,0.03375,-8.11307891,0.91838475,-3.59734708,9.03146366,0.716434595,1.395800827,13.81504807,3.188903966,1.893813602,2.015842404,13.60773972,14.53491965,-2231.58103,-2231.293631,-2231.551267,7.820529149,-0.809892898,4.315211023,3.505318125,1.423714286,0.70238812,66.4
00004803_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-94.66840363,4.830406666,-0.29768,0.03659,-8.100289552,0.995665126,-3.552312213,9.095954678,0.693655724,1.44163735,13.96532955,3.201693324,1.813931153,1.959472941,13.52785727,14.47855019,-1747.62032,-1747.332558,-1747.592897,7.830406887,-0.746218222,4.288312554,3.542094332,1.462863551,0.683590756,35.7
00004804_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C)c(C)c1C,-0.724567831,195.6318054,-0.29605,0.0471,-8.05593497,1.28165694,-3.387139015,9.33759191,0.614329198,1.627791748,14.5756629,3.246047906,1.651175298,1.857286049,13.36510141,14.3763633,-1285.517535,-1285.229834,-1285.476293,7.828746991,-1.122252559,4.475499775,3.353247216,1.256202375,0.796050079,29.7
00004805_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)c(C)c1C,97.91775513,105.2938919,-0.29617,0.04976,-8.059200338,1.354039264,-3.352580537,9.413239602,0.597020618,1.674984028,14.73038942,3.242782538,1.761477674,1.929192139,13.47540379,14.44826939,-1480.88764,-1480.60052,-1480.845751,7.812937168,-1.139858335,4.476397751,3.336539417,1.243465829,0.804203845,40.1
00004806_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,151.5982056,49.20820236,-0.2969,0.03721,-8.07906466,1.012536194,-3.533264233,9.091600854,0.686565344,1.4565256,14.01414277,3.222918216,1.881356664,2.01092486,13.59528278,14.53000211,-2005.358418,-2005.070635,-2005.329359,7.830978326,-0.790736073,4.310857199,3.520121127,1.437214477,0.695790375,31.8
00004807_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)c(C)c1C,-36.68268967,44.46570206,-0.29913,0.03363,-8.139746082,0.915119382,-3.61231335,9.054865464,0.720541227,1.38784564,13.78896587,3.162236794,1.756029763,1.91038968,13.46995588,14.42946693,-1591.785181,-1591.495012,-1591.737064,7.895904727,-1.309330934,4.60261783,3.293286896,1.178214114,0.848742166,33.3
00004808_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)c(C)c1C,-39.34698868,45.18128586,-0.29646,0.03656,-8.067091644,0.994848784,-3.53612143,9.061940428,0.689927001,1.449428705,13.9908746,3.234891232,1.741082737,1.912976878,13.45500885,14.43205412,-1516.570414,-1516.282946,-1516.541378,7.822406735,-0.79011021,4.306258473,3.516148262,1.435503545,0.696619666,31.6
00004809_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)c(C)c1C,-25.56078911,35.57177734,-0.29702,0.03473,-8.082330028,0.945051922,-3.568639053,9.02738195,0.705364233,1.417707268,13.88687141,3.219652848,1.718078113,1.894926858,13.43200423,14.4140041,-1477.248494,-1476.960581,-1477.216728,7.834515808,-0.864397332,4.34945657,3.485059238,1.396224758,0.716217066,30.6
00004810_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)(C)C)c(C)c1C,100.1119843,124.2272034,-0.29646,0.05776,-8.067091644,1.571730464,-3.24768059,9.638822108,0.547132684,1.827710224,15.23112372,3.234891232,1.729421033,1.907590304,13.44334715,14.42666755,-1043.113145,-1042.82537,-1043.063268,7.830760635,-1.357222998,4.593991816,3.236768819,1.140258059,0.876994459,35.5
00004811_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)C)c(C)c1C,81.0756073,152.2890472,-0.29609,0.06051,-8.057023426,1.646561814,-3.205230806,9.70358524,0.529366428,1.889050659,15.43223695,3.24495945,1.706500922,1.891850022,13.42042704,14.41092727,-1003.793322,-1003.505733,-1003.736925,7.825699315,-1.534641326,4.68017032,3.145528994,1.057050489,0.946028605,34.5
00004812_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-95.27323914,2.785259485,-0.29578,0.02926,-8.048587892,0.796205564,-3.626191164,8.844793456,0.743333489,1.345291198,13.64944515,3.253394984,1.816903817,1.964314374,13.53082993,14.48339162,-1486.513032,-1486.226966,-1486.485633,7.784256352,-0.745565149,4.264910751,3.519345602,1.452057756,0.688677841,34
00004814_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-99.67639923,3.773668289,-0.30142,0.0384,-8.202060188,1.04491776,-3.578571214,9.246977948,0.69245174,1.444143964,13.97354783,3.099922688,1.820363194,1.95513514,13.53428931,14.47421239,-1462.493221,-1462.201699,-1462.462649,7.932721751,-0.831906921,4.382314336,3.550407415,1.43821185,0.695307858,36.7
00004815_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-151.6132813,58.29378891,-0.29657,0.03554,-8.070084898,0.967093156,-3.551495871,9.037178054,0.697846321,1.432980256,13.93694605,3.231897978,1.894780658,2.020075869,13.60870677,14.53915312,-1871.229417,-1870.943167,-1871.201833,7.78926325,-0.750599258,4.269931254,3.519331996,1.45033924,0.689493859,58.6
00004816_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-94.61170959,4.552464008,-0.29789,0.04059,-8.106003946,1.104510726,-3.50074661,9.210514672,0.665284583,1.503116148,14.16689643,3.19597893,1.816036611,1.974656346,13.52996273,14.49373359,-1387.263171,-1386.968601,-1387.226233,8.015662098,-1.005134693,4.510398396,3.505263702,1.362060792,0.734181621,34.9
00004817_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C)c(C)c1C,-0.67199403,195.6514587,-0.29613,0.05861,-8.058111882,1.594860154,-3.231625864,9.652972036,0.540942504,1.848625303,15.29969674,3.243870994,1.648791688,1.856865582,13.3627178,14.37594283,-925.160127,-924.872108,-925.108213,7.837400217,-1.41265262,4.625026418,3.212373798,1.115598538,0.896379805,30
00004818_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)c(C)c1C,98.56626892,105.7735901,-0.29585,0.06,-8.05049269,1.632684,-3.208904345,9.68317669,0.531698813,1.880764027,15.40506807,3.251490186,1.759884473,1.929849001,13.47381059,14.44892625,-1120.535567,-1120.248496,-1120.484597,7.811603809,-1.386965058,4.599284434,3.212319376,1.121804481,0.891420936,30.4
00004819_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,151.4469147,49.45540237,-0.29705,0.05814,-8.08314637,1.582070796,-3.250537787,9.665217166,0.546598991,1.829494778,15.23697463,3.218836506,1.87842253,2.010502006,13.59234864,14.52957925,-1645.001215,-1644.713021,-1644.952084,7.842162212,-1.336923293,4.589542752,3.252619459,1.15256943,0.867626691,32.6
00004820_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)c(C)c1C,-36.83799744,44.29324341,-0.29931,0.04904,-8.144644134,1.334447056,-3.405098539,9.47909119,0.611593233,1.635073682,14.59953774,3.157338742,1.751816266,1.909745454,13.46574238,14.4288227,-1231.427815,-1231.1372,-1231.379493,7.908041011,-1.314909271,4.611475141,3.29656587,1.178293952,0.848684658,33.3
00004821_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)c(C)c1C,-39.31387711,45.17329025,-0.29657,0.04365,-8.070084898,1.18777761,-3.441153644,9.257862508,0.639539548,1.563624961,14.36528307,3.231897978,1.745073433,1.93259882,13.45899955,14.45167607,-1156.212903,-1155.91872,-1156.171103,8.005131286,-1.13743652,4.571283903,3.433847383,1.289715111,0.775365033,31.6
00004822_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)c(C)c1C,-25.89817429,35.62456512,-0.29675,0.03812,-8.07498295,1.037298568,-3.518842191,9.112281518,0.679426461,1.471829635,14.0643192,3.226999926,1.720529907,1.914878161,13.43445602,14.43395541,-1116.890666,-1116.596716,-1116.854984,7.99879103,-0.970957175,4.484874102,3.513916928,1.376584035,0.726435855,30.7
00004823_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)(C)C)c(C)c1C,-80.53171539,50.7962265,-0.29357,0.04657,-7.988450698,1.267234898,-3.3606079,9.255685596,0.610094484,1.63909038,14.61270705,3.313532178,1.808767189,2.932516712,13.5226933,15.45159396,-1174.914982,-1174.624505,-1174.873153,7.904285838,-1.138225651,4.521255744,3.383030094,1.265676314,0.790091423,39.5
00004824_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)C)c(C)c1C,-69.35720062,48.76351166,-0.29344,0.04701,-7.984913216,1.279207914,-3.352852651,9.26412113,0.606728946,1.648182449,14.64251668,3.31706966,1.788045937,1.952241004,13.50197205,14.47131825,-1135.597704,-1135.313627,-1135.555028,7.730132878,-1.161273706,4.445703292,3.284429586,1.213247601,0.824234064,35.3
00004825_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1C,-128.5254974,17.22798157,-0.29666,0.03898,-8.072533924,1.060700372,-3.505916776,9.133234296,0.672897029,1.486111481,14.11114424,3.229448952,1.876090712,2.842160377,13.59001683,15.36123762,-1618.319014,-1618.028881,-1618.289323,7.894925116,-0.807933677,4.351429397,3.543495719,1.442785895,0.693103532,45.9
00004826_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C,-157.306778,-64.8295517,-0.29928,-0.0096,-8.143827792,-0.26122944,-4.202528616,7.882598352,1.120268088,0.892643476,12.16537598,3.158155084,1.955993614,2.053928284,13.66991973,14.57300553,-2942.706861,-2942.418785,-2942.725731,7.838951266,0.513479118,3.662736074,4.176215192,2.380839484,0.420019916,62.3
00004827_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1C,-127.9610214,17.34769058,-0.29646,0.04291,-8.067091644,1.167641174,-3.449725235,9.234732818,0.644339389,1.551977137,14.32709405,3.234891232,1.880759753,2.612444785,13.59468587,15.13152203,-1594.290957,-1593.999106,-1594.251812,7.941674301,-1.065190253,4.503432277,3.438242024,1.312499832,0.761904859,50.7
00004828_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1C,-135.7896576,60.21506119,-0.29533,0.04428,-8.036342762,1.204920792,-3.415710985,9.241263554,0.631249259,1.584160277,14.43261099,3.265640114,1.944178577,2.834376716,13.65810469,15.35345396,-2003.027646,-2002.744002,-2002.990324,7.718350342,-1.015583871,4.366967106,3.351383235,1.285992007,0.77760981,58.4
00004829_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1C,-127.9556198,17.36529922,-0.29188,0.03939,-7.942463432,1.071857046,-3.435303193,9.014320478,0.654586669,1.527681585,14.24743766,3.359519444,1.877199813,2.955279223,13.59112593,15.47435647,-1519.060566,-1518.77585,-1519.027259,7.747520962,-0.9063301,4.326925531,3.420595431,1.352053903,0.739615483,45.1
00004830_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C)c(C)c1C,-41.16215897,45.61094666,-0.29288,0.04616,-7.969674832,1.256078224,-3.356798304,9.225753056,0.610686997,1.63750007,14.607493,3.332308044,1.742766334,1.937070433,13.45669245,14.45614768,-1056.962906,-1056.673751,-1056.920904,7.868312367,-1.142933223,4.505622795,3.362689572,1.254841081,0.796913661,31.4
00004831_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)c(C)c1C,-82.41448975,66.54338074,-0.29278,0.04794,-7.966953692,1.304514516,-3.331219588,9.271468208,0.598450197,1.670982825,14.71727091,3.335029184,1.834618515,1.986487293,13.54854463,14.50556454,-1252.333347,-1252.050106,-1252.290158,7.707384147,-1.175233155,4.441308651,3.266075496,1.200912837,0.8326999,30.1
00004832_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1C,139.0344849,59.98989868,-0.29221,0.05028,-7.951443194,1.368189192,-3.291627001,9.319632386,0.581289469,1.720313293,14.87900779,3.350539682,1.935776901,2.061166888,13.64970302,14.58024413,-1776.807693,-1776.526047,-1776.762592,7.663981964,-1.227261351,4.445621658,3.218360306,1.164948781,0.858406838,35
00004833_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)c(C)c1C,-90.89263153,9.620177269,-0.29628,0.04388,-8.062193592,1.194036232,-3.43407868,9.256229824,0.637024826,1.569797533,14.38552072,3.239789284,1.823657017,1.968245116,13.53758313,14.48732236,-1363.226929,-1362.940201,-1363.18483,7.802270299,-1.145572729,4.473921514,3.328348785,1.238053194,0.807719737,29.7
00004834_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)c(C)c1C,-91.02696991,9.606689453,-0.29354,0.04452,-7.987634356,1.211451528,-3.388091414,9.199085884,0.623929572,1.602744998,14.49354361,3.31434852,1.816552581,1.970752283,13.5304787,14.48982953,-1288.013215,-1287.729194,-1287.971575,7.728609039,-1.133082696,4.430845868,3.297763172,1.227219617,0.814850078,29.8
00004835_LB-C,Cc1c(C)c(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)c(C)c1C,-75.78426361,-9.163416862,-0.29357,0.04305,-7.988450698,1.17145077,-3.408499964,9.159901468,0.634170141,1.576863898,14.40868879,3.313532178,1.79440252,1.956346561,13.50832863,14.47542381,-1248.692747,-1248.40883,-1248.652072,7.725779054,-1.106823695,4.416301374,3.309477679,1.240024353,0.806435775,34.5
00004836_LB-C,Cc1c(C)c(C)c(N2[C]N3C=CC=CC3=N2)c(C)c1C,-33.2322731,98.516922,-0.29578,0.00828,-8.048587892,0.225310392,-3.91163875,8.273898284,0.924649856,1.081490462,12.78453737,3.253394984,1.631846064,1.830226841,13.34577218,14.34930409,-823.474462,-823.186619,-823.469789,7.83261101,-0.127158872,3.979884941,3.852726069,1.864814986,0.536246227,28.9
00004837_LB-C,Cc1c(C)c(C)c(N2[C]N3CCCC3=N2)c(C)c1C,-35.42068481,98.40885162,-0.29247,0.06732,-7.958518158,1.831871448,-3.063323355,9.790389606,0.479242929,2.086624424,16.0800103,3.343464718,1.617438537,1.851603028,13.33136465,14.37068027,-786.590828,-786.306252,-786.532474,7.743711366,-1.587894036,4.665802701,3.077908665,1.015208139,0.985019684,28.2
00004838_LB-C,Cc1c(C)c(C)c(N2[C]N3CCOC3=N2)c(C)c1C,27.94327545,94.37472534,-0.29366,0.06391,-7.990899724,1.739080574,-3.125909575,9.729980298,0.502123867,1.991540465,15.76826418,3.311083152,1.601066798,1.834212788,13.31499291,14.35329003,-822.483612,-822.197657,-822.42313,7.781235887,-1.645799895,4.713517891,3.067717996,0.998287683,1.001715255,27.7
00004839_LB-C,Cc1c(C)c(C)c(N2[C]N3CCOCC3=N2)c(C)c1C,-36.164711,98.46813202,-0.2957,0.06441,-8.04641098,1.752686274,-3.146862353,9.799097254,0.505288519,1.979067332,15.72736926,3.255571896,1.628694909,1.8459165,13.34262102,14.36499375,-861.809785,-861.521976,-861.754442,7.831685823,-1.50596051,4.668823166,3.162862656,1.07132995,0.933419251,28.9
00004840_LB-C,Cc1c(C)c(C)c(N2[C]N3CC[C@@H](C#N)C3=N2)c(C)c1C,-34.8723259,98.23680878,-0.29882,0.0525,-8.131310548,1.4285985,-3.351356024,9.559909048,0.587431697,1.702325571,14.82003251,3.170672328,1.631616288,1.835962915,13.3455424,14.35504016,-878.822091,-878.531351,-878.775255,7.911442436,-1.27447313,4.592957783,3.318484653,1.198828828,0.834147442,28.2
00004841_LB-C,Cc1c(C)c(C)c(N2[C]N3CC[C@@H](C(C)C)C3=N2)c(C)c1C,80.37504578,151.7826538,-0.29266,0.06683,-7.963688324,1.818537862,-3.072575231,9.782226186,0.482544483,2.072347806,16.03320241,3.338294552,1.706084774,1.902808833,13.42001089,14.42188608,-904.543191,-904.259013,-904.482729,7.732881229,-1.645255667,4.689068448,3.043812781,0.987914375,1.012233475,28.2
00004842_LB-C,Cc1c(C)c(C)c(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)c(C)c1C,-8.042243958,113.6742783,-0.29667,0.06086,-8.072806038,1.656085804,-3.208360117,9.728891842,0.529020921,1.890284412,15.43628198,3.229176838,1.649602436,1.855435042,13.36352855,14.37451229,-1123.695696,-1123.407093,-1123.642459,7.853291674,-1.448653302,4.650972488,3.202319186,1.102441285,0.907077786,28.2
00004843_LB-C,Cc1c(C)c(C)c(N2[C]N3CC[C@@H](C)C3=N2)c(C)c1C,-1.400955439,196.004303,-0.29236,0.06737,-7.955524904,1.833232018,-3.061146443,9.788756922,0.478641855,2.089244786,16.08860153,3.346457972,1.647745449,1.870055995,13.36167156,14.38913324,-825.909049,-825.624787,-825.850859,7.735166987,-1.583431366,4.659299176,3.07586781,1.015277451,0.984952437,28.2
00004844_LB-C,Cc1c(C)c(C)c(N2[C]N3CC[C@@H](CCO)C3=N2)c(C)c1C,47.39330292,184.2950134,-0.29448,0.06505,-8.013213072,1.77010157,-3.121555751,9.783314642,0.497996367,2.008046776,15.82238244,3.288769804,1.688824269,1.885696123,13.40275038,14.40477337,-940.450333,-940.164194,-940.391242,7.786242785,-1.607948837,4.697095811,3.089146974,1.015822266,0.984424178,28
00004845_LB-C,Cc1c(C)c(C)c(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)c(C)c1C,-41.58663559,45.71760559,-0.29259,0.05291,-7.961783526,1.439755174,-3.261014176,9.4015387,0.565557075,1.768168137,15.03590662,3.34019935,1.742113844,1.924059139,13.45603996,14.44313638,-1056.958956,-1056.675384,-1056.909684,7.716391121,-1.340760101,4.528575611,3.18781551,1.122004864,0.891261733,28.2
00004846_LB-C,Cc1c(C)c(C)c(N2[C]N3CC[C@@H](Cl)C3=N2)c(C)c1C,-34.60180664,98.47213745,-0.2963,0.04686,-8.06273782,1.275126204,-3.393805808,9.337864024,0.616731933,1.621450011,14.55487063,3.239245056,1.621263275,1.838136359,13.33518939,14.3572136,-1246.196052,-1245.907886,-1246.154226,7.841400292,-1.138144016,4.489772154,3.351628138,1.251000139,0.799360423,28.2
00004847_LB-C,Cc1c(C)c(C)c(N2[C]N3CC[C@@H](F)C3=N2)c(C)c1C,-34.62314224,98.47189331,-0.29632,0.05734,-8.063282048,1.560301676,-3.251490186,9.623583724,0.549285419,1.820547144,15.20763855,3.238700828,1.619070481,1.838023089,13.3329966,14.35710033,-885.838715,-885.550284,-885.786759,7.848611313,-1.413795498,4.631203406,3.217407907,1.11760516,0.894770386,28.2
00004848_LB-C,Cc1c(C)c(C)c(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)c(C)c1C,-25.13844109,36.00126266,-0.29316,0.04546,-7.977294024,1.237030244,-3.37013189,9.214324268,0.616311551,1.622555993,14.55849674,3.324688852,1.716134028,1.906750478,13.43006014,14.42582772,-1017.640868,-1017.356558,-1017.599218,7.736473134,-1.13335481,4.434913972,3.301559162,1.22891819,0.813723817,28.2
00004849_LB-C,Cc1c(C)c(C)c(N2[C]OC(C#N)=N2)c(C)c1C,90.00585938,23.71270943,-0.31596,-0.01512,-8.597713944,-0.411436368,-4.504575156,8.186277576,1.239342128,0.806879697,11.88418738,2.704268932,1.573982373,1.721050671,13.28790849,14.24012792,-781.932771,-781.62417,-781.94709,8.397465251,0.389640037,4.003912607,4.393552644,2.410555215,0.414842188,26.5
00004850_LB-C,Cc1c(C)c(C)c(N2[C]OC(C(C)C)=N2)c(C)c1C,-37.1020546,98.43299103,-0.30182,0.05672,-8.212944748,1.543430608,-3.33475707,9.756375356,0.569914764,1.75464835,14.9915801,3.089038128,1.630986088,1.825684476,13.3449122,14.34476172,-807.667746,-807.373377,-807.619488,8.010192607,-1.313167741,4.661680174,3.348512433,1.20262814,0.831512225,26.6
00004851_LB-C,Cc1c(C)c(C)c(N2[C]OC(C(F)(F)F)=N2)c(C)c1C,90.33275604,22.9832592,-0.31253,0.02414,-8.504378842,0.656883196,-3.923747823,9.161262038,0.840266162,1.190099097,13.14062604,2.797604034,1.578169119,1.748446691,13.29209523,14.26752394,-1026.799981,-1026.494356,-1026.777012,8.316484125,-0.625018647,4.470751386,3.845732739,1.654046381,0.604577968,26.5
00004852_LB-C,Cc1c(C)c(C)c(N2[C]OC(CCO)=N2)c(C)c1C,27.86844826,94.44726563,-0.30461,0.0525,-8.288864554,1.4285985,-3.430133027,9.717463054,0.605395283,1.651813334,14.65442104,3.013118322,1.612539033,2.981411953,13.32646515,15.5004892,-843.571753,-843.243926,-843.526423,8.920631628,-1.233492762,5.077062195,3.843569433,1.454879359,0.687342214,26.4
00004853_LB-C,Cc1c(C)c(C)c(N2[C]OC(Cc3ccccc3)=N2)c(C)c1C,11.77481651,29.19681931,-0.30237,0.04101,-8.227911018,1.115939514,-3.555985752,9.343850532,0.676650093,1.477868709,14.08411915,3.074071858,1.678197294,1.878334211,13.39212341,14.39741146,-960.081899,-959.779503,-960.037546,8.228618514,-1.206907224,4.717762869,3.510855645,1.306350881,0.765491121,26.5
00004854_LB-C,Cc1c(C)c(C)c(N2[C]OC(Cl)=N2)c(C)c1C,89.96459961,23.78701591,-0.30845,0.04427,-8.39335633,1.204648678,-3.594353826,9.598005008,0.673024207,1.485830657,14.11022351,2.908626546,1.532580162,1.738469436,13.24650628,14.25754668,-1149.310771,-1149.009447,-1149.271421,8.199447894,-1.07076859,4.635108242,3.564339652,1.37046607,0.729678773,26.6
00004855_LB-C,Cc1c(C)c(C)c(N2[C]OC(F)=N2)c(C)c1C,90.02822113,23.64130974,-0.30951,0.0462,-8.422200414,1.25716668,-3.582516867,9.679367094,0.662978632,1.50834424,14.18403746,2.879782462,1.532206153,1.734576325,13.24613227,14.25365357,-788.956968,-788.653921,-788.917715,8.246333136,-1.068129084,4.65723111,3.589102026,1.382973386,0.723079714,26.6
00004856_LB-C,Cc1c(C)c(C)c(N2[C]OC(c3ccccc3)=N2)c(C)c1C,28.61313248,3.418353081,-0.30287,0.00542,-8.241516718,0.147485788,-4.047015465,8.389002506,0.976178882,1.024402411,12.59736617,3.060466158,1.659284166,1.828267048,13.37321028,14.34734429,-920.767672,-920.473243,-920.767445,8.011825291,-0.006176988,4.009001139,4.002824151,1.99832834,0.500418264,26.4
00004857_LB-C,Cc1c(C)c(C)c(N2[C]OC=N2)c(C)c1C,90.01951599,23.99303055,-0.3053,0.05035,-8.30764042,1.37009399,-3.468773215,9.67773441,0.621653122,1.608614137,14.51278641,2.994342456,1.534678002,1.749576225,13.24860412,14.26865347,-689.70623,-689.407392,-689.658565,8.131800353,-1.297031381,4.714415867,3.417384486,1.238596366,0.80736552,26.5
00004858_LB-C,Cc1c(C)c(C)c(N2[C]SC(C#N)=C2C#N)c(C)c1C,92.31235504,23.62351036,-0.31822,-0.04225,-8.659211708,-1.14968165,-4.904446679,7.509530058,1.601538115,0.624399751,11.28590124,2.642771168,1.625914252,1.732539791,13.33984037,14.25161704,-1181.119874,-1180.803099,-1181.166209,8.619891235,1.260840219,3.679525508,4.940365727,3.316625128,0.301511314,29.4
00004859_LB-C,Cc1c(C)c(C)c(N2[C]SC(C(C)C)=C2C(C)C)c(C)c1C,105.7913971,123.5561447,-0.29223,0.04989,-7.951987422,1.357576746,-3.297205338,9.309564168,0.583892159,1.712645023,14.85386629,3.349995454,1.723746394,3.127601351,13.43767251,15.6466786,-1232.562199,-1232.282934,-1232.519362,7.599191621,-1.165654742,4.382423181,3.21676844,1.180579643,0.847041541,29.8
00004860_LB-C,Cc1c(C)c(C)c(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)c(C)c1C,38.1088562,105.7635193,-0.31081,0.0038,-8.457575234,0.10340332,-4.177085957,8.560978554,1.019045135,0.981310803,12.45608428,2.844407642,1.630784935,1.773637601,13.34471105,14.29271485,-1670.843429,-1670.535093,-1670.845289,8.39025423,0.050613204,4.169820513,4.220433717,2.135830632,0.468201919,30.5
00004861_LB-C,Cc1c(C)c(C)c(N2[C]SC(CCO)=C2CCO)c(C)c1C,42.7523613,126.3886642,-0.29828,0.04696,-8.116616392,1.277847344,-3.419384524,9.394463736,0.622291535,1.606963848,14.5073757,3.185366484,1.691511302,3.022015143,13.40543742,15.54109239,-1304.375569,-1304.089521,-1304.335295,7.783766547,-1.095911924,4.439839235,3.343927312,1.259262923,0.794115337,29.9
00004862_LB-C,Cc1c(C)c(C)c(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)c(C)c1C,-91.87786865,-5.541246414,-0.29649,0.04173,-8.067907986,1.135531722,-3.466188132,9.203439708,0.652715753,1.532060464,14.26179443,3.23407489,1.784658375,3.066833988,13.49858449,15.58591123,-1537.39855,-1537.117121,-1537.358211,7.658077091,-1.097680665,4.377878878,3.280198213,1.228871403,0.813754798,29.7
00004863_LB-C,Cc1c(C)c(C)c(N2[C]SC(Cl)=C2Cl)c(C)c1C,91.37687683,23.83669281,-0.30777,0.03082,-8.374852578,0.838655348,-3.768098615,9.213507926,0.770529927,1.297808126,13.49376522,2.927130298,1.556790192,1.748195301,13.27071631,14.26727255,-1915.861837,-1915.562644,-1915.837747,8.1414604,-0.655522626,4.398491513,3.742968887,1.592570549,0.627915668,29.5
00004864_LB-C,Cc1c(C)c(C)c(N2[C]SC(F)=C2F)c(C)c1C,91.39276886,23.65946007,-0.30928,0.03604,-8.415941792,0.980698856,-3.717621468,9.396640648,0.735406934,1.359791367,13.69698599,2.886041084,1.556249715,1.715458574,13.27017583,14.23453582,-1195.1373,-1194.810056,-1195.105961,8.904767382,-0.852778065,4.878772723,4.025994658,1.661138355,0.601996816,29.3
00004865_LB-C,Cc1c(C)c(C)c(N2[C]SC(c3ccccc3)=C2c2ccccc2)c(C)c1C,-51.93341446,-40.75226593,-0.29308,0.01311,-7.975117112,0.356741454,-3.809187829,8.331858566,0.870748813,1.148436822,13.00403041,3.326865764,1.748700074,1.9638992,13.46262619,14.48297645,-1458.765306,-1458.480205,-1458.760818,7.757997351,-0.122124763,3.940061057,3.817936294,1.849798434,0.540599441,30.2
00004866_LB-C,Cc1c(C)c(C)c(N2[C]SC=C2)c(C)c1C,91.79360199,24.3176384,-0.30343,0.04483,-8.256755102,1.219887062,-3.51843402,9.476642164,0.653152126,1.531036891,14.2584385,3.045227774,1.546849542,2.781799516,13.26077566,15.30087676,-996.652446,-996.355738,-996.610413,8.073840071,-1.143776776,4.608808424,3.465031648,1.302554068,0.76772245,29.2
00004867_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(C#N)=C1C#N,-90.02637482,58.34874344,-0.32516,-0.02129,-8.848058824,-0.579330706,-4.713694765,8.268728118,1.34355115,0.744296189,11.67899856,2.453924052,1.861689974,2.542706347,13.57561609,15.06178359,-1344.567156,-1344.251092,-1344.597629,8.60054393,0.829212992,3.885665469,4.714878461,2.860524031,0.349586296,35
00004868_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(C#N)=N1,-90.09763336,56.32821274,-0.31943,0.00608,-8.692137502,0.165445312,-4.263346095,8.857582814,1.026020321,0.974639566,12.43421169,2.609845374,1.837036794,1.918707551,13.55096291,14.4377848,-1268.361882,-1268.05355,-1268.364334,8.390145385,0.066722353,4.161711516,4.228433869,2.148112972,0.465524864,34.5
00004869_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(C(C)C)=C1C(C)C,-116.2258606,75.26570129,-0.2879,0.05399,-7.83416206,1.469143486,-3.182509287,9.303305546,0.544342294,1.837079373,15.26184179,3.467820816,1.92755651,2.071219379,13.64148263,14.59029662,-1396.004026,-1395.732939,-1395.956062,7.376656792,-1.30516759,4.340912191,3.035744601,1.061498699,0.942064273,36
00004870_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(C(C)C)=N1,-95.17602539,69.28846741,-0.30455,0.04639,-8.28723187,1.262336846,-3.512447512,9.549568716,0.645960456,1.54808238,14.31432454,3.014751006,1.876060181,2.87861925,13.5899863,15.3976965,-1294.088722,-1293.796359,-1294.05395,7.955606538,-0.946194801,4.450900669,3.504705869,1.379828954,0.724727509,35.2
00004871_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(C(F)(F)F)=C1C(F)(F)F,-97.6147995,41.86635208,-0.31808,0.02894,-8.655402112,0.787497916,-3.933952098,9.442900028,0.819450543,1.220329901,13.23974198,2.646580764,1.868187055,1.90993578,13.58211317,14.42901303,-1834.288276,-1833.975884,-1834.271379,8.500623669,-0.459791026,4.480207347,4.020416322,1.803906175,0.554352557,36.3
00004872_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(C(F)(F)F)=N1,-91.51882935,57.12966537,-0.31633,0.04083,-8.607782162,1.111041462,-3.74837035,9.718823624,0.722838526,1.38343484,13.77450444,2.694200714,1.840886595,1.936514647,13.55481271,14.45559189,-1513.226995,-1512.921391,-1513.194748,8.315912686,-0.877486016,4.596699351,3.719213335,1.504617419,0.664620778,34.5
00004873_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(CCO)=C1CCO,-107.0437775,70.94121552,-0.28871,0.05161,-7.856203294,1.404380354,-3.22591147,9.260583648,0.561870893,1.779768292,15.07393936,3.445779582,1.906603103,2.039176177,13.62052922,14.55825342,-1467.823298,-1467.550079,-1467.776905,7.434671497,-1.26241848,4.348544988,3.086126508,1.095099263,0.91315923,35.4
00004874_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(CCO)=N1,-91.61937714,63.06203842,-0.3031,0.05183,-8.24777534,1.410366862,-3.418704239,9.658142202,0.605061431,1.652724748,14.65740924,3.054207536,1.863989092,2.916846808,13.57791521,15.43592405,-1329.995881,-1329.704868,-1329.955016,7.918871148,-1.111993861,4.515432505,3.403438644,1.282645083,0.779638899,34.5
00004875_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(Cc2ccccc2)=C1Cc1ccccc1,-128.4180145,75.62644958,-0.28776,0.04395,-7.830352464,1.19594103,-3.317205717,9.026293494,0.609544426,1.64056951,14.61755659,3.471630412,1.969495936,2.088585487,13.68342205,14.60766273,-1700.847062,-1700.577218,-1700.807911,7.342833022,-1.065353521,4.204093272,3.13873975,1.171678003,0.853476806,34.6
00004876_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(Cc2ccccc2)=N1,-130.0086975,45.90949249,-0.30474,0.03897,-8.292402036,1.060428258,-3.615986889,9.352830294,0.699005583,1.430603738,13.9291543,3.00958084,1.900710111,2.842480701,13.61463623,15.36155795,-1446.511394,-1446.218711,-1446.479964,7.964314186,-0.855254302,4.409784244,3.554529942,1.432573841,0.698044297,34.2
00004877_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(Cl)=C1Cl,-90.34625244,57.02964401,-0.30411,0.04616,-8.275258854,1.256078224,-3.509590315,9.531337078,0.646143562,1.54764368,14.3128862,3.026724022,1.825427244,1.922206979,13.53935336,14.44128422,-2079.306391,-2079.012869,-2079.26545,7.987144551,-1.114061927,4.550603239,3.436541312,1.297609961,0.770647598,34.6
00004878_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(Cl)=N1,-90.15049744,55.79740524,-0.31216,0.04417,-8.494310624,1.201927538,-3.646191543,9.696238162,0.685560345,1.458660797,14.02114331,2.807672252,1.82167289,1.925638932,13.535599,14.44471618,-1635.736028,-1635.434918,-1635.701731,8.193624654,-0.933269386,4.56344702,3.630177634,1.443885466,0.692575709,34
00004879_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(F)=C1F,-91.33917236,57.16864777,-0.3049,0.04229,-8.29675586,1.150770106,-3.572992877,9.447525966,0.675641334,1.480075225,14.09135352,3.005227016,1.826232926,1.943099422,13.54015904,14.46217667,-1358.579582,-1358.282892,-1358.542284,8.073350266,-1.014930797,4.544140532,3.529209734,1.370481531,0.729670541,35.5
00004880_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(F)=N1,-90.31595612,55.82363129,-0.31294,0.04292,-8.515535516,1.167913288,-3.673811114,9.683448804,0.696905017,1.434915772,13.94329191,2.78644736,1.821856896,1.92912303,13.53578301,14.44820028,-1275.379085,-1275.076579,-1275.345764,8.231611768,-0.906711059,4.569161414,3.662450354,1.467834181,0.681275864,34.3
00004881_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(c2ccccc2)=C1c1ccccc1,-130.8911438,58.42153549,-0.28519,0.02863,-7.760419166,0.779062382,-3.490678392,8.539481548,0.713441183,1.401657241,13.83424914,3.54156371,1.942070374,2.042069442,13.65599649,14.56114669,-1622.207872,-1621.939152,-1622.189181,7.312247408,-0.508608277,3.910427843,3.401819565,1.479681613,0.675821063,36.8
00004882_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C(c2ccccc2)=N1,-114.3896561,38.37989044,-0.30368,0.02055,-8.263557952,0.55919427,-3.852181841,8.822752222,0.84096802,1.189105859,13.13736957,3.038424924,1.886697693,2.660310137,13.60062381,15.17938738,-1407.189655,-1406.897852,-1407.17883,7.940368154,-0.294563405,4.11746578,3.822902375,1.774706014,0.563473607,35.2
00004883_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)C=C1,-91.1749649,60.23876953,-0.29887,0.05291,-8.132671118,1.439755174,-3.346457972,9.572426292,0.584949971,1.70954791,14.84371197,3.169311758,1.826059239,3.232366892,13.53998535,15.75144414,-1160.092962,-1159.807864,-1160.048307,7.757915717,-1.215125067,4.486520392,3.271395325,1.192686808,0.838443079,34.5
00004884_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)CC1,-91.72158051,62.8778801,-0.28914,0.05652,-7.867904196,1.537988328,-3.164957934,9.405892524,0.532483159,1.877993667,15.39598505,3.43407868,1.836607562,1.98080913,13.55053368,14.49988638,-1161.299144,-1161.021672,-1161.248168,7.550401581,-1.387128326,4.468764954,3.081636627,1.062540143,0.941140913,37.8
00004885_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)N=C1,-90.13577271,55.98410034,-0.30862,0.04646,-8.397982268,1.264241644,-3.566870312,9.662223912,0.658366228,1.518911447,14.21868353,2.904000608,1.821250411,1.932034772,13.53517653,14.45111202,-1176.128871,-1175.830611,-1176.092473,8.116072164,-0.990440537,4.553256351,3.562815813,1.393909715,0.717406579,34.1
00004886_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)N=N1,-89.93920135,54.92048264,-0.31729,0.03882,-8.633905106,1.056346548,-3.788779279,9.690251654,0.740685017,1.350101564,13.66521661,2.66807777,1.815322372,1.873334412,13.52924849,14.39241166,-1192.141827,-1191.827088,-1192.10975,8.564488825,-0.872860078,4.718674451,3.845814373,1.567207947,0.638077418,33.6
00004887_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)[C@@H](C#N)[C@@H]1C#N,-90.97369385,62.2395134,-0.31238,0.03421,-8.500297132,0.930901994,-3.784697569,9.431199126,0.759391012,1.316844662,13.55617918,2.801685744,1.854253184,1.904060588,13.5681793,14.42313783,-1345.764984,-1345.462704,-1345.73826,8.225461992,-0.727197454,4.476329723,3.749132269,1.570035458,0.63692829,38.6
00004888_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)[C@@H](C(C)C)[C@@H]1C(C)C,-123.2592087,77.63142395,-0.28056,0.05715,-7.634430384,1.55513151,-3.039649437,9.189561894,0.502715407,1.98919704,15.76058094,3.667552492,1.937451569,2.118063344,13.65137768,14.63714059,-1397.209659,-1396.943716,-1397.163157,7.23668135,-1.265384523,4.251032937,2.985648414,1.048462407,0.95377764,40.7
00004889_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)[C@@H](C(F)(F)F)[C@@H]1C(F)(F)F,-97.65309906,41.74433136,-0.30254,0.04621,-8.232536956,1.257438794,-3.487549081,9.48997575,0.640834019,1.560466472,14.35492752,3.06944592,1.876335354,1.933751254,13.59026147,14.4528285,-1835.511003,-1835.218522,-1835.473049,7.958817483,-1.032781476,4.49579948,3.463018004,1.333744282,0.749768913,40.4
00004890_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)[C@@H](C)[C@@H]1C,-95.62414551,70.11632538,-0.2843,0.05705,-7.73620102,1.55241037,-3.091895325,9.28861139,0.514598808,1.943261399,15.60997448,3.565781856,1.872895211,2.006114327,13.58682133,14.52519157,-1239.943218,-1239.672333,-1239.89263,7.371160089,-1.376570303,4.373865196,2.997294893,1.026983717,0.973725273,39.4
00004891_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)[C@@H](CCO)[C@@H]1CCO,-112.589119,75.31031036,-0.28575,0.05439,-7.77565755,1.480028046,-3.147814752,9.255685596,0.53527843,1.868186618,15.36383126,3.526325326,1.917506623,2.049832226,13.63143274,14.56890947,-1469.030902,-1468.759618,-1468.983539,7.382017438,-1.288813538,4.335415488,3.04660195,1.070460659,0.934177255,39.3
00004892_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)[C@@H](Cc2ccccc2)[C@@H]1Cc1ccccc1,-127.5267181,76.42218781,-0.28454,0.04617,-7.742731756,1.256350338,-3.243190709,8.999082094,0.584408824,1.711130904,14.84890203,3.55925112,1.977289299,2.112855252,13.69121541,14.6319325,-1702.053148,-1701.784851,-1702.013417,7.300736986,-1.081136133,4.19093656,3.109800426,1.15378252,0.866714465,39.5
00004893_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)[C@@H](Cl)[C@@H]1Cl,-90.97206116,60.15764618,-0.30525,0.02317,-8.30627985,0.630488138,-3.837895856,8.936767988,0.824092369,1.213456207,13.2172056,2.995703026,1.844767744,1.898192925,13.55869386,14.41727017,-2080.527112,-2080.231598,-2080.514806,8.04134966,-0.334863488,4.188106574,3.853243086,1.772576941,0.564150406,40
00004894_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)[C@@H](F)[C@@H]1F,-91.52424622,59.68320084,-0.30884,0.04588,-8.403968776,1.248459032,-3.577754872,9.652427808,0.663062712,1.508152972,14.18341036,2.8980141,1.840832843,1.911825551,13.55475896,14.4309028,-1359.819975,-1359.520102,-1359.783738,8.159964152,-0.986059502,4.573011827,3.586952325,1.406756364,0.710855145,37.4
00004895_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1,-130.1652832,60.13729858,-0.28224,0.04144,-7.680145536,1.127640416,-3.27625256,8.807785952,0.60933763,1.641126283,14.61938205,3.62183734,1.949871878,2.109273213,13.66379799,14.62835046,-1623.409294,-1623.138306,-1623.376288,7.373962863,-0.898139468,4.136051166,3.237911697,1.267401168,0.789016158,38.7
00004896_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)[C@@H]2CCCC[C@H]21,-108.2899094,76.12794495,-0.2867,0.0564,-7.80150838,1.53472296,-3.13339271,9.33623134,0.525809051,1.90183109,15.47413939,3.500474496,1.895844893,2.233375926,13.60977101,14.75245317,-1317.362595,-1317.076376,-1317.311639,7.788419697,-1.386584098,4.587501898,3.200917799,1.116716133,0.89548272,35.6
00004897_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N(c2c(C)cc(C(C)(C)C)cc2C)c2ccccc21,-114.3126984,38.3719635,-0.30523,0.03762,-8.305735622,1.023692868,-3.641021377,9.32942849,0.710495647,1.407468158,13.85330105,2.996247254,1.868750359,3.0409058,13.58267647,15.55998305,-1313.746734,-1313.460565,-1313.718173,7.787059127,-0.777184795,4.282121961,3.504937166,1.434403859,0.697153729,35.2
00004898_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=C1)CO[C@H]1Cc3ccccc3[C@H]12,-60.59157181,-0.756311595,-0.30094,0.04259,-8.188998716,1.158933526,-3.515032595,9.347932242,0.660865624,1.513166919,14.19984929,3.11298416,1.767810231,1.907110365,13.48173635,14.42618761,-1154.256816,-1153.962822,-1154.219065,7.999988332,-1.027257561,4.513622947,3.486365385,1.346450927,0.742693239,31.9
00004899_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=C1C#N)CO[C@H]1Cc3ccccc3[C@H]12,-60.71283722,-0.995819092,-0.31537,0.02706,-8.581659218,0.736340484,-3.922659367,9.317999702,0.825673803,1.211132042,13.2095855,2.720323658,1.775567157,1.879629218,13.48949327,14.39870646,-1246.498558,-1246.194148,-1246.480246,8.283422274,-0.498295157,4.390858715,3.892563559,1.725408632,0.579572851,32.4
00004900_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=C1C(C)C)CO[C@H]1Cc3ccccc3[C@H]12,-100.1865387,30.84739494,-0.29297,0.04408,-7.972123858,1.199478512,-3.386322673,9.17160237,0.62514601,1.599626303,14.48331853,3.329859018,1.828854003,1.976784026,13.54278012,14.49586127,-1272.213521,-1271.933948,-1272.17491,7.607572732,-1.050659365,4.329116049,3.278456683,1.241394098,0.80554596,32.8
00004901_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=C1C(F)(F)F)CO[C@H]1Cc3ccccc3[C@H]12,-61.91812515,-1.225159287,-0.31348,0.0357,-8.530229672,0.97144698,-3.779391346,9.501676652,0.751646234,1.330413105,13.60066523,2.771753204,1.792749493,1.907012957,13.50667561,14.4260902,-1491.36061,-1491.057911,-1491.330073,8.236863569,-0.830954522,4.533909045,3.702954523,1.51214681,0.66131145,32.4
00004902_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=C1CCO)CO[C@H]1Cc3ccccc3[C@H]12,-94.90464783,28.83518028,-0.29658,0.04225,-8.070357012,1.14968165,-3.460337681,9.220038662,0.649343094,1.540017918,14.28788406,3.231625864,1.816729576,1.949477037,13.53065569,14.46855428,-1308.121539,-1307.8373,-1308.084627,7.734541125,-1.004427197,4.369484161,3.365056964,1.295760318,0.771747665,32.3
00004903_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=C1Cc1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-108.8007431,13.86475182,-0.29213,0.0439,-7.949266282,1.19458046,-3.377342911,9.143846742,0.623722458,1.603277205,14.49528853,3.352716594,1.853839548,2.002452054,13.56776566,14.5215293,-1424.632682,-1424.355318,-1424.593397,7.54746275,-1.068999849,4.308231299,3.23923145,1.21774107,0.821192636,31.7
00004904_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=C1Cl)CO[C@H]1Cc3ccccc3[C@H]12,-60.54231644,-0.144821271,-0.29892,0.04354,-8.134031688,1.184784356,-3.474623666,9.318816044,0.647775939,1.543743662,14.30009944,3.167951188,1.768106544,1.903495474,13.48203266,14.42257272,-1613.863758,-1613.575089,-1613.825316,7.855087627,-1.046060639,4.450574133,3.404513494,1.302159203,0.767955253,39.6
00004905_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=C1F)CO[C@H]1Cc3ccccc3[C@H]12,-60.81586075,-0.576391697,-0.30151,0.03997,-8.204509214,1.087639658,-3.558434778,9.292148872,0.681352518,1.467669045,14.05067812,3.097473662,1.768445177,1.889981534,13.48237129,14.40905878,-1253.502417,-1253.20972,-1253.467267,7.964695146,-0.95648071,4.460587928,3.504107218,1.376361995,0.726553046,32.1
00004906_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=C1c1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-103.8523788,12.64661503,-0.28495,0.03103,-7.75388843,0.844369742,-3.454759344,8.598258172,0.694056976,1.440803904,13.96259698,3.548094446,1.834508407,1.973275037,13.54843452,14.49235228,-1385.317415,-1385.045641,-1385.295652,7.395351024,-0.592201698,3.993776361,3.401574663,1.448592653,0.690325191,33
00004907_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2C,45.21355438,182.040451,-0.30429,0.05684,-8.280156906,1.546695976,-3.366730465,9.826852882,0.576729608,1.733914795,14.92360222,3.02182597,1.680060099,1.843425857,13.39398621,14.3625031,-865.231722,-864.936702,-865.183979,8.027907228,-1.29915387,4.663530549,3.364376679,1.21356881,0.824015904,30.4
00004908_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2C(C)(C)C,100.7329102,107.9325943,-0.30366,0.0567,-8.263013724,1.54288638,-3.360063672,9.805900104,0.575675245,1.737090503,14.93401423,3.038969152,1.754511593,2.730782185,13.46843771,15.24985943,-983.184011,-982.888695,-983.137033,8.035961802,-1.278337149,4.657149476,3.378812327,1.225682448,0.815872008,36
00004909_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2C(C)C,98.70375824,124.8855362,-0.30429,0.05675,-8.280156906,1.54424695,-3.367954978,9.824403856,0.577293081,1.73222239,14.91805344,3.02182597,1.731001957,1.876726066,13.44492807,14.39580331,-943.867155,-943.572524,-943.819824,8.017321993,-1.287942773,4.652632383,3.36468961,1.216637727,0.821937359,30.9
00004910_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2C(F)(c1ccccc1)c1ccccc1,-100.3821335,9.499961853,-0.29996,0.03431,-8.162331544,0.933623134,-3.614354205,9.095954678,0.718097043,1.392569444,13.80445352,3.139651332,1.834459831,2.739715768,13.54838595,15.25879301,-1426.584119,-1426.296712,-1426.555343,7.82074684,-0.783035246,4.301891043,3.518855797,1.439174772,0.694842642,47.7
00004911_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-141.5162506,-79.25442505,-0.31488,-0.01011,-8.568325632,-0.275107254,-4.421716443,8.293218378,1.17876893,0.848342686,12.02012962,2.733657244,1.923567404,2.09016476,13.63749352,14.60924201,-2750.973521,-2750.662872,-2750.990894,8.453194199,0.472743652,3.990225273,4.462968925,2.495860542,0.400663412,62.6
00004912_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2C(O)(c1ccccc1)c1ccccc1,-102.5333252,13.17180157,-0.29621,0.03343,-8.060288794,0.909677102,-3.575305846,8.969965896,0.71253403,1.403441742,13.84009988,3.241694082,1.841502173,2.716931259,13.55542829,15.2360085,-1402.551974,-1402.268405,-1402.524379,7.716309487,-0.750898583,4.233604035,3.482705452,1.432495477,0.698082483,48.8
00004913_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-145.8869476,58.41136551,-0.29485,0.03554,-8.02328129,0.967093156,-3.528094067,8.990374446,0.692265257,1.444532989,13.9748233,3.278701586,1.909707064,2.821322029,13.62363318,15.34039928,-1811.292772,-1811.011418,-1811.266113,7.656036236,-0.725428713,4.190732474,3.465303761,1.432724498,0.697970895,51.4
00004914_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2C(c1ccccc1)c1ccccc1,-99.27919769,14.43434715,-0.29687,0.04074,-8.078248318,1.108592436,-3.484827941,9.186840754,0.660946788,1.512981102,14.19924006,3.223734558,1.833560477,2.689144687,13.54748659,15.20822193,-1327.327424,-1327.042634,-1327.291903,7.749534606,-0.966576139,4.358055373,3.391479233,1.319640345,0.757782227,54.5
00004915_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2C1CCCCC1,94.92866516,89.91014862,-0.30298,0.05751,-8.244509972,1.564927614,-3.339791179,9.809437586,0.568544579,1.75887703,15.00544442,3.057472904,1.784223277,2.128213893,13.49814939,14.64729114,-1060.610839,-1060.31621,-1060.563349,8.017267571,-1.292269386,4.654768478,3.362499092,1.21449651,0.823386475,34.7
00004916_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,144.2564697,52.21983337,-0.30381,0.05537,-8.267095434,1.506695218,-3.380200108,9.773790652,0.584509797,1.710835312,14.84793289,3.034887442,1.896804083,2.044853617,13.6107302,14.56393086,-1585.072064,-1584.774996,-1585.027266,8.083636175,-1.219016297,4.651326236,3.432309939,1.266386286,0.789648475,59.1
00004917_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2COc1ccccc1,-54.14662552,47.86959457,-0.3029,0.05037,-8.24233306,1.370638218,-3.435847421,9.612971278,0.61401658,1.628620516,14.57838013,3.059649816,1.774452664,1.894817087,13.48837878,14.41389433,-1171.497867,-1171.196594,-1171.448383,8.198060112,-1.346528918,4.772294515,3.425765597,1.229583578,0.813283471,34.6
00004918_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2Cc1ccccc1,-57.22921371,45.67228317,-0.30458,0.04385,-8.288048212,1.19321989,-3.547414161,9.481268102,0.663632074,1.506859055,14.17916807,3.013934664,1.769023422,1.89509613,13.48294954,14.41417338,-1096.282326,-1095.98799,-1096.240589,8.00929463,-1.135722202,4.572508416,3.436786214,1.291577665,0.774246898,30.6
00004919_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CC[C@H]2c1ccccc1,-43.54998016,50.21244049,-0.30516,0.04257,-8.303830824,1.158389298,-3.572720763,9.462220122,0.674489363,1.482603069,14.09964141,2.998152052,1.745212611,1.876646109,13.45913873,14.39572335,-1056.96298,-1056.66797,-1056.923175,8.027635114,-1.083149777,4.555392446,3.472242668,1.323318385,0.755676042,31.2
00004920_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2C,46.34392548,182.2025909,-0.30747,0.0542,-8.366689158,1.47485788,-3.445915639,9.841547038,0.603275814,1.657616595,14.67344785,2.935293718,1.689809228,1.838916926,13.40373534,14.35799417,-940.450352,-940.15197,-940.405425,8.119391955,-1.222526568,4.670959261,3.448432694,1.272938531,0.785583888,34.1
00004921_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(C)(C)C,101.242836,107.4261398,-0.30805,0.05267,-8.38247177,1.433224438,-3.474623666,9.815696208,0.614984886,1.626056222,14.56997274,2.919511106,1.763397885,1.888139015,13.477324,14.40721626,-1058.399723,-1058.101453,-1058.356829,8.116344278,-1.167205792,4.641775035,3.474569243,1.300432629,0.768974861,37.5
00004922_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(C)C,97.80027008,125.9692154,-0.307,0.05377,-8.3538998,1.463156978,-3.445371411,9.817056778,0.604589768,1.654014098,14.66163656,2.948083076,1.739853101,1.869594878,13.45377922,14.38867212,-1019.083517,-1018.786017,-1019.039333,8.0953915,-1.202308498,4.648849999,3.446541501,1.277589976,0.782723737,36.1
00004923_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-103.5913315,11.05081081,-0.30645,0.03184,-8.33893353,0.866410976,-3.736261277,9.205344506,0.758236062,1.318850488,13.56275557,2.963049346,1.842819835,2.802086482,13.55674595,15.32116373,-1501.795407,-1501.499004,-1501.760147,8.065540594,-0.959473964,4.512507279,3.553033315,1.398783975,0.714906675,35.8
00004924_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-141.7043762,-79.52851105,-0.32223,-0.01181,-8.768329422,-0.321366634,-4.544848028,8.446962788,1.222666899,0.81788425,11.92026736,2.533653454,1.925676954,1.985701303,13.63960307,14.50477855,-2826.194407,-2825.884369,-2826.21316,8.436568033,0.510295384,3.963136325,4.473431709,2.524716489,0.396084077,48.3
00004925_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-107.8653488,13.14171886,-0.31239,0.04228,-8.500569246,1.150497992,-3.675035627,9.651067238,0.6997095,1.429164532,13.92443566,2.80141363,1.848585316,1.946217498,13.56251143,14.46529474,-1477.781784,-1477.481049,-1477.743709,8.183420379,-1.036074055,4.609747217,3.573673162,1.385232125,0.72190067,44.1
00004926_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-144.9139099,58.98180771,-0.30675,0.03835,-8.34709695,1.04355719,-3.65176988,9.39065414,0.710036972,1.408377366,13.85628202,2.954885926,1.915909768,2.707295287,13.62983588,15.22637253,-1886.512307,-1886.220797,-1886.482886,7.932395214,-0.800586599,4.366490907,3.565904307,1.456051759,0.686788772,62.6
00004927_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(c1ccccc1)c1ccccc1,-102.3211594,13.24895477,-0.30635,0.04053,-8.33621239,1.102878042,-3.616667174,9.439090432,0.692878278,1.443254944,13.97063306,2.965770486,1.840379095,2.466519646,13.55430521,14.98559689,-1402.548087,-1402.251378,-1402.511697,8.073867283,-0.990222846,4.532045064,3.541822218,1.383978364,0.722554648,39
00004928_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2C1CCCCC1,95.10186005,89.57878113,-0.30723,0.05516,-8.360158422,1.500980824,-3.429588799,9.861139246,0.596385419,1.676768022,14.7362385,2.941824454,1.791668173,2.655275619,13.50559429,15.17435286,-1135.829484,-1135.530892,-1135.784437,8.125106349,-1.225791936,4.675449142,3.449657207,1.27261943,0.785780868,37.1
00004929_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C,144.7945862,52.24123764,-0.30637,0.05442,-8.336756618,1.480844388,-3.427956115,9.817601006,0.598460007,1.670955434,14.71718111,2.965226258,1.90276603,1.998456892,13.61669214,14.51753414,-1660.289623,-1659.994211,-1660.245776,8.038574097,-1.193138256,4.615856176,3.422717921,1.268995124,0.788025092,34
00004930_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2COc1ccccc1,-53.51491928,48.22412491,-0.30521,0.05063,-8.305191394,1.377713182,-3.463739106,9.682904576,0.619519097,1.614155246,14.53095371,2.996791482,1.778188457,1.898738358,13.49211457,14.4178156,-1246.716639,-1246.41247,-1246.675651,8.276864327,-1.115340863,4.696102595,3.580761732,1.365159121,0.732515342,35
00004931_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2Cc1ccccc1,-55.6866951,47.29399872,-0.30802,0.04498,-8.381655428,1.223968772,-3.578843328,9.6056242,0.666698972,1.499927316,14.15644139,2.920327448,1.776358963,1.893575184,13.49028508,14.41265243,-1171.50044,-1171.202275,-1171.457478,8.113487081,-1.169056167,4.641271624,3.472215457,1.298812174,0.769934267,34.7
00004932_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)COC[C@@H]2c1ccccc1,-45.19046021,49.56219482,-0.30608,0.04377,-8.328865312,1.191042978,-3.568911167,9.51990829,0.668973194,1.494828206,14.13972324,2.973117564,1.7527163,2.621610784,13.46664241,15.14068803,-1132.17989,-1131.882605,-1132.139882,8.089541049,-1.088673691,4.58910737,3.500433679,1.335012994,0.74905638,37.9
00004933_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)CO[C@H]1Cc3ccccc3[C@H]12,-45.14608002,47.53974533,-0.3068,0.03971,-8.34845752,1.080564694,-3.633946413,9.429022214,0.700261715,1.428037516,13.92074058,2.953525356,1.762502606,2.59495227,13.47642872,15.11402952,-1170.294013,-1169.994647,-1170.258748,8.146167972,-0.959610021,4.552888997,3.593278976,1.417962727,0.705237155,38.6
00004934_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)C[C@@H]1CCc3ccccc3[C@@H]12,-58.75414276,43.94427109,-0.30545,0.04894,-8.31172213,1.331725916,-3.489998107,9.643448046,0.631521357,1.583477723,14.43037314,2.990260746,1.773483309,1.89913567,13.48740942,14.41821292,-1134.395446,-1134.100518,-1134.351807,8.025403779,-1.187478285,4.606441032,3.418962747,1.268800163,0.788146178,33.2
00004935_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2C,2.991902351,191.9653168,-0.30539,0.05491,-8.310089446,1.494177974,-3.407955736,9.80426742,0.592301383,1.688329673,14.774145,2.99189343,1.661131674,1.823716736,13.37505779,14.34279398,-901.125322,-900.829046,-901.079188,8.062084746,-1.255370728,4.658727737,3.403357009,1.243133275,0.804418979,30.2
00004936_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(C)(C)C,97.97692871,122.7570877,-0.30539,0.05439,-8.310089446,1.480028046,-3.4150307,9.790117492,0.595622815,1.678914868,14.74327723,2.99189343,1.739284684,1.870067093,13.4532108,14.38914434,-1019.079118,-1018.783498,-1019.034216,8.044234068,-1.221846283,4.633040175,3.411193893,1.255789215,0.796311983,36.1
00004937_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(C)C,79.72743988,148.611618,-0.30559,0.0544,-8.315531726,1.48030016,-3.417615783,9.795831886,0.596176914,1.677354452,14.73816119,2.98645115,1.715285462,1.858165545,13.42921158,14.37724279,-979.760234,-979.464412,-979.715025,8.049730771,-1.230200183,4.639965477,3.409765294,1.252864856,0.798170685,37.1
00004938_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-93.04819489,3.93870306,-0.30168,0.0291,-8.209135152,0.79185174,-3.708641706,9.000986892,0.764028626,1.308851482,13.52997242,3.092847724,1.822806209,1.929975028,13.53673232,14.44905227,-1462.476256,-1462.185482,-1462.452465,7.912367624,-0.647386417,4.27987702,3.632490603,1.541514852,0.64871253,47.7
00004939_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-135.5032501,-76.31191254,-0.30986,-0.02156,-8.431724404,-0.586677784,-4.509201094,7.84504662,1.295906544,0.771660584,11.76871657,2.870258472,1.917436157,1.986176932,13.63136227,14.50525418,-2786.860638,-2786.562294,-2786.889222,8.118357922,0.777810658,3.670273632,4.44808429,2.695364955,0.371007272,58.5
00004940_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-100.6331711,5.118712425,-0.31339,0.03989,-8.527780646,1.085462746,-3.72115895,9.613243392,0.720205625,1.388492349,13.79108619,2.77420223,1.831924357,1.934692851,13.54585047,14.4537701,-1438.456073,-1438.154166,-1438.420271,8.21531214,-0.974222543,4.594767341,3.620544798,1.426442697,0.701044635,36.9
00004941_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-150.4616852,57.40534592,-0.30382,0.04077,-8.267367548,1.109408778,-3.578979385,9.376776326,0.683022235,1.464081181,14.0389148,3.034615328,1.899708886,1.979553601,13.613635,14.49863085,-1847.192227,-1846.899849,-1847.160821,7.956014709,-0.854601228,4.405307969,3.55070674,1.430946309,0.69883824,47.1
00004942_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(c1ccccc1)c1ccccc1,-95.18226624,8.139502525,-0.30207,0.0326,-8.219747598,0.88709164,-3.666327979,9.106839238,0.738014612,1.354986723,13.68123329,3.082235278,1.824161425,1.929690525,13.53808754,14.44876777,-1363.223197,-1362.931945,-1363.195666,7.925374673,-0.749157053,4.337265863,3.58810881,1.484175197,0.673774904,47
00004943_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2C1CCCCC1,92.87375641,104.565033,-0.30458,0.05526,-8.288048212,1.503701964,-3.392173124,9.791750176,0.587578231,1.701901034,14.81864061,3.013934664,1.770037145,1.891697851,13.48396326,14.4107751,-1096.506127,-1096.211269,-1096.460453,8.023498981,-1.242853484,4.633176232,3.390322749,1.240432887,0.806170177,37.9
00004944_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C,147.671814,49.07514191,-0.3056,0.05462,-8.31580384,1.486286668,-3.414758586,9.802090508,0.594800476,1.681236045,14.75088754,2.986179036,1.885677029,1.983237361,13.59960314,14.50231461,-1620.966051,-1620.670505,-1620.921229,8.042220424,-1.219669371,4.630944898,3.411275527,1.256417532,0.795913758,30.2
00004945_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2COc1ccccc1,-45.8216362,49.43216705,-0.30877,0.04173,-8.402063978,1.135531722,-3.633266128,9.5375957,0.692030946,1.445022084,13.97642687,2.899918898,1.762471547,1.882804772,13.47639766,14.40188202,-1207.388581,-1207.089629,-1207.347835,8.134902453,-1.108755704,4.621829079,3.513073374,1.335151552,0.748978645,30.1
00004946_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2Cc1ccccc1,-45.41201782,49.77490997,-0.30527,0.03731,-8.306824078,1.015257334,-3.645783372,9.322081412,0.712916773,1.402688277,13.83762954,2.995158798,1.755401144,1.877751169,13.46932726,14.39682841,-1132.176001,-1131.880653,-1132.140653,8.036832567,-0.961868567,4.499350567,3.537482,1.39062057,0.719103414,30.3
00004947_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)OC[C@@H]2c1ccccc1,-24.46914291,37.93984222,-0.30827,0.03709,-8.388458278,1.009270826,-3.689593726,9.397729104,0.724276137,1.380688869,13.76550139,2.913524598,1.731444695,1.874882382,13.44537081,14.39395963,-1092.855658,-1092.557574,-1092.821787,8.111282958,-0.921677329,4.516480143,3.594802814,1.43060601,0.699004473,30.4
00004948_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C,44.43899155,182.0774841,-0.31232,0.04766,-8.498664448,1.296895324,-3.600884562,9.795559772,0.661849345,1.510917867,14.19247546,2.803318428,1.691226526,1.834002957,13.40515264,14.3530802,-957.462892,-957.160568,-957.423506,8.226659294,-1.0717482,4.649203747,3.577455547,1.376384956,0.726540926,30.4
00004949_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(C)(C)C,100.1781006,107.913063,-0.3126,0.04533,-8.50628364,1.233492762,-3.636395439,9.739776402,0.678833437,1.473115414,14.0685348,2.795699236,1.764460776,1.884243466,13.47838689,14.40332071,-1075.415804,-1075.1139,-1075.378779,8.215230506,-1.007502085,4.611366295,3.60386421,1.408241768,0.710105341,40.5
00004950_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(C)C,99.21953583,124.8676834,-0.3121,0.04791,-8.49267794,1.303698174,-3.594489883,9.796376114,0.659445767,1.516424929,14.21053113,2.809304936,1.741055693,1.870534107,13.45498181,14.38961135,-1036.098673,-1035.796977,-1036.059701,8.209570534,-1.060482681,4.635026608,3.574543927,1.378348537,0.725505903,30.9
00004951_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-105.6161423,14.88091087,-0.31214,0.0233,-8.493766396,0.63402562,-3.929870388,9.127792016,0.845981221,1.182059336,13.11426655,2.80821648,1.844337746,1.944916659,13.55826386,14.4639939,-1518.816014,-1518.515203,-1518.794719,8.185488445,-0.579466763,4.382477604,3.803010841,1.650081616,0.606030629,34
00004952_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-140.8963013,-80.70383453,-0.32599,-0.01623,-8.870644286,-0.441641022,-4.656142654,8.429003264,1.286015899,0.777595363,11.78817458,2.43133859,1.927715142,1.987571848,13.64164126,14.50664909,-2843.208162,-2842.893766,-2843.231141,8.555155314,0.625290761,3.964932277,4.590223038,2.657062727,0.376355436,40.5
00004953_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-107.352478,13.6635294,-0.31903,0.03256,-8.681252942,0.886003184,-3.897624879,9.567256126,0.793930856,1.259555529,13.36834871,2.620729934,1.850129794,1.937177916,13.56405591,14.45625516,-1494.796125,-1494.489139,-1494.772193,8.35351884,-0.651223225,4.502371033,3.851147808,1.647058775,0.607142875,36.4
00004954_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-145.2549591,58.43747711,-0.31097,0.03395,-8.461929058,0.92382703,-3.769051014,9.385756088,0.756771506,1.321402817,13.57112373,2.840053818,1.916544596,1.995212919,13.63047071,14.51429016,-1903.531019,-1903.232849,-1903.504251,8.113623138,-0.728394755,4.421008947,3.692614191,1.542113998,0.648460491,48.8
00004955_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(c1ccccc1)c1ccccc1,-106.5628815,14.30596161,-0.31385,0.03109,-8.54029789,0.846002426,-3.847147732,9.386300316,0.78841211,1.268372197,13.3972554,2.761684986,1.843336006,1.942448089,13.55726212,14.46152533,-1419.567522,-1419.265494,-1419.542397,8.218604719,-0.683686425,4.451145572,3.767459147,1.594392746,0.627198037,31.3
00004956_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C1CCCCC1,94.80926514,90.64678192,-0.31174,0.04625,-8.482881836,1.25852725,-3.612177293,9.741409086,0.669709314,1.493185146,14.13433624,2.81910104,1.793193628,1.908576127,13.50711974,14.42765337,-1152.844344,-1152.543442,-1152.806528,8.187964683,-1.029026302,4.608495493,3.57946919,1.390106566,0.719369309,34.7
00004957_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,146.1941986,51.39556503,-0.31424,0.04791,-8.550910336,1.303698174,-3.623606081,9.85460851,0.66621221,1.501023225,14.16003448,2.75107254,1.903896499,1.996163028,13.61782261,14.51524027,-1677.304041,-1677.000692,-1677.265724,8.254550979,-1.042659214,4.648605096,3.605945882,1.398574996,0.715013498,38.8
00004958_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2COc1ccccc1,-55.16225052,47.62498093,-0.30792,0.04608,-8.378934288,1.253901312,-3.562516488,9.6328356,0.658763642,1.517995129,14.21567926,2.923048588,1.778715906,1.855784306,13.49264202,14.37486155,-1263.724447,-1263.41893,-1263.686526,8.313545294,-1.031883499,4.672714397,3.640830897,1.418409997,0.705014772,44.5
00004959_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2Cc1ccccc1,-57.24309158,46.34201813,-0.31385,0.03894,-8.54029789,1.059611916,-3.740342987,9.599909806,0.728661307,1.372379719,13.73825867,2.761684986,1.778117293,1.895871306,13.49204341,14.41494855,-1188.51403,-1188.210626,-1188.47714,8.256047606,-1.003828546,4.629938076,3.62610953,1.419961791,0.704244302,31.7
00004960_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2c1ccccc1,-42.78235245,49.25228882,-0.3118,0.03439,-8.48451452,0.935800046,-3.774357237,9.420314566,0.756119791,1.322541762,13.57485793,2.817468356,1.755316722,1.874996847,13.46924284,14.39407409,-1149.193325,-1148.892196,-1149.163019,8.194141671,-0.824668688,4.509405179,3.684736491,1.50544057,0.664257374,35.6
00004961_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C,102.2877808,110.4678421,-0.30404,0.05701,-8.273354056,1.551321914,-3.361016071,9.82467597,0.574900845,1.739430389,14.94168587,3.02862882,1.754816936,2.632403755,13.46874305,15.151481,-983.18497,-982.888081,-983.137716,8.078765335,-1.285847496,4.682306415,3.396458919,1.231864403,0.811777658,30.3
00004962_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(C)(C)C,99.33784485,73.04816437,-0.30373,0.05657,-8.264918522,1.539348898,-3.362784812,9.80426742,0.576704062,1.733991601,14.92385404,3.037064354,1.818428958,2.825141633,13.53235507,15.34421888,-1101.137753,-1100.844487,-1101.091591,7.980178432,-1.256132647,4.61815554,3.362022893,1.223778393,0.817141409,35.8
00004963_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(C)C,98.72939301,80.41683197,-0.30327,0.05681,-8.252401278,1.545879634,-3.353260822,9.798280912,0.573792395,1.742790614,14.95270284,3.049581598,1.798076759,2.844489348,13.51200287,15.36356659,-1061.818179,-1061.525188,-1061.771587,7.972695297,-1.267833549,4.620264423,3.352430874,1.216249952,0.822199416,38.5
00004964_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-129.5155945,41.1286087,-0.303,0.03315,-8.2450542,0.90205791,-3.671498145,9.14711211,0.736839041,1.357148501,13.68832098,3.056928676,1.889456928,2.892992741,13.60338304,15.41206999,-1544.538449,-1544.247688,-1544.506829,7.912013875,-0.860424468,4.386219172,3.525794704,1.417077876,0.705677519,34.1
00004966_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-122.9631424,43.74674225,-0.29693,0.03504,-8.079881002,0.953487456,-3.563196773,9.033368458,0.702748443,1.422984298,13.90417289,3.222101874,1.895535979,2.796393063,13.60946209,15.31547031,-1520.50924,-1520.225915,-1520.480798,7.709669905,-0.773946639,4.241808272,3.467861633,1.417563399,0.705435821,50.4
00004967_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-132.3186646,69.89853668,-0.30292,0.03886,-8.242877288,1.057435004,-3.592721142,9.300312292,0.693936117,1.441054839,13.9634197,3.059105588,1.956954056,2.835531851,13.67088017,15.3546091,-1929.244162,-1928.956813,-1929.215882,7.819168579,-0.769538392,4.294353485,3.524815093,1.446588117,0.691281774,52.5
00004968_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(c1ccccc1)c1ccccc1,-123.3131332,44.06362534,-0.29812,0.03963,-8.112262568,1.078387782,-3.516937393,9.19065035,0.672903884,1.486096342,14.1110946,3.189720308,1.887209809,2.739361536,13.60113592,15.25843878,-1445.284373,-1444.999986,-1445.250869,7.738568412,-0.911690746,4.325129579,3.413438833,1.34696134,0.742411805,45.9
00004969_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C1CCCCC1,91.44553375,70.45727539,-0.3025,0.05784,-8.2314485,1.573907376,-3.328770562,9.805355876,0.565033722,1.769805873,15.04127617,3.070534376,1.843806177,2.855541284,13.55773229,15.37461853,-1178.554768,-1178.262789,-1178.507483,7.945157361,-1.286691049,4.615924205,3.329233156,1.200603922,0.832914154,34.6
00004970_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,132.6763,58.28350067,-0.30609,0.05512,-8.329137426,1.499892368,-3.414622529,9.829029794,0.593122987,1.685990971,14.76647723,2.97284545,1.943948852,2.359833068,13.65787497,14.87891031,-1703.024362,-1702.72705,-1702.979657,8.090275757,-1.216485637,4.653380697,3.43689506,1.269211399,0.787890812,30.1
00004971_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2COc1ccccc1,-80.46554565,63.14949799,-0.29711,0.05678,-8.084779054,1.545063292,-3.269857881,9.629842346,0.555147747,1.801322271,15.1446071,3.217203822,1.83377322,2.530595565,13.54769933,15.04967281,-1289.448979,-1289.157064,-1289.392624,7.943415831,-1.533498447,4.738457139,3.204958692,1.083871808,0.922618332,40.6
00004972_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2Cc1ccccc1,-80.96297455,65.15927124,-0.30453,0.04638,-8.286687642,1.262064732,-3.512311455,9.548752374,0.645965634,1.548069971,14.31428385,3.015295234,1.829720994,2.698737608,13.54364711,15.21781485,-1214.236454,-1213.941027,-1214.192525,8.038982268,-1.195369591,4.617175929,3.421806339,1.267956734,0.788670444,31.9
00004973_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2c1ccccc1,-79.99510956,50.68775558,-0.30428,0.04391,-8.279884792,1.194852574,-3.542516109,9.474737366,0.662256899,1.509988044,14.1894269,3.022098084,1.810239771,1.9200504,13.52416589,14.43912765,-1174.916555,-1174.623102,-1174.87622,7.985266964,-1.097571819,4.541419392,3.443847573,1.305768646,0.765832449,31.2
00004974_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C,42.40813065,184.7587891,-0.30945,0.0507,-8.42056773,1.37961798,-3.520474875,9.80018571,0.632321862,1.581473077,14.42380063,2.881415146,1.707747636,1.852117964,13.42167375,14.37119521,-1202.337356,-1202.037899,-1202.295353,8.14864421,-1.142960434,4.645802322,3.502841888,1.320536308,0.757268084,32.3
00004975_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(C)(C)C,97.9959259,107.8557968,-0.30966,0.04989,-8.426282124,1.357576746,-3.534352689,9.78385887,0.638380474,1.566463951,14.3745911,2.875700752,1.778338994,1.899725642,13.49226511,14.41880289,-1320.289437,-1319.990339,-1320.249075,8.138875317,-1.098306527,4.618590922,3.520284395,1.341578247,0.745390738,40.2
00004976_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(C)C,95.543396,130.152771,-0.30961,0.05044,-8.424921554,1.372543016,-3.526189269,9.79746457,0.634552474,1.575913799,14.40557376,2.877061322,1.756089571,1.8842358,13.47001569,14.40331305,-1280.970919,-1280.671656,-1280.929692,8.143365198,-1.121844388,4.632604793,3.510760405,1.330292478,0.751714391,38.6
00004977_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-106.2166061,15.65023899,-0.30971,0.02685,-8.427642694,0.73062609,-3.848508302,9.158268784,0.808614406,1.236683384,13.29335917,2.874340182,1.856016664,2.471817327,13.56994278,14.99089457,-1763.68915,-1763.388326,-1763.663976,8.185842194,-0.685019784,4.435430989,3.750411205,1.585593851,0.63067853,34
00004978_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-140.120697,-81.55083466,-0.32185,-0.01514,-8.75798909,-0.411980596,-4.584984843,8.346008494,1.259409574,0.794022866,11.84203446,2.543993786,1.936745446,1.996814971,13.65067156,14.51589222,-3088.083348,-3087.773707,-3088.105691,8.425765107,0.60798431,3.908890399,4.516874709,2.609712099,0.38318403,41.3
00004979_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-107.4457016,15.0006609,-0.3093,0.03711,-8.41648602,1.009815054,-3.703335483,9.426301074,0.727469534,1.374628013,13.74563002,2.885496856,1.859960114,1.954531194,13.57388623,14.47360844,-1739.66599,-1739.368419,-1739.63584,8.097323509,-0.82042371,4.45887361,3.6384499,1.484491245,0.673631457,47.3
00004980_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-145.0785828,57.55653381,-0.30297,0.03076,-8.244237858,0.837022664,-3.703607597,9.081260522,0.755220556,1.324116502,13.58002093,3.057745018,1.926979964,1.988133273,13.64090608,14.50721052,-2148.398739,-2148.103642,-2148.377013,8.030002506,-0.591194876,4.310598691,3.719403815,1.604645402,0.623190643,50.5
00004981_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(c1ccccc1)c1ccccc1,-106.8212662,15.78881836,-0.31066,0.03464,-8.453493524,0.942602896,-3.755445314,9.39609642,0.750490889,1.332461213,13.60738024,2.848489352,1.853792661,1.954753619,13.56771878,14.47383086,-1664.440574,-1664.141474,-1664.411197,8.13892974,-0.799389298,4.469159519,3.669770221,1.506683015,0.663709613,31.3
00004982_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C1CCCCC1,94.56287384,91.77950287,-0.30925,0.04981,-8.41512545,1.355399834,-3.529862808,9.770525284,0.637628535,1.568311243,14.38064771,2.886857426,1.806304683,1.920985317,13.5202308,14.44006256,-1397.708122,-1397.409646,-1397.667966,8.121949826,-1.092700978,4.607325402,3.514624424,1.340537488,0.745969441,42.4
00004983_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,147.0283813,51.76870728,-0.31032,0.0495,-8.444241648,1.3469643,-3.548638674,9.791205948,0.643068714,1.555043774,14.33714844,2.857741228,1.914112206,2.006471274,13.62803832,14.52554852,-1922.178475,-1921.879129,-1922.138647,8.145623744,-1.083775639,4.614699692,3.530924053,1.350838137,0.740281143,36
00004984_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2COc1ccccc1,-57.63893127,49.444561,-0.3093,0.04575,-8.41648602,1.24492155,-3.585782235,9.66140757,0.665422411,1.50280481,14.16587566,2.885496856,1.797558716,1.866458774,13.51148483,14.38553602,-1508.602179,-1508.29313,-1508.557343,8.409655959,-1.22005033,4.814853144,3.594802814,1.34195238,0.745182925,33.5
00004985_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2Cc1ccccc1,-57.74251938,49.47552109,-0.30948,0.03841,-8.421384072,1.045189874,-3.688097099,9.466573946,0.71842571,1.391932369,13.80236478,2.880598804,1.792309288,1.906974505,13.5062354,14.42605175,-1433.386587,-1433.087912,-1433.350596,8.127364895,-0.979365497,4.553365196,3.573999699,1.402641046,0.712940779,30.7
00004986_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2c1ccccc1,-40.5688858,48.46540833,-0.31041,0.03514,-8.446690674,0.956208596,-3.745241039,9.40289927,0.745877949,1.340701923,13.63439856,2.855292202,1.770201856,1.888978606,13.48412797,14.40805585,-1394.067087,-1393.767532,-1394.035021,8.151310927,-0.872560752,4.51193584,3.639375087,1.467779186,0.68130139,31.2
00004987_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C,80.80964661,150.0692291,-0.30333,0.05711,-8.254033962,1.554043054,-3.349995454,9.808077016,0.572103457,1.7479356,14.9695714,3.047948914,1.705883001,1.855892747,13.41980912,14.37496999,-904.550627,-904.256833,-904.502839,7.994546052,-1.300378383,4.647462217,3.347083834,1.205278243,0.829683939,30.5
00004988_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(C)(C)C,102.1013947,95.27832794,-0.30338,0.05659,-8.255394532,1.539893126,-3.357750703,9.795287658,0.575505803,1.73760194,14.93569104,3.046588344,1.776941917,2.783265177,13.49086803,15.30234242,-1022.502974,-1022.208791,-1022.456229,8.005131286,-1.271996893,4.63856409,3.366567197,1.221689996,0.818538257,35.9
00004989_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(C)C,102.4886551,110.7346954,-0.30347,0.05642,-8.257843558,1.535267188,-3.361288185,9.793110746,0.576847263,1.733561142,14.92244272,3.044139318,1.754772978,2.867769827,13.46869909,15.38684707,-983.184006,-982.889877,-983.137422,8.003661871,-1.267615858,4.635638864,3.368023007,1.223518409,0.817315042,38.5
00004990_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-108.1745911,16.09773636,-0.30274,0.03282,-8.237979236,0.893078148,-3.672450544,9.131057384,0.738517591,1.354063888,13.67820765,3.06400364,1.854489711,2.87520343,13.56841583,15.39428068,-1465.903352,-1465.611884,-1465.871635,7.931252335,-0.863063974,4.397158155,3.534094181,1.420215198,0.704118644,34.1
00004992_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-119.6387253,30.8757267,-0.31168,0.04373,-8.481249152,1.189954522,-3.645647315,9.671203674,0.687129792,1.455329126,14.01021996,2.820733724,1.859325043,1.959380649,13.57325116,14.4784579,-1441.883717,-1441.583978,-1441.847412,8.156317825,-0.987909877,4.572113851,3.584203974,1.404877322,0.711805924,36.7
00004993_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-141.4122314,61.00415039,-0.29821,0.03657,-8.114711594,0.995120898,-3.559795348,9.109832492,0.695520084,1.437773003,13.95265974,3.187271282,1.926414524,3.011499784,13.64034064,15.53057703,-1850.613482,-1850.329335,-1850.582618,7.732037676,-0.83985265,4.285945163,3.446092513,1.385406621,0.721809745,45.5
00004994_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(c1ccccc1)c1ccccc1,-108.4127197,23.38794518,-0.29976,0.03874,-8.156889264,1.054169636,-3.551359814,9.2110589,0.684620339,1.460663587,14.02770974,3.145093612,1.854121327,2.796296919,13.56804744,15.31537416,-1366.648822,-1366.361407,-1366.615598,7.820964531,-0.904071554,4.362518042,3.458446489,1.370865633,0.729466095,46.1
00004995_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C1CCCCC1,96.28882599,79.17635345,-0.30265,0.05772,-8.23553021,1.570642008,-3.332444101,9.806172218,0.56623438,1.766053132,15.02897228,3.066452666,1.804828758,2.808640504,13.51875487,15.32771775,-1099.920478,-1099.627272,-1099.872865,7.978545748,-1.295616388,4.637081068,3.34146468,1.203923982,0.830617228,34.6
00004996_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,143.1753693,52.29862976,-0.30567,0.05533,-8.317708638,1.505606762,-3.406050938,9.8233154,0.590492238,1.693502362,14.79110438,2.984274238,1.913189341,2.007607078,13.62711546,14.52668432,-1624.388416,-1624.093548,-1624.343395,8.023771095,-1.225084439,4.624427767,3.399343328,1.249401617,0.800383148,40.2
00004997_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2COc1ccccc1,-66.7537384,47.90162659,-0.30404,0.05163,-8.273354056,1.404924582,-3.434214737,9.678278638,0.609293827,1.641244266,14.61976887,3.02862882,1.795688446,1.915822185,13.50961456,14.43489943,-1210.817062,-1210.51402,-1210.765547,8.246197079,-1.401795271,4.823996175,3.422200904,1.21387524,0.82380789,32.3
00004998_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2Cc1ccccc1,-68.11160278,47.77209473,-0.30424,0.04432,-8.278796336,1.206009248,-3.536393544,9.484805584,0.659269143,1.516831192,14.21186312,3.02318654,1.79053233,1.90977104,13.50445844,14.42884829,-1135.601297,-1135.307499,-1135.559346,7.994654897,-1.141545441,4.568100169,3.426554728,1.285137898,0.778126613,30.5
00004999_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2c1ccccc1,-57.48929596,45.0550499,-0.30474,0.0434,-8.292402036,1.18097476,-3.555713638,9.473376796,0.667296348,1.498584554,14.15203896,3.00958084,1.768054608,1.891379411,13.48198072,14.41045666,-1096.282012,-1095.987547,-1096.241812,8.012804901,-1.09389828,4.55335159,3.459453311,1.314176708,0.760932677,31.1
00005000_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C,97.72812653,126.9174347,-0.30619,0.05449,-8.331858566,1.482749186,-3.42455469,9.814607752,0.597455096,1.673765957,14.72639581,2.97012431,1.739900888,1.880313252,13.453827,14.3993905,-1019.088914,-1018.792657,-1019.043532,8.06156773,-1.234907755,4.648237742,3.413329988,1.253251474,0.797924456,30.2
00005001_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(C)(C)C,99.39764404,79.51815033,-0.30708,0.0535,-8.356076712,1.4558099,-3.450133406,9.811886612,0.606581639,1.648582707,14.64382898,2.945906164,1.805781752,2.719402302,13.51970787,15.23847955,-1137.041619,-1136.744543,-1136.998334,8.083853866,-1.177845449,4.630849658,3.453004209,1.287370455,0.776777186,39.9
00005002_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(C)C,101.7850723,97.28094482,-0.30567,0.05445,-8.317708638,1.48166073,-3.418023954,9.799369368,0.596104061,1.677559449,14.7388333,2.984274238,1.784802045,2.817046724,13.49872816,15.33612397,-1097.722502,-1097.426495,-1097.678087,8.05476488,-1.208594331,4.631679605,3.423085274,1.264931277,0.790556782,38.5
00005003_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-120.2945404,33.87957001,-0.30461,0.03095,-8.288864554,0.84219283,-3.723335862,9.131057384,0.759125113,1.317305913,13.55769146,3.013118322,1.877927009,2.861096041,13.59185312,15.38017329,-1580.442761,-1580.14923,-1580.417582,7.987389453,-0.685155841,4.336272647,3.651116806,1.537109751,0.650571633,34.4
00005004_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-163.3732452,-66.99295044,-0.31644,-0.00667,-8.610775416,-0.181500038,-4.396137727,8.429275378,1.14636348,0.872323672,12.09875465,2.69120746,1.958780456,2.018788143,13.67270657,14.53786539,-2904.832816,-2904.528738,-2904.847515,8.274388089,0.399980369,3.93720386,4.337184229,2.388899293,0.418602828,56.6
00005005_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-118.3304825,34.90298462,-0.29528,0.03799,-8.034982192,1.033761086,-3.500610553,9.068743278,0.675632437,1.480094716,14.09141743,3.267000684,1.883519529,2.809764551,13.59744564,15.3288418,-1556.41409,-1556.132257,-1556.382553,7.669070496,-0.858165922,4.263618209,3.405452287,1.360007476,0.735290076,50.9
00005006_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-136.4157562,64.47412109,-0.30156,0.04022,-8.205869784,1.094442508,-3.555713638,9.300312292,0.679713706,1.471207643,14.06227991,3.096113092,1.946581208,2.769410066,13.66050732,15.28848731,-1965.157889,-1964.871495,-1965.127137,7.793181692,-0.836804973,4.314993332,3.478188359,1.401832324,0.713352077,48.8
00005007_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(c1ccccc1)c1ccccc1,-120.9127426,34.77013779,-0.30751,0.03858,-8.367777614,1.049815812,-3.658980901,9.417593426,0.710804801,1.406856002,13.85129401,2.934205262,1.878780914,2.244424786,13.59270703,14.76350203,-1481.193801,-1480.896316,-1481.160224,8.094983329,-0.913677178,4.504330253,3.590653076,1.431154998,0.698736336,31.3
00005008_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C1CCCCC1,94.87080383,73.16114044,-0.30421,0.05476,-8.277979994,1.490096264,-3.393941865,9.768076258,0.58961668,1.696017148,14.79934946,3.024002882,1.83168825,1.976765723,13.54561436,14.49584297,-1214.460886,-1214.163112,-1214.416429,8.102847424,-1.20973721,4.656292317,3.446555107,1.27555803,0.783970605,42
00005009_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,132.7666931,56.3897171,-0.30153,0.05549,-8.205053442,1.509960586,-3.347546428,9.715014028,0.576739625,1.733884681,14.92350349,3.096929434,1.933647579,2.020466351,13.64757369,14.5395436,-1738.939862,-1738.650229,-1738.895366,7.881319416,-1.210798454,4.546058935,3.335260481,1.223473192,0.817345248,33.8
00005010_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2COc1ccccc1,-76.6710434,48.0312767,-0.30168,0.05216,-8.209135152,1.419346624,-3.394894264,9.628481776,0.598500747,1.670841692,14.71680819,3.092847724,1.822299875,1.94032652,13.53622599,14.45940377,-1325.356466,-1325.056942,-1325.305246,8.150467374,-1.393767908,4.772117641,3.378349733,1.195826232,0.8362419,33.2
00005011_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2Cc1ccccc1,-79.18836212,50.91928101,-0.30243,0.05135,-8.229543702,1.39730539,-3.416119156,9.626849092,0.606110576,1.649863969,14.64802978,3.072439174,1.81553283,1.91037178,13.52945894,14.42944903,-1250.138659,-1249.842802,-1250.091343,8.05068317,-1.287534602,4.669108886,3.381574284,1.224542511,0.81663151,44.9
00005012_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2c1ccccc1,-68.11923218,48.55717087,-0.30939,0.0422,-8.418935046,1.14832108,-3.635306983,9.567256126,0.690660765,1.447888821,13.98582587,2.88304783,1.797540822,2.651031076,13.51146694,15.17010832,-1210.825043,-1210.524632,-1210.786935,8.174603885,-1.036972031,4.605787958,3.568815927,1.382656696,0.723245331,34.1
00005013_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C,-70.25531769,49.17597961,-0.30434,0.05009,-8.281517476,1.363019026,-3.459249225,9.644536502,0.620372228,1.611935471,14.52367587,3.0204654,1.786444476,2.579219683,13.50037059,15.09829693,-1135.60269,-1135.306613,-1135.556799,8.056669678,-1.248758357,4.652714018,3.40395566,1.245177986,0.80309804,30.6
00005014_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(C)(C)C,-87.40369415,70.82470703,-0.30397,0.04388,-8.271449258,1.194036232,-3.538706513,9.46548549,0.661479213,1.511763303,14.19524734,3.030533618,1.848278191,2.813925702,13.56220431,15.33300295,-1253.553735,-1253.26047,-1253.512769,7.980151221,-1.114742212,4.547446717,3.432704504,1.295612785,0.771835545,35.8
00005015_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(C)C,-80.72290039,64.35548401,-0.30401,0.04419,-8.272537714,1.202471766,-3.535032974,9.47500948,0.659443041,1.516431197,14.21055169,3.029445162,1.829565178,2.781569731,13.54349129,15.30064698,-1214.234509,-1213.940366,-1214.192903,8.00404283,-1.132157508,4.568100169,3.435942661,1.29218948,0.773880313,34.7
00005016_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-128.7359161,23.23085213,-0.3031,0.03326,-8.24777534,0.905051164,-3.671362088,9.152826504,0.736324434,1.358096994,13.69143075,3.054207536,1.910944491,2.911044144,13.62487061,15.43012139,-1696.956261,-1696.666265,-1696.929158,7.891197154,-0.737510574,4.314353864,3.57684329,1.482702662,0.674444058,34.2
00005017_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-159.062851,-63.61294174,-0.31036,-0.00792,-8.445330104,-0.215514288,-4.330422196,8.229815816,1.139305959,0.87772735,12.11647137,2.856652772,1.981698035,2.045989989,13.69562415,14.56506723,-3021.342406,-3021.045414,-3021.357898,8.081568109,0.421559009,3.83000455,4.251563559,2.359761256,0.423771683,67.6
00005018_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-128.5859222,22.75134087,-0.30211,0.03864,-8.220836054,1.051448496,-3.584693779,9.27228455,0.69292683,1.443153817,13.9703015,3.081146822,1.914956922,2.704184118,13.62888304,15.22326136,-1672.926722,-1672.639075,-1672.894353,7.827277576,-0.880805807,4.354041691,3.473235885,1.385306844,0.721861733,48.1
00005019_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-134.1859283,61.20004654,-0.30385,0.04001,-8.26818389,1.088728114,-3.589727888,9.356912004,0.688589692,1.452243639,14.00010376,3.033798986,1.975056656,2.802030913,13.68898277,15.32110816,-2081.662993,-2081.376584,-2081.633005,7.793589863,-0.816015463,4.304802663,3.4887872,1.413727536,0.707349878,66.6
00005020_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-128.6747131,23.10557365,-0.29909,0.03871,-8.138657626,1.053353294,-3.542652166,9.19201092,0.682678931,1.464817435,14.04132871,3.16332525,1.910651983,2.808214339,13.6245781,15.32729158,-1597.700967,-1597.415731,-1597.668365,7.76167089,-0.887146063,4.324408477,3.437262414,1.366056533,0.732034126,46.8
00005021_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C1CCCCC1,-91.41386414,72.73176575,-0.30358,0.05101,-8.260836812,1.388053514,-3.436391649,9.648890326,0.611924645,1.634188146,14.59663439,3.041146064,1.870649625,2.892632099,13.58457574,15.41170934,-1330.973094,-1330.68153,-1330.926865,7.93386463,-1.257955811,4.59591022,3.337954409,1.212158104,0.824974891,36.9
00005022_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,136.5277405,58.81430054,-0.30266,0.04246,-8.235802324,1.155396044,-3.54020314,9.391198368,0.667275771,1.498630765,14.15219047,3.066180552,1.966489848,2.911093791,13.68041596,15.43017104,-1855.441294,-1855.152651,-1855.401994,7.85438013,-1.06940802,4.461894075,3.392486055,1.289694627,0.775377348,58.2
00005023_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2COc1ccccc1,-106.9780197,23.11891365,-0.30031,0.04038,-8.171855534,1.098796332,-3.536529601,9.270651866,0.67455028,1.48246918,14.09920244,3.130127342,1.860916754,2.872142772,13.57484287,15.39122002,-1441.864812,-1441.572261,-1441.827311,7.960722281,-1.020454711,4.490588496,3.470133785,1.340785122,0.745831665,36.3
00005024_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2Cc1ccccc1,-108.1504669,23.41398048,-0.30673,0.04884,-8.346552722,1.329004776,-3.508773973,9.675557498,0.636216301,1.571792485,14.39206145,2.955430154,1.849873116,2.767639273,13.56379923,15.28671652,-1366.648945,-1366.353752,-1366.602786,8.0326148,-1.256051013,4.644332906,3.388281894,1.235963746,0.809085221,42.6
00005025_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2c1ccccc1,-98.04813385,15.04631805,-0.30506,0.04069,-8.301109684,1.107231866,-3.596938909,9.40834155,0.68757971,1.454376831,14.00709772,3.000873192,1.834661908,1.93960534,13.54858802,14.45868259,-1327.332462,-1327.038264,-1327.294086,8.005539457,-1.044264686,4.524902072,3.480637385,1.33868495,0.74700175,31.1
00005026_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C,44.57420731,183.0815125,-0.30907,0.03398,-8.410227398,0.924643372,-3.742792013,9.33487077,0.750331333,1.332744557,13.60830922,2.891755478,1.683727011,1.832384627,13.39765313,14.35146187,-1324.83954,-1324.54053,-1324.810976,8.136480714,-0.77726643,4.456873572,3.679607142,1.518946915,0.658350855,32.2
00005027_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(C)(C)C,100.386055,107.9131241,-0.30897,0.04303,-8.407506258,1.170906542,-3.618299858,9.5784128,0.683416665,1.463236194,14.03614439,2.894476618,1.755606089,1.882158723,13.4695322,14.40123597,-1442.789923,-1442.491572,-1442.753832,8.118548401,-0.982086637,4.550317519,3.568230882,1.399053096,0.714769156,36.2
00005028_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(C)C,98.17686462,128.2420959,-0.30937,0.03426,-8.418390818,0.932262564,-3.743064127,9.350653382,0.7491738,1.334803753,13.61506059,2.883592058,1.734573704,1.865884944,13.44849982,14.38496219,-1403.473228,-1403.174236,-1403.445407,8.135990909,-0.757048359,4.446519634,3.689471275,1.530657616,0.653313967,38.6
00005029_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-100.1279526,9.35264492,-0.30538,0.02962,-8.309817332,0.806001668,-3.751907832,9.115819,0.772109033,1.295153868,13.48506287,2.992165544,1.835675932,1.944451011,13.54960205,14.46352826,-1886.190188,-1885.896218,-1886.166389,7.999335258,-0.647604109,4.323469683,3.675865575,1.562632413,0.639945768,47.5
00005030_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-141.1138916,-79.22615051,-0.32284,-0.01221,-8.784928376,-0.332251194,-4.558589785,8.452677182,1.229240179,0.813510669,11.90592795,2.5170545,1.922696555,1.981540242,13.63662267,14.50061749,-3210.58411,-3210.273842,-3210.604138,8.442826655,0.544989919,3.948918368,4.493908287,2.557056112,0.391074719,45.7
00005031_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-101.2646484,12.63803482,-0.31114,0.03257,-8.466554996,0.886275298,-3.790139849,9.352830294,0.767957913,1.302154692,13.50801605,2.83542788,1.84098022,1.935155063,13.55490633,14.45423231,-1862.167022,-1861.866981,-1862.143509,8.164535667,-0.639821648,4.402178658,3.76235701,1.607764174,0.621981766,51.9
00005032_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-146.0631104,57.93462753,-0.31032,0.03261,-8.444241648,0.887363754,-3.778438947,9.331605402,0.764959525,1.307258707,13.52475028,2.857741228,1.911967223,2.63062959,13.62589334,15.14970684,-2270.900438,-2270.605746,-2270.875369,8.018981889,-0.682162587,4.350572238,3.668409651,1.546604519,0.646577705,66.5
00005033_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(c1ccccc1)c1ccccc1,-100.479805,13.3348074,-0.3058,0.03352,-8.32124612,0.912126128,-3.704559996,9.233372248,0.743161025,1.345603398,13.65046874,2.980736756,1.836536825,2.587909735,13.55046294,15.10698698,-1786.93509,-1786.640211,-1786.907203,8.024070421,-0.758844312,4.391457366,3.632613054,1.502448561,0.665580191,46.9
00005034_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C1CCCCC1,95.11841583,90.54673767,-0.30838,0.03477,-8.391451532,0.946140378,-3.722655577,9.33759191,0.742063086,1.34759432,13.65699626,2.910531344,1.787205796,1.906434244,13.50113191,14.42551149,-1520.210379,-1519.912777,-1520.182763,8.098167063,-0.751470022,4.424818543,3.67334852,1.524750588,0.655844968,34.6
00005035_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,146.1493835,51.07514954,-0.30958,0.04223,-8.424105212,1.149137422,-3.637483895,9.573242634,0.691055768,1.447061216,13.98311245,2.877877664,1.897680384,1.992709543,13.6116065,14.51178679,-2044.678696,-2044.380139,-2044.644076,8.12415395,-0.942058668,4.533106309,3.591047641,1.422382609,0.703045716,33.1
00005036_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2COc1ccccc1,-52.72851563,47.75443649,-0.30808,0.03248,-8.383288112,0.883826272,-3.74973092,9.267114384,0.758622447,1.318178765,13.56055323,2.918694764,1.779870498,1.895041881,13.49379661,14.41411913,-1631.105603,-1630.798403,-1631.057183,8.35934208,-1.317575988,4.838459034,3.520883046,1.281050158,0.78060956,31.9
00005037_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2Cc1ccccc1,-57.0725975,46.35525131,-0.31045,0.03957,-8.44777913,1.076755098,-3.685512016,9.524534228,0.713053179,1.402419945,13.83674977,2.854203746,1.770683441,1.893787104,13.48460956,14.41286435,-1555.887522,-1555.587798,-1555.850476,8.155909654,-1.008073524,4.581991589,3.573918065,1.393814249,0.717455716,30.3
00005038_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2c1ccccc1,-42.34634399,49.28813171,-0.30867,0.03257,-8.399342838,0.886275298,-3.75653377,9.285618136,0.759860343,1.316031306,13.55351248,2.902640038,1.742998293,1.870701926,13.45692441,14.38977917,-1516.56923,-1516.271228,-1516.544273,8.109051623,-0.67911491,4.394083266,3.714968356,1.57040605,0.636777985,35.5
00005039_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C,44.5146637,183.1391602,-0.3101,0.04972,-8.43825514,1.352950808,-3.542652166,9.791205948,0.640900847,1.560303758,14.35439404,2.863727736,1.681002579,1.835930748,13.39492869,14.35500799,-964.482047,-964.181454,-964.439408,8.17955636,-1.160266885,4.669911622,3.509644738,1.318826477,0.758249866,31.9
00005040_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(C)(C)C,100.2273102,107.8926468,-0.30936,0.04997,-8.418118704,1.359753658,-3.529182523,9.777872362,0.636903859,1.570095684,14.38649825,2.883864172,1.75617775,1.88527598,13.47010387,14.40435323,-1082.432561,-1082.133535,-1082.391073,8.136916096,-1.128946563,4.63293133,3.503984767,1.325069202,0.754677566,36.2
00005041_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(C)C,97.95886993,127.9035339,-0.30932,0.04925,-8.417030248,1.34016145,-3.538434399,9.757191698,0.641604592,1.558592336,14.3487829,2.884952628,1.732127587,1.86995417,13.4460537,14.38903142,-1043.116595,-1042.817334,-1043.075176,8.143310775,-1.127068977,4.635189876,3.508120899,1.327552115,0.753266097,33.7
00005042_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-100.2779465,9.307355881,-0.30633,0.02931,-8.335668162,0.797566134,-3.769051014,9.133234296,0.777695233,1.285850752,13.45456129,2.966314714,1.837156055,2.602840683,13.55108217,15.12191793,-1525.832869,-1525.536248,-1525.809273,8.071472679,-0.642080194,4.356776437,3.714696243,1.583621328,0.631464089,48.7
00005043_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-140.132019,-81.340065,-0.31347,-0.01478,-8.529957558,-0.402184492,-4.466071025,8.127773066,1.227014475,0.814986311,11.91076605,2.772025318,1.923432029,1.989768921,13.63735814,14.50884617,-2850.222084,-2849.921154,-2850.244763,8.188726602,0.617127341,3.785799631,4.402926971,2.560326458,0.390575193,63.9
00005044_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-107.2188568,13.41684055,-0.308,0.03589,-8.3811112,0.976617146,-3.702247027,9.357728346,0.732369681,1.365430637,13.71547513,2.920871676,1.841821733,2.602212499,13.55574785,15.12128974,-1501.809377,-1501.512748,-1501.780857,8.071690371,-0.776069128,4.423879749,3.647810621,1.503942589,0.664918998,47.9
00005045_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-145.8614502,57.90241241,-0.30998,0.03526,-8.434989772,0.959473964,-3.737757904,9.394463736,0.743567411,1.344867978,13.64805756,2.866993104,1.911705844,2.616951479,13.62563196,15.13602872,-1910.542934,-1910.247733,-1910.51726,8.032832491,-0.698625484,4.365728988,3.667103504,1.540137758,0.649292568,66.2
00005046_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(c1ccccc1)c1ccccc1,-100.5104752,13.38887787,-0.30581,0.0338,-8.321518234,0.91974532,-3.700886457,9.241263554,0.741054537,1.349428349,13.66300938,2.980464642,1.836538295,2.547868995,13.55046441,15.06694624,-1426.577376,-1426.282085,-1426.548919,8.035281517,-0.77435481,4.404818164,3.630463354,1.496118985,0.668396037,47.3
00005047_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C1CCCCC1,95.11475372,90.87282562,-0.30887,0.04952,-8.404785118,1.347508528,-3.528638295,9.752293646,0.638377425,1.566471433,14.37461563,2.897197758,1.785184742,2.594156942,13.49911086,15.11323419,-1159.859718,-1159.559092,-1159.81811,8.180454336,-1.132211931,4.656333134,3.524121203,1.333606284,0.749846497,40.4
00005048_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,146.0356293,51.24025345,-0.31063,0.04897,-8.452677182,1.332542258,-3.560067462,9.78521944,0.647613496,1.544130885,14.301369,2.849305694,1.897741203,1.997757746,13.61166732,14.51683499,-1684.320229,-1684.020039,-1684.279585,8.168590166,-1.105980142,4.637285154,3.531305012,1.344549092,0.743743762,30.3
00005049_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2COc1ccccc1,-55.54732132,47.92641068,-0.31228,0.04027,-8.497575992,1.095803078,-3.700886457,9.59337907,0.713854861,1.400844982,13.83158604,2.804406884,1.772742196,1.874731334,13.48666831,14.39380858,-1270.744778,-1270.431494,-1270.705887,8.524896238,-1.058278557,4.791587397,3.73330884,1.454381788,0.687577367,32.1
00005050_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2Cc1ccccc1,-57.52200317,36.0293541,-0.31075,0.03845,-8.45594255,1.04627833,-3.70483211,9.50222088,0.722240681,1.384579997,13.778259,2.846040326,1.767972361,1.891043011,13.48189848,14.41012026,-1195.535582,-1195.235671,-1195.501382,8.160998185,-0.93062988,4.545814033,3.615184153,1.43753752,0.695634017,31.3
00005051_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2c1ccccc1,-42.57603836,49.4889183,-0.30994,0.03605,-8.433901316,0.98097097,-3.726465173,9.414872286,0.737479079,1.355970669,13.68445929,2.86808156,1.744712818,1.874588207,13.45863893,14.39366545,-1156.210385,-1155.910897,-1156.176653,8.149487763,-0.917894945,4.533691354,3.615796409,1.441869621,0.693543983,31.3
00005052_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C,-57.14771652,45.24190903,-0.30332,0.04488,-8.253761848,1.221247632,-3.516257108,9.47500948,0.652456553,1.532669103,14.26378994,3.048221028,1.767659873,1.890378799,13.48158599,14.40945604,-1096.282151,-1095.989194,-1096.241008,7.97177011,-1.11955863,4.54566437,3.42610574,1.291142458,0.774507874,30.6
00005053_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(C)(C)C,-81.88741302,66.02759552,-0.30368,0.04529,-8.263557952,1.232404306,-3.515576823,9.495962258,0.650765034,1.536652936,14.2768515,3.038424924,1.829609578,2.83314207,13.54353569,15.35221932,-1214.23476,-1213.940691,-1214.193898,8.002029187,-1.111912227,4.556970707,3.44505848,1.302227806,0.767914796,36.2
00005054_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(C)C,-80.00662994,50.69029617,-0.30447,0.04544,-8.285054958,1.236486016,-3.524284471,9.521540974,0.652235865,1.533187691,14.2654902,3.016927918,1.809707822,1.924401374,13.52363394,14.44347862,-1174.91714,-1174.623675,-1174.876178,7.985593501,-1.114633367,4.550113434,3.435480067,1.296948248,0.771040789,33.9
00005055_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-128.3300323,20.98497391,-0.30583,0.03805,-8.322062462,1.03539377,-3.643334346,9.357456232,0.70926782,1.409904654,13.86128945,2.979920414,1.896259735,2.011471101,13.61018585,14.53054835,-1657.638752,-1657.344065,-1657.605226,8.018845832,-0.912289396,4.465567614,3.553278218,1.41368211,0.707372607,47.1
00005056_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-158.7810516,-63.95145035,-0.30607,-0.02074,-8.328593198,-0.564364436,-4.446478817,7.764228762,1.273222008,0.785408981,11.81379262,2.973389678,1.971180023,2.038937726,13.68510614,14.55801497,-2982.018811,-2981.725667,-2982.04674,7.976858642,0.759987191,3.608435725,4.368422916,2.644237036,0.378180922,35.5
00005057_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-128.4212799,21.77645111,-0.30327,0.04224,-8.252401278,1.149409536,-3.551495871,9.401810814,0.670781574,1.490798254,14.12651048,3.049581598,1.899353884,1.989404417,13.61328,14.50848166,-1633.611728,-1633.319912,-1633.577122,7.940721902,-0.941677708,4.441199805,3.499522097,1.378755229,0.7252919,47.4
00005058_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-134.9483643,60.89907074,-0.29903,0.03551,-8.137024942,0.966276814,-3.585374064,9.103301756,0.706057402,1.41631544,13.88230811,3.164957934,1.960764357,3.038137729,13.67469047,15.55721497,-2042.345849,-2042.061856,-2042.318424,7.72784712,-0.746272645,4.237059883,3.490787238,1.437977734,0.69542106,46.4
00005059_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-127.7326279,19.48769379,-0.30069,0.03817,-8.182195866,1.038659138,-3.571768364,9.220855004,0.69177583,1.445554986,13.97817407,3.11978701,1.894866737,2.784305879,13.60879285,15.30338312,-1558.380578,-1558.093133,-1558.348448,7.821780873,-0.874302282,4.348041577,3.473739295,1.387620665,0.720658048,46
00005060_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C1CCCCC1,-88.50733185,71.10303497,-0.30395,0.04561,-8.27090503,1.241111954,-3.514896538,9.512016984,0.649415245,1.539846821,14.2873231,3.031077846,1.854577935,2.770448225,13.56850405,15.28952547,-1291.654359,-1291.360168,-1291.61339,8.005348977,-1.114823847,4.560086412,3.445262565,1.301492239,0.7683488,39
00005061_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,137.5148163,58.63288879,-0.30442,0.04595,-8.283694388,1.25036383,-3.516665279,9.534058218,0.648566141,1.541862792,14.29393274,3.018288488,1.951989878,2.033194907,13.66591599,14.55227215,-1816.123489,-1815.830399,-1816.082566,7.975389226,-1.113572122,4.544480674,3.430908552,1.295102162,0.772139858,30.6
00005062_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2COc1ccccc1,-96.71398926,15.62605476,-0.30374,0.04408,-8.265190636,1.199478512,-3.532856062,9.464669148,0.659350674,1.516643632,14.21124818,3.03679224,1.842504608,1.949017,13.55643072,14.46809425,-1402.548419,-1402.247293,-1402.508782,8.194060036,-1.078578262,4.636319149,3.557740887,1.365039788,0.732579379,33.1
00005063_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2Cc1ccccc1,-97.72633362,15.17670822,-0.30417,0.04333,-8.276891538,1.179069962,-3.548910788,9.4559615,0.665969705,1.501569805,14.16182652,3.025091338,1.837165199,1.940536471,13.55109131,14.45961372,-1327.332841,-1327.039881,-1327.292412,7.971851744,-1.100129691,4.535990717,3.435861027,1.301274819,0.768477178,30.6
00005064_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2c1ccccc1,-91.87249756,9.754117966,-0.30454,0.04191,-8.286959756,1.140429774,-3.573264991,9.42738953,0.677187606,1.476695661,14.08027315,3.01502312,1.816204239,2.793862545,13.53013035,15.31293979,-1288.012667,-1287.718009,-1287.973396,8.018056701,-1.068618889,4.543337795,3.474718906,1.328722628,0.752602521,35.3
00005065_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2C=CC=CC2=N1,0.437158257,192.9503326,-0.3002,0.00589,-8.16886228,0.160275146,-4.004293567,8.329137426,0.962546669,1.038910665,12.64493352,3.133120596,1.662757399,1.853867475,13.37668351,14.37294472,-862.793838,-862.497351,-862.791383,8.067826352,-0.066803987,4.067315169,4.000511182,1.967402212,0.508284475,29.6
00005066_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CCCC2=N1,2.062171459,191.7961884,-0.3043,0.05667,-8.28042902,1.542070038,-3.369179491,9.822499058,0.57782497,1.730627876,14.9128256,3.021553856,1.651880422,1.823358748,13.36580654,14.34243599,-825.910293,-825.614915,-825.86241,8.037648909,-1.302963466,4.670306188,3.367342721,1.213945783,0.823760018,28.9
00005067_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CCOC2=N1,-35.42578888,119.9996262,-0.30611,0.05427,-8.329681654,1.476762678,-3.426459488,9.806444332,0.598617818,1.670514925,14.71573684,2.972301222,1.632687448,1.803856369,13.34661356,14.32293361,-861.803172,-861.505973,-861.757306,8.087200869,-1.248078072,4.667639471,3.419561398,1.252603187,0.798337423,28.6
00005068_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CCOCC2=N1,2.917094231,191.9919128,-0.30833,0.05415,-8.390090962,1.47349731,-3.458296826,9.863588272,0.606260957,1.649454724,14.64668801,2.911891914,1.662480443,1.822709384,13.37640656,14.34178663,-901.129189,-900.829984,-901.084084,8.141786937,-1.227370197,4.684578567,3.45720837,1.275705973,0.783879688,29.7
00005069_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CC[C@@H](C#N)C2=N1,1.392597318,191.0466156,-0.3128,0.04562,-8.51172592,1.241384068,-3.635170926,9.753109988,0.67744892,1.476126052,14.0784056,2.790256956,1.663696783,1.817498535,13.3776229,14.33657578,-918.141428,-917.8383,-918.102668,8.248537259,-1.054713864,4.651625562,3.596911698,1.390672313,0.719076658,28.8
00005070_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CC[C@@H](C(C)C)C2=N1,98.36418152,127.3624878,-0.30438,0.05677,-8.282605932,1.544791178,-3.368907377,9.82739711,0.577443691,1.731770588,14.91657214,3.019376944,1.731018339,1.875267855,13.44494445,14.3943451,-943.86255,-943.567661,-943.815259,8.024342535,-1.286854317,4.655598426,3.368744109,1.218794646,0.820482764,28.8
00005071_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CC[C@@H](C(F)(F)F)C2=N1,3.765748739,197.0138397,-0.30981,0.05042,-8.430363834,1.371998788,-3.529182523,9.802362622,0.635312616,1.574028242,14.39939169,2.871619042,1.681470746,1.834504579,13.39539686,14.35358182,-1163.015091,-1162.714986,-1162.97312,8.166277197,-1.142089669,4.654183433,3.512093764,1.32513069,0.754642548,29
00005072_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CC[C@@H](C)C2=N1,45.24957275,182.1318359,-0.30383,0.05692,-8.267639662,1.548872888,-3.359383387,9.81651255,0.574820064,1.739674836,14.94248732,3.034343214,1.679484622,1.839979107,13.39341074,14.35905635,-865.229248,-864.934633,-865.18139,8.016886611,-1.302283181,4.659584896,3.357301715,1.209493448,0.826792408,28.8
00005073_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CC[C@@H](CCO)C2=N1,79.63009644,149.5285492,-0.30757,0.05368,-8.369410298,1.460707952,-3.454351173,9.83011825,0.606937868,1.647615106,14.64065657,2.932572578,1.715556618,1.857589582,13.42948273,14.37666683,-979.767761,-979.469743,-979.723295,8.109487005,-1.209982112,4.659734559,3.449752446,1.276981746,0.783096551,28.8
00005074_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CC[C@@H](Cc3ccccc3)C2=N1,-58.16794586,44.7502594,-0.30283,0.04987,-8.240428262,1.357032518,-3.441697872,9.59746078,0.617105113,1.620469477,14.55165581,3.061554614,1.766768569,1.898831987,13.48069468,14.41790923,-1096.278877,-1095.986448,-1096.232751,7.957402491,-1.255153036,4.606277763,3.351124727,1.218992592,0.82034953,29.2
00005075_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CC[C@@H](Cl)C2=N1,0.940531671,192.0537567,-0.30961,0.03283,-8.424921554,0.893350262,-3.765785646,9.318271816,0.760931952,1.314177959,13.54743602,2.877061322,1.656288849,1.814666492,13.37021496,14.33374374,-1285.517427,-1285.217585,-1285.489142,8.159120599,-0.769674449,4.464397524,3.694723075,1.528871312,0.654077287,28.9
00005076_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CC[C@@H](F)C2=N1,0.997373164,191.9904785,-0.30994,0.04898,-8.433901316,1.332814372,-3.550543472,9.766715688,0.645373499,1.549490337,14.31894072,2.86808156,1.653171067,1.817441981,13.36709718,14.33651923,-925.160027,-924.859432,-925.117668,8.179610783,-1.152647693,4.666129238,3.513481545,1.322782968,0.755981914,28.9
00005077_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]N2CC[C@@H](c3ccccc3)C2=N1,-43.55916977,50.17234802,-0.30514,0.04413,-8.303286596,1.200839082,-3.551223757,9.504125678,0.663458723,1.507252773,14.18045893,2.99869628,1.741272341,1.880322308,13.45519846,14.39939955,-1056.960624,-1056.665835,-1056.920183,8.021621395,-1.100456227,4.561038811,3.460582584,1.312818451,0.761719946,28.9
00005078_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]OC(C#N)=N1,29.25169563,102.7292099,-0.33238,-0.01733,-9.044525132,-0.471573562,-4.758049347,8.57295157,1.320375684,0.757360206,11.72183077,2.257457744,1.612425278,1.7210582,13.32635139,14.24013545,-821.251672,-820.927235,-821.268057,8.828384982,0.445858789,4.191263096,4.637121885,2.565205152,0.389832368,27
00005079_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]OC(C(C)C)=N1,3.858953238,191.9996185,-0.3168,0.04637,-8.62057152,1.261792618,-3.679389451,9.882364138,0.684952838,1.459954531,14.025385,2.681411356,1.664645647,1.836413588,13.37857176,14.35549083,-846.987124,-846.675114,-846.949299,8.490228914,-1.029271205,4.759750059,3.730478854,1.461891098,0.684045481,27
00005080_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]OC(C(F)(F)F)=N1,28.963377,103.4319458,-0.32888,0.02387,-8.949285232,0.649536118,-4.149874557,9.59882135,0.897061119,1.114751246,12.89358752,2.352697644,1.613265418,2.429820514,13.32719153,14.94889776,-1066.118999,-1065.766181,-1066.093488,9.600671725,-0.694190025,5.147430875,4.45324085,1.926335151,0.519120465,27
00005081_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]OC(CCO)=N1,-35.87320328,119.9286804,-0.3199,0.04342,-8.70492686,1.181518988,-3.761703936,9.886445848,0.715647297,1.397336375,13.82008257,2.597056016,1.647705008,1.788664605,13.36163112,14.30774185,-882.890884,-882.579455,-882.855755,8.474419091,-0.955909271,4.715164181,3.75925491,1.498568972,0.667303286,27.1
00005082_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]OC(Cc2ccccc2)=N1,8.771006584,48.23766708,-0.31742,0.03859,-8.637442588,1.050087926,-3.793677331,9.687530514,0.742809928,1.346239411,13.652554,2.664540288,1.707466677,1.833995599,13.42139279,14.35307284,-999.401067,-999.09284,-999.357699,8.387288188,-1.180103995,4.783696091,3.603592096,1.357305705,0.7367537,27.1
00005083_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]OC(Cl)=N1,29.44654274,102.5384598,-0.3245,0.03691,-8.8300993,1.004372774,-3.912863263,9.834472074,0.778409802,1.28467036,13.45069121,2.471883576,1.574293205,1.739663911,13.28821932,14.25874116,-1188.629872,-1188.313072,-1188.600457,8.62057152,-0.800423331,4.710497426,3.910074095,1.622830674,0.616207233,26.9
00005084_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]OC(F)=N1,29.34217644,102.6849594,-0.32594,0.03599,-8.869283716,0.979338286,-3.944972715,9.848622002,0.790100875,1.265661173,13.38836692,2.43269916,1.576037192,1.738674823,13.28996331,14.25775207,-828.276047,-827.957005,-828.247035,8.681579479,-0.789457137,4.735518308,3.946061171,1.644107123,0.608232874,26.9
00005085_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]OC(c2ccccc2)=N1,12.72206879,28.99818039,-0.31707,0.00369,-8.627918598,0.100410066,-4.263754266,8.728328664,1.041413605,0.960233278,12.38697865,2.674064278,1.689639788,1.807920323,13.4035659,14.32699757,-960.086959,-959.779006,-960.08848,8.379832264,0.041388539,4.169221862,4.210610402,2.126204906,0.470321556,27
00005086_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]OC=N1,29.34644508,102.4739914,-0.32108,0.04265,-8.737036312,1.16056621,-3.788235051,9.897602522,0.724959644,1.379387126,13.76123344,2.564946564,1.572434546,2.612813288,13.28636066,15.13189053,-729.025461,-728.6863,-728.990122,9.229045635,-0.961623665,5.09533465,4.133710985,1.676785499,0.596379203,27
00005087_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]SC(C#N)=C1C#N,29.63773155,105.5393295,-0.33408,-0.04405,-9.090784512,-1.19866217,-5.144723341,7.892122342,1.676873286,0.596347982,11.19392957,2.211198364,1.660774897,1.711365591,13.37470101,14.23044284,-1220.438364,-1220.114099,-1220.486354,8.823704621,1.305875086,3.758914768,5.064789853,3.412167853,0.293068818,29.6
00005088_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]SC(C(C)C)=C1C(C)C,85.27322388,93.59640503,-0.29576,0.04887,-8.048043664,1.329821118,-3.359111273,9.377864782,0.601609684,1.662207285,14.68849907,3.253939212,1.747997348,1.918391853,13.46192346,14.4374691,-1271.876602,-1271.578798,-1271.838738,8.103663766,-1.03033245,4.566998108,3.536665658,1.369390098,0.730252104,31.4
00005089_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]SC(C(F)(F)F)=C1C(F)(F)F,24.58800507,109.9638519,-0.32463,0.00243,-8.833636782,0.066123702,-4.38375654,8.899760484,1.079653853,0.926222786,12.27547047,2.468346094,1.663267045,1.754121484,13.37719316,14.27319873,-1710.161404,-1709.845888,-1710.164568,8.585632082,0.08609687,4.249767606,4.335864476,2.211852799,0.452109652,30.9
00005090_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]SC(CCO)=C1CCO,85.87117767,139.4282684,-0.30641,0.04196,-8.337845074,1.141790344,-3.598027365,9.479635418,0.682821667,1.464511231,14.04032478,2.964137802,1.717028251,2.847325875,13.43095437,15.36640312,-1343.697065,-1343.403093,-1343.66401,7.999389681,-0.899472827,4.449431254,3.549958427,1.416159068,0.706135365,30.4
00005091_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]SC(Cc2ccccc2)=C1Cc1ccccc1,-97.102211,25.7009964,-0.30055,0.03834,-8.17838627,1.043285076,-3.567550597,9.221671346,0.690081916,1.449103326,13.9898078,3.123596606,1.809778861,3.031921075,13.52370498,15.55099832,-1576.719992,-1576.435116,-1576.687468,7.751874786,-0.885023574,4.31844918,3.433425606,1.364889443,0.732660074,29.9
00005092_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]SC(Cl)=C1Cl,30.48267746,104.3000336,-0.31746,0.03142,-8.638531044,0.854982188,-3.891774428,9.493513232,0.797697745,1.253607655,13.34884777,2.663451832,1.595142329,1.759601781,13.30906844,14.27867903,-1955.180973,-1954.864384,-1955.156862,8.614829915,-0.656094065,4.63546199,3.979367925,1.708068054,0.585456767,29.9
00005093_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]SC(F)=C1F,30.3524971,104.3445892,-0.32275,0.03355,-8.78247935,0.91294247,-3.93476844,9.69542182,0.798438839,1.252444084,13.34503284,2.519503526,1.587330605,1.714474797,13.30125672,14.23355204,-1234.456122,-1234.14009,-1234.427207,8.599673165,-0.786817631,4.693245398,3.906427767,1.62575964,0.615097075,29.5
00005094_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]SC(c2ccccc2)=C1c1ccccc1,-62.61462021,-5.139889717,-0.29445,0.01158,-8.01239673,0.315108012,-3.848644359,8.327504742,0.88934584,1.124421968,12.92529434,3.289586146,1.77216027,2.073430154,13.48608638,14.5925074,-1498.084091,-1497.796181,-1498.081385,7.834434174,-0.073634048,3.954034111,3.880400063,1.904068633,0.525191153,30.5
00005095_LB-C,Cc1cc(C(C)(C)C)cc(C)c1N1[C]SC=C1,30.6474247,105.8049545,-0.30785,0.04718,-8.37702949,1.283833852,-3.546597819,9.660863342,0.650995446,1.536109055,14.27506831,2.924953386,1.583409896,2.76321534,13.29733601,15.28229259,-1035.971497,-1035.670924,-1035.931671,8.179012132,-1.083721216,4.631366674,3.547645458,1.358755329,0.735967675,29.4
00005096_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(C#N)=C2C#N)c(C)c1,-41.21081543,-6.69938612,-0.32652,-0.02176,-8.885066328,-0.592120064,-4.738593196,8.292946264,1.353817133,0.738652197,11.66049394,2.416916548,1.738556088,2.489219338,13.4524822,15.00829658,-1108.669331,-1108.351549,-1108.699303,8.647293115,0.815580081,3.915856517,4.731436598,2.858441337,0.349841008,35.1
00005097_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(C#N)=N2)c(C)c1,1.715803027,24.48458481,-0.32051,0.00573,-8.721525814,0.155921322,-4.282802246,8.877447136,1.033089513,0.967970333,12.41234567,2.580457062,1.705398825,1.809475071,13.41932494,14.32855232,-1032.464195,-1032.151898,-1032.465917,8.498038586,0.046858031,4.225590277,4.272448308,2.159912976,0.462981616,34.6
00005098_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(C(C)C)=C2C(C)C)c(C)c1,-158.5229645,43.73046112,-0.28793,0.0544,-7.834978402,1.48030016,-3.177339121,9.315278562,0.541877724,1.845434783,15.28923618,3.467004474,1.825793432,2.003114462,13.53971955,14.52219171,-1160.106172,-1159.834028,-1160.049636,7.405419242,-1.53842371,4.471921476,2.933497766,0.962160135,1.039328033,36
00005099_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(C(C)C)=N2)c(C)c1,-44.88825607,42.65415955,-0.30432,0.04631,-8.280973248,1.260159934,-3.510406657,9.541133182,0.645780468,1.548513853,14.31573918,3.021009628,1.760381536,2.857053387,13.47430765,15.37613063,-1058.19308,-1057.899081,-1058.147937,8.000124389,-1.22840423,4.614264309,3.385860079,1.242240118,0.804997348,34.9
00005100_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(C(F)(F)F)=C2C(F)(F)F)c(C)c1,-27.01749039,3.37363553,-0.31843,0.02852,-8.664926102,0.776069128,-3.944428487,9.44099523,0.823987075,1.213611269,13.217714,2.637056774,1.746983641,1.800583866,13.46090976,14.31966111,-1598.390416,-1598.07538,-1598.372781,8.57257061,-0.479873039,4.526221825,4.046348786,1.808676102,0.552890592,36.4
00005101_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(C(F)(F)F)=N2)c(C)c1,0.258074045,25.63743401,-0.3172,0.04055,-8.63145608,1.10342227,-3.764016905,9.73487835,0.727683632,1.374223573,13.744304,2.670526796,1.710599083,1.831016837,13.4245252,14.35009408,-1277.329303,-1277.020034,-1277.293086,8.415642467,-0.985515274,4.70057887,3.715063596,1.468084879,0.681159526,34.6
00005102_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(CCO)=C2CCO)c(C)c1,-84.07526398,30.41934586,-0.28308,0.05546,-7.703003112,1.509144244,-3.096929434,9.212147356,0.520561143,1.921003926,15.53700023,3.598979764,1.796898928,1.980036782,13.51082504,14.49911403,-1231.92294,-1231.654146,-1231.876717,7.314261052,-1.257792542,4.286026797,3.028234255,1.069778974,0.934772532,35.7
00005103_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(CCO)=N2)c(C)c1,-20.75462532,29.30036926,-0.31097,0.04358,-8.461929058,1.185872812,-3.638028123,9.64780187,0.68592042,1.457895072,14.01863277,2.840053818,1.743376815,2.693829142,13.45730293,15.21290639,-1094.102892,-1093.801077,-1094.067137,8.212808691,-0.972943607,4.592876149,3.619932542,1.42654746,0.700993152,33.9
00005104_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(Cc3ccccc3)=C2Cc2ccccc2)c(C)c1,-146.0959167,27.77228546,-0.28807,0.04389,-7.838787998,1.194308346,-3.322239826,9.033096344,0.610935445,1.636834151,14.60530969,3.463194878,1.875612134,2.019965047,13.58953825,14.53904229,-1464.948716,-1464.677755,-1464.906809,7.373228155,-1.14034814,4.256788148,3.116440008,1.140789486,0.876585919,34.7
00005105_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(Cc3ccccc3)=N2)c(C)c1,-81.04743958,-24.08158875,-0.30531,0.03989,-8.307912534,1.085462746,-3.611224894,9.39337528,0.694156512,1.440597305,13.96191961,2.994070342,1.789313431,2.860562955,13.50323955,15.3796402,-1210.612968,-1210.319056,-1210.578499,7.997756997,-0.937949747,4.467853372,3.529903625,1.394430229,0.717138785,34.2
00005106_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(Cl)=C2Cl)c(C)c1,1.626866698,25.56122398,-0.30431,0.0462,-8.280701134,1.25716668,-3.511767227,9.537867814,0.64650241,1.546784644,14.31006973,3.021281742,1.688540757,1.819638512,13.40246687,14.33871576,-1843.408714,-1843.113897,-1843.357774,8.022383314,-1.386148716,4.704266015,3.318117299,1.170204063,0.85455181,34.6
00005107_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(Cl)=N2)c(C)c1,2.123399496,24.56463814,-0.31291,0.04427,-8.514719174,1.204648678,-3.655035248,9.719367852,0.687250594,1.455073314,14.00938124,2.787263702,1.688240782,1.815674357,13.4021669,14.3347516,-1399.83837,-1399.533752,-1399.792741,8.289082245,-1.241628971,4.765355608,3.523726637,1.302804076,0.767575124,34.1
00005108_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(F)=C2F)c(C)c1,0.402420551,25.62560272,-0.3046,0.04455,-8.28859244,1.21226787,-3.538162285,9.50086031,0.65881362,1.517879973,14.2153017,3.013390436,1.691012337,1.801773587,13.40493845,14.32085083,-1122.681999,-1122.383377,-1122.642019,8.125922691,-1.087911772,4.606917231,3.519005459,1.344000641,0.744047264,35.4
00005109_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(F)=N2)c(C)c1,2.003940821,24.50169945,-0.31401,0.04288,-8.544651714,1.166824832,-3.688913441,9.711476546,0.700618609,1.427310076,13.91835557,2.757331162,1.689195894,1.823199024,13.40312201,14.34227627,-1039.481487,-1039.175105,-1039.436341,8.337083155,-1.228485864,4.78278451,3.554298645,1.32067824,0.757186701,34.3
00005110_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(c3ccccc3)=C2c2ccccc2)c(C)c1,-142.9623108,12.49854565,-0.27857,0.02069,-7.580279698,0.563003866,-3.508637916,8.143283564,0.755870769,1.322977472,13.57628646,3.721703178,1.843546397,1.97605941,13.55747251,14.49513666,-1386.31454,-1386.051205,-1386.304265,7.165714019,-0.279597135,3.722655577,3.443058442,1.592230491,0.628049774,36.6
00005111_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C(c3ccccc3)=N2)c(C)c1,-68.05005646,-45.75065613,-0.30385,0.02025,-8.26818389,0.55103085,-3.85857652,8.81921474,0.844100818,1.184692608,13.1229001,3.033798986,1.771256512,2.865851648,13.48518263,15.38492889,-1171.29174,-1170.998109,-1171.280382,7.990110593,-0.309067081,4.149588837,3.840521756,1.777237208,0.562671092,35.4
00005112_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C=C2)c(C)c1,-3.654968739,30.28391457,-0.29898,0.05343,-8.135664372,1.453905102,-3.340879635,9.589569474,0.58195922,1.718333461,14.87251663,3.166318504,1.689042424,3.216351148,13.40296854,15.73542839,-924.195278,-923.908867,-924.138798,7.793644285,-1.536899872,4.665272079,3.128372207,1.048889807,0.953388996,34.9
00005113_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1,-20.74624443,29.42904282,-0.28953,0.05664,-7.878516642,1.541253696,-3.168631473,9.419770338,0.532933662,1.876406147,15.39078014,3.423466234,1.707043974,1.873679946,13.42097009,14.39275719,-925.40154,-925.122158,-925.351518,7.602375355,-1.361168651,4.481772003,3.120603352,1.086419085,0.920455111,37.6
00005114_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)N=C2)c(C)c1,1.959167004,24.46534157,-0.30897,0.0465,-8.407506258,1.2653301,-3.571088079,9.672836358,0.659200135,1.51698998,14.21238373,2.894476618,1.68211716,2.605349868,13.39604328,15.12442711,-940.231287,-939.929006,-940.191754,8.225489203,-1.075748276,4.65061874,3.574870464,1.37397834,0.727813511,33.9
00005115_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)N=N2)c(C)c1,2.829748154,23.99024391,-0.31651,0.04088,-8.612680214,1.112402032,-3.750139091,9.725082246,0.723055232,1.383020211,13.77314502,2.689302662,1.676589128,1.780024005,13.39051524,14.29910125,-956.244224,-955.925386,-956.209815,8.676028353,-0.936317063,4.806172708,3.869855645,1.557973842,0.6418593,33.7
00005116_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)[C@@H](C#N)[C@@H]2C#N)c(C)c1,-25.57325935,33.66036987,-0.31327,0.03392,-8.524515278,0.923010688,-3.800752295,9.447525966,0.764523858,1.308003654,13.52719269,2.777467598,1.728513801,1.806473599,13.44243992,14.32555085,-1109.867251,-1109.562656,-1109.83923,8.288456383,-0.762490639,4.525473511,3.762982872,1.564481602,0.639189364,38.5
00005117_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)[C@@H](C(C)C)[C@@H]2C(C)C)c(C)c1,-156.250946,45.1335907,-0.27871,0.0552,-7.584089294,1.50206928,-3.041010007,9.086158574,0.508891727,1.965054542,15.68142636,3.717893582,1.837982511,2.036619818,13.55190863,14.55569706,-1161.310131,-1161.044188,-1161.260798,7.23668135,-1.342419996,4.289550673,2.947130677,1.012411309,0.987740843,42.6
00005118_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)c(C)c1,-27.33191681,3.178913116,-0.30277,0.04633,-8.238795578,1.260704162,-3.489045708,9.49949974,0.640741107,1.56069275,14.35566941,3.063187298,1.758289505,1.832516892,13.47221562,14.35159414,-1599.613055,-1599.318589,-1599.57374,8.012832112,-1.069816191,4.541324152,3.471507961,1.326856124,0.753661216,40.4
00005119_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)[C@@H](C)[C@@H]2C)c(C)c1,-55.36719894,25.14134407,-0.28432,0.05718,-7.736745248,1.555947852,-3.090398698,9.2926931,0.513874934,1.945998789,15.6189494,3.565237628,1.754209657,1.914108408,13.46813577,14.43318565,-1004.045465,-1003.773066,-1003.987885,7.412358149,-1.566832412,4.48959528,2.922762868,0.951371143,1.051114497,39.4
00005120_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)[C@@H](CCO)[C@@H]2CCO)c(C)c1,-84.35475159,56.13994217,-0.28972,0.05204,-7.883686808,1.416081256,-3.233802776,9.299768064,0.562244151,1.778586756,15.07006552,3.418296068,1.812683646,1.960579053,13.52660976,14.4796563,-1233.124969,-1232.84801,-1233.077936,7.536442133,-1.279833776,4.408137954,3.128304178,1.110025041,0.900880577,39.1
00005121_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)c(C)c1,-139.4438324,50.9215126,-0.28004,0.04026,-7.620280456,1.095530964,-3.262374746,8.71581142,0.610562142,1.637834924,14.60859087,3.68170242,1.886616739,2.016865193,13.60054285,14.53594244,-1466.152976,-1465.886733,-1466.118373,7.24484477,-0.941596074,4.093220422,3.151624348,1.213315557,0.824187899,39.2
00005122_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)[C@@H](Cl)[C@@H]2Cl)c(C)c1,-3.376937628,30.53635788,-0.30579,0.02297,-8.320974006,0.625045858,-3.847964074,8.946019864,0.827565093,1.208364162,13.20051062,2.98100887,1.715611536,1.784700123,13.42953765,14.30377737,-1844.629375,-1844.331643,-1844.616248,8.101704545,-0.357204048,4.229454296,3.872250249,1.772607166,0.564140786,39.9
00005123_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)[C@@H](F)[C@@H]2F)c(C)c1,-3.524332047,29.55772591,-0.30913,0.04548,-8.411860082,1.237574472,-3.587142805,9.649434554,0.666753758,1.49980407,14.15603731,2.890122794,1.710746758,2.429915835,13.42467287,14.94899308,-1123.922282,-1123.620533,-1123.884811,8.211012739,-1.019638369,4.615325554,3.595687185,1.400655943,0.713951206,37.3
00005124_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(C)c1,-143.7084503,20.04440308,-0.2823,0.04141,-7.68177822,1.126824074,-3.277477073,8.808602294,0.609736687,1.640052208,14.61586054,3.620204656,1.852100505,2.062225047,13.56602662,14.58130229,-1387.511357,-1387.238929,-1387.477545,7.413147279,-0.920071857,4.166609568,3.246537711,1.264818186,0.790627468,38.9
00005126_LB-C,Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)c3ccccc32)c(C)c1,-68.03340912,-45.75342178,-0.30531,0.0376,-8.307912534,1.02314864,-3.642381947,9.331061174,0.710902329,1.406662995,13.85066121,2.994070342,1.747527188,3.032715504,13.4614533,15.55179275,-1077.849093,-1077.561713,-1077.819665,7.820012132,-0.800777079,4.310394606,3.509617526,1.428803661,0.699886225,35
00005127_LB-C,Cc1cc(C)c(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1,-38.40684891,-9.578551292,-0.3006,0.05312,-8.17974684,1.445469568,-3.367138636,9.625216408,0.588954165,1.697924998,14.80560461,3.122236036,1.693015071,3.115631009,13.40694119,15.63470826,-1036.310497,-1036.022784,-1036.261773,7.829073528,-1.325848254,4.577460891,3.251612637,1.15489624,0.865878652,36.3
00005128_LB-C,Cc1cc(C)c(N2[C]N3C(=C2C#N)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1,-38.25421143,-8.174693108,-0.31597,0.02706,-8.597986058,0.736340484,-3.930822787,9.334326542,0.827663769,1.208220097,13.20003828,2.703996818,1.710935493,1.820806418,13.42486161,14.33988366,-1128.549676,-1128.241844,-1128.523056,8.376539685,-0.724367468,4.550453576,3.826086108,1.608513818,0.621691893,32.4
00005129_LB-C,Cc1cc(C)c(N2[C]N3C(=C2C(C)C)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1,-59.5491066,-1.325984359,-0.29186,0.05329,-7.941919204,1.450095506,-3.245911849,9.39201471,0.560899022,1.782852101,15.08405006,3.360063672,1.764823524,1.93438639,13.47874964,14.45346364,-1154.268219,-1153.989354,-1154.21845,7.588307061,-1.354284167,4.471295614,3.117011447,1.086459183,0.92042114,36.8
00005130_LB-C,Cc1cc(C)c(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1,-36.30118561,-9.855606079,-0.31424,0.04575,-8.550910336,1.24492155,-3.652994393,9.795831886,0.681124798,1.46815973,14.0522869,2.75107254,1.722074983,2.771731468,13.4360011,15.29080871,-1373.414509,-1373.113723,-1373.373323,8.18480816,-1.12072872,4.65276844,3.53203972,1.340632437,0.745916608,36.8
00005131_LB-C,Cc1cc(C)c(N2[C]N3C(=C2CCO)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1,-43.80791855,12.36337757,-0.29404,0.05293,-8.001240056,1.440299402,-3.280470327,9.441539458,0.569901,1.754690726,14.99171903,3.30074282,1.749955807,1.93767607,13.46388192,14.45675332,-1190.174557,-1189.892929,-1190.124371,7.663492159,-1.36563132,4.51456174,3.148930419,1.098197716,0.910582844,36.5
00005132_LB-C,Cc1cc(C)c(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1,-126.7879105,-6.815684795,-0.29377,0.04228,-7.993892978,1.150497992,-3.421697493,9.14439097,0.640174604,1.562073837,14.36019749,3.308089898,1.79376284,1.941917527,13.50768896,14.46099477,-1306.687179,-1306.406919,-1306.646809,7.626266964,-1.098524218,4.362395591,3.263871373,1.220986969,0.81900956,31.8
00005133_LB-C,Cc1cc(C)c(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1,-38.00535202,-8.93847084,-0.30119,0.03934,-8.195801566,1.070496476,-3.562652545,9.266298042,0.684873997,1.460122598,14.02593603,3.10618131,1.696463739,1.83882913,13.41038985,14.35790638,-1495.915941,-1495.624317,-1495.881591,7.935497314,-0.93471159,4.435104452,3.500392862,1.381337274,0.723936159,31.7
00005134_LB-C,Cc1cc(C)c(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1,-37.7675705,-9.04552269,-0.30139,0.0399,-8.201243846,1.08573486,-3.557754493,9.286978706,0.681471199,1.467413445,14.0498401,3.10073903,1.696354232,1.836682962,13.41028035,14.35576021,-1135.55352,-1135.260308,-1135.518201,7.978709017,-0.961079437,4.469894227,3.50881479,1.377189326,0.726116578,32.1
00005135_LB-C,Cc1cc(C)c(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1,-75.65407562,-28.20653152,-0.28458,0.03201,-7.743820212,0.871036914,-3.436391649,8.614857126,0.685373384,1.459058702,14.0224479,3.558162664,1.772520367,1.92691904,13.48644648,14.44599629,-1267.36565,-1267.093907,-1267.342161,7.39450747,-0.639168575,4.016838022,3.377669448,1.420103429,0.704174062,41
00005136_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CC[C@H]3C(C)(C)C)c(C)c1,42.23389053,177.2480316,-0.30396,0.05703,-8.271177144,1.551866142,-3.359655501,9.823043286,0.574530965,1.740550223,14.94535741,3.030805732,1.683925874,2.796495666,13.39785199,15.31557291,-865.235149,-864.939471,-865.17518,8.045812329,-1.631840447,4.838826388,3.206985941,1.062732779,0.940970317,40.1
00005137_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CC[C@H]3C(C)C)c(C)c1,-1.744305611,190.4138641,-0.30424,0.05716,-8.278796336,1.555403624,-3.361696356,9.83419996,0.574576602,1.740411978,14.94490415,3.02318654,1.652364097,1.805897775,13.36629021,14.32497502,-825.917729,-825.620337,-825.867463,8.092452669,-1.367808232,4.730130451,3.362322218,1.195021027,0.836805359,33.7
00005138_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-76.17189026,-38.71537399,-0.30087,0.0337,-8.187093918,0.91702418,-3.635034869,9.104118098,0.725686901,1.378004755,13.75670114,3.114888958,1.774785855,2.76531031,13.48871197,15.28438756,-1308.635494,-1308.345778,-1308.607356,7.883577962,-0.765674373,4.324626168,3.558951795,1.464419974,0.682864218,49.2
00005140_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1,-76.64391327,-23.88142776,-0.29842,0.03465,-8.120425988,0.94287501,-3.588775489,9.063300998,0.710519794,1.407420326,13.85314423,3.181556888,1.783114803,3.068295696,13.49704092,15.58737294,-1284.605967,-1284.318424,-1284.575635,7.82444759,-0.825376185,4.324911887,3.499535703,1.415838109,0.70629544,35.2
00005141_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CC[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-180.3533173,38.5378685,-0.29881,0.03785,-8.131038434,1.02995149,-3.550543472,9.160989924,0.688045673,1.453391889,14.00386846,3.170944442,1.861152609,2.759230973,13.57507872,15.27830822,-1693.342102,-1693.056354,-1693.311008,7.775603127,-0.846111272,4.310857199,3.464745928,1.392352355,0.718209006,42.1
00005142_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-81.12436676,-25.24050331,-0.3061,0.04038,-8.32940954,1.098796332,-3.615306604,9.428205872,0.693156366,1.442675923,13.96873465,2.972573336,1.775884841,2.720853809,13.48981096,15.23993106,-1209.38643,-1209.089195,-1209.349656,8.088180479,-1.000672024,4.544426251,3.543754228,1.381713921,0.723738818,31.4
00005143_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CC[C@H]3C)c(C)c1,24.47441483,71.97917938,-0.30446,0.05733,-8.284782844,1.560029562,-3.362376641,9.844812406,0.574189543,1.741585182,14.94875066,3.017200032,1.594380109,1.77970928,13.30830622,14.29878653,-747.282946,-746.984978,-747.221603,8.108126435,-1.66922891,4.888677673,3.219448763,1.060087311,0.943318527,30.3
00005144_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)c(C)c1,69.58100891,133.456955,-0.3043,0.05796,-8.28042902,1.577172744,-3.351628138,9.857601764,0.569784185,1.755050467,14.99289849,3.021553856,1.718303085,2.811746328,13.4322292,15.33082357,-942.664438,-942.367314,-942.603753,8.085160014,-1.651323809,4.868241911,3.216918102,1.062864404,0.940853787,30.7
00005145_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CC[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1,160.212204,39.18206406,-0.30285,0.0554,-8.24097249,1.50751156,-3.366730465,9.74848405,0.581365983,1.72008688,14.87826546,3.061010386,1.84402009,1.947243791,13.55794621,14.46632104,-1467.129112,-1466.835289,-1467.082006,7.995335182,-1.281820208,4.638577695,3.356757487,1.214577136,0.823331817,35.1
00005147_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)c(C)c1,1.254132748,35.26641083,-0.30508,0.04564,-8.301653912,1.241928296,-3.529862808,9.543582208,0.65279112,1.531883582,14.2612145,3.000328964,1.695811437,1.99095479,13.40973755,14.51003204,-978.333815,-978.031208,-978.28981,8.23436012,-1.197437657,4.715898888,3.518461231,1.312535503,0.761884153,32.3
00005148_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)c(C)c1,22.67954254,12.39518833,-0.30378,0.04462,-8.266279092,1.214172668,-3.526053212,9.48045176,0.655720401,1.525040244,14.23877766,3.035703784,1.66804557,2.807292251,13.38197168,15.3263695,-939.013217,-938.716885,-938.971817,8.063608585,-1.12655196,4.595080272,3.468528312,1.309083622,0.763893141,35.4
00005149_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3C(C)(C)C)c(C)c1,42.69758606,177.4322205,-0.30677,0.05437,-8.347641178,1.479483818,-3.43407868,9.827124996,0.600017624,1.666617713,14.70295928,2.954341698,1.693817521,2.74301251,13.40774364,15.26208976,-940.448971,-940.151437,-940.392347,8.096316688,-1.540818314,4.818567501,3.277749187,1.114816772,0.897008392,42.7
00005150_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3C(C)C)c(C)c1,-4.008122921,190.706543,-0.30789,0.05421,-8.378117946,1.475129994,-3.451493976,9.85324794,0.60451187,1.654227238,14.66233537,2.92386493,1.666827904,2.678918886,13.38075402,15.19799613,-901.13364,-900.833239,-901.076754,8.174331771,-1.5479477,4.861139736,3.313192036,1.129081045,0.885676015,42.4
00005151_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-76.69541931,-26.56443024,-0.30477,0.03509,-8.293218378,0.954848026,-3.669185176,9.248066404,0.727877551,1.373857455,13.74310364,3.008764498,1.783316348,2.716326939,13.49724246,15.23540418,-1383.848061,-1383.552501,-1383.8182,8.042601384,-0.812559615,4.4275805,3.615020884,1.475792026,0.677602252,38.9
00005152_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1,138.7964478,-34.31411362,-0.32347,-0.01183,-8.802071558,-0.321910862,-4.56199121,8.480160696,1.227085461,0.814939164,11.91061148,2.499911318,1.87681417,1.94020176,13.59074028,14.45927901,-2708.245497,-2707.931661,-2708.264126,8.53991693,0.506921171,4.01649788,4.52341905,2.547159306,0.392594212,48.2
00005153_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1,-77.10970306,-22.64953423,-0.3125,0.04197,-8.5035625,1.142062458,-3.680750021,9.645624958,0.7022832,1.423926986,13.90726363,2.798420376,1.788311702,1.909478037,13.50223782,14.42855528,-1359.832384,-1359.528045,-1359.79497,8.281490265,-1.01808732,4.649788792,3.631701472,1.418263944,0.705087374,42.7
00005154_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-178.6292725,37.74057007,-0.30227,0.03654,-8.225189878,0.994304556,-3.615442661,9.219494434,0.708901433,1.410633345,13.86367856,3.076792998,1.865636555,2.617027876,13.57956267,15.13610512,-1768.555739,-1768.267152,-1768.529671,7.852856292,-0.709346775,4.281101533,3.571754758,1.489970742,0.671154119,58.7
00005155_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-72.11104584,-28.38476181,-0.30741,0.04053,-8.365056474,1.102878042,-3.631089216,9.467934516,0.696287499,1.436188358,13.94746426,2.936926402,1.779960955,2.527790736,13.49388707,15.04686798,-1284.599117,-1284.300958,-1284.562476,8.113323813,-0.997052907,4.55518836,3.558135453,1.389660196,0.719600376,38.4
00005156_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3C)c(C)c1,33.96483231,76.21755219,-0.30832,0.05495,-8.389818848,1.49526643,-3.447276209,9.885085278,0.601093108,1.663635778,14.69318259,2.912164028,1.606578536,1.775435682,13.32050465,14.29451293,-822.501642,-822.199863,-822.443699,8.211829081,-1.57671015,4.894269615,3.317559465,1.124396659,0.889365859,31.6
00005157_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)c(C)c1,70.84957123,133.9284515,-0.30809,0.0555,-8.383560226,1.5102327,-3.436663763,9.893792926,0.596872095,1.675400825,14.73175595,2.91842265,1.72749363,2.640036305,13.44141974,15.15911355,-1017.87114,-1017.569904,-1017.813966,8.19705329,-1.555784584,4.876418937,3.320634353,1.130605538,0.884481781,32.3
00005158_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1,170.4133148,46.90060425,-0.30881,0.05319,-8.403152434,1.447374366,-3.477889034,9.8505268,0.613962704,1.628763432,14.5788487,2.898830442,1.854186929,2.591800215,13.56811304,15.11087746,-1542.33973,-1542.037484,-1542.283696,8.224536804,-1.524763588,4.874650196,3.349886608,1.151030314,0.86878685,39.7
00005159_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)c(C)c1,7.194687843,32.27978134,-0.29915,0.05299,-8.14029031,1.441932086,-3.349179112,9.582222396,0.585302671,1.708517746,14.84033443,3.161692566,1.710710826,1.873646463,13.42463694,14.39272371,-1128.763221,-1128.466362,-1128.711434,8.077948993,-1.409196772,4.743572882,3.33437611,1.171908214,0.853309149,32.3
00005160_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)c(C)c1,7.347440243,32.89310074,-0.30916,0.04606,-8.412676424,1.253357084,-3.57965967,9.666033508,0.662834623,1.508671945,14.18511189,2.889306452,1.70449908,1.83913644,13.41842519,14.35821369,-1053.55298,-1053.251451,-1053.509293,8.205026231,-1.188784432,4.696905331,3.508120899,1.310108612,0.763295494,32.6
00005161_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)c(C)c1,25.45671082,13.0710392,-0.30564,0.04276,-8.316892296,1.163559464,-3.576666416,9.48045176,0.674680014,1.482184116,14.09826782,2.98509058,1.677642569,2.662596582,13.39156868,15.18167383,-1014.231288,-1013.933322,-1014.192018,8.108072012,-1.068591678,4.588331845,3.519740167,1.350008158,0.740736265,38.5
00005162_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1,14.12235641,6.447779179,-0.30709,0.03965,-8.356348826,1.07893201,-3.638708408,9.435280836,0.701632474,1.4252476,13.91159345,2.94563405,1.689165982,2.67931635,13.4030921,15.1983936,-1052.345229,-1052.045013,-1052.309798,8.169297662,-0.964127113,4.566712388,3.602585275,1.421002634,0.703728464,38.5
00005163_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)c(C)c1,-2.263483047,36.80984497,-0.30562,0.04897,-8.316348068,1.332542258,-3.491902905,9.648890326,0.631854311,1.582643313,14.42763741,2.985634808,1.702070604,2.656917439,13.41599672,15.17599469,-1016.446647,-1016.148208,-1016.402786,8.120943005,-1.193519215,4.65723111,3.463711895,1.288029282,0.776379865,33.3
00005164_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3C(C)(C)C)c(C)c1,8.780653954,182.3675232,-0.30648,0.05518,-8.339749872,1.501525052,-3.41911241,9.841274924,0.593943862,1.683660803,14.75883745,2.962233004,1.666475005,1.813914347,13.38040112,14.33299159,-901.130255,-900.830974,-901.070734,8.143855003,-1.619649739,4.881752371,3.262102632,1.089907145,0.917509353,35.7
00005165_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3C(C)C)c(C)c1,-35.6276474,107.2944717,-0.30634,0.05531,-8.335940276,1.505062534,-3.415438871,9.84100281,0.592684654,1.687237883,14.77056541,2.9660426,1.637375884,1.802764105,13.351302,14.32184135,-861.812226,-861.512929,-861.752072,8.144290386,-1.636874556,4.890582471,3.253707915,1.082347068,0.923918057,30.5
00005166_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-72.77191162,-66.31948853,-0.30448,0.02741,-8.285327072,0.745864474,-3.769731299,9.031191546,0.786766286,1.271025484,13.40595457,3.016655804,1.76107233,1.870590431,13.47499844,14.38966768,-1344.526704,-1344.230725,-1344.50499,8.054002961,-0.59086834,4.32243565,3.731567311,1.610734748,0.620834685,34.8
00005167_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1,140.8149414,-40.26236343,-0.31751,-0.01508,-8.639891614,-0.410347912,-4.525119763,8.229543702,1.244097462,0.803795547,11.87407556,2.662091262,1.865892706,1.930868756,13.57981882,14.449946,-2668.916454,-2668.607825,-2668.938854,8.398227171,0.60953536,3.894345905,4.503881265,2.60440995,0.38396413,60.7
00005168_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1,-81.35248566,-52.8077774,-0.29854,0.03145,-8.123691356,0.85579853,-3.633946413,8.979489886,0.735318303,1.359955268,13.69752336,3.17829152,1.768553796,1.873373854,13.48247991,14.3924511,-1320.498291,-1320.208393,-1320.472062,7.888530437,-0.713727811,4.301129124,3.587401313,1.496054619,0.668424794,36.9
00005169_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-188.3176727,28.8213768,-0.30495,0.03688,-8.29811643,1.003556432,-3.647279999,9.301672862,0.715067687,1.39846901,13.82379608,3.003866446,1.847100955,1.92276635,13.56102707,14.4418436,-1729.243771,-1728.948473,-1729.21344,8.035471997,-0.825348973,4.430410485,3.605061512,1.466734126,0.681786823,51
00005170_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-80.58105469,-51.76631546,-0.30728,0.03649,-8.361518992,0.992943986,-3.684287503,9.354462978,0.725534669,1.378293888,13.7576491,2.940463884,1.759908685,1.878861981,13.4738348,14.39793923,-1245.278221,-1244.979551,-1245.24505,8.127228838,-0.902629349,4.514929094,3.612299744,1.4450625,0.692011591,31.6
00005171_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3C)c(C)c1,88.04265594,34.54554749,-0.30599,0.05518,-8.326416286,1.501525052,-3.412445617,9.827941338,0.59243257,1.687955812,14.77291924,2.97556659,1.572752493,1.761009128,13.28667861,14.28008637,-783.176547,-782.877071,-783.115875,8.149161226,-1.650970061,4.900065644,3.249095583,1.077191907,0.928339689,30.1
00005172_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)c(C)c1,54.11585236,153.6222229,-0.30633,0.05559,-8.335668162,1.512681726,-3.411493218,9.848349888,0.590874924,1.69240555,14.78750833,2.966314714,1.702251842,1.848858878,13.41617796,14.36793612,-978.545369,-978.246539,-978.485347,8.131582662,-1.633282651,4.882432656,3.249150006,1.08111842,0.924968053,30.4
00005173_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1,178.8044586,44.21417236,-0.30611,0.05473,-8.329681654,1.489279922,-3.420200866,9.818961576,0.595672662,1.678774373,14.7428166,2.972301222,1.835087313,1.937392688,13.54901343,14.45646993,-1503.01587,-1502.717331,-1502.956733,8.123664145,-1.609200562,4.866432353,3.257231791,1.090075663,0.917367513,33.1
00005174_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)c(C)c1,34.55364609,11.89477253,-0.30535,0.04766,-8.30900099,1.296895324,-3.506052833,9.605896314,0.639836516,1.562899232,14.36290367,2.992981886,1.686282897,1.838487292,13.40020901,14.35756454,-1089.44355,-1089.145651,-1089.396697,8.106248849,-1.274935724,4.690592286,3.415656562,1.243628634,0.804098565,30.9
00005175_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)c(C)c1,25.87586403,13.24595642,-0.30579,0.03734,-8.320974006,1.016073676,-3.652450165,9.337047682,0.71437957,1.399816068,13.8282126,2.98100887,1.680786654,1.81859645,13.39471277,14.3376737,-1014.22722,-1013.928816,-1014.191704,8.119990606,-0.966440082,4.543215344,3.576775262,1.407958935,0.710247988,30.1
00005176_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)c(C)c1,21.57835579,-15.95341015,-0.30625,0.03692,-8.33349125,1.004644888,-3.664423181,9.338136138,0.718987015,1.390845703,13.798802,2.968491626,1.652059776,1.798742975,13.36598589,14.31782022,-974.906913,-974.608165,-974.873029,8.129351327,-0.922031078,4.525691202,3.603660125,1.434738443,0.696991152,31
00005177_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)(C)C)c(C)c1,41.63260269,177.2707367,-0.3132,0.04572,-8.52261048,1.244105208,-3.639252636,9.766715688,0.678025253,1.47487132,14.07429179,2.779372396,1.696163337,1.828760274,13.41008945,14.34783752,-957.467012,-957.161818,-957.413999,8.304756012,-1.442557948,4.87365698,3.431099032,1.20776253,0.827977334,40.3
00005178_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)C)c(C)c1,1.269531608,189.7905273,-0.31271,0.04793,-8.509276894,1.304242402,-3.602517246,9.813519296,0.661237326,1.512316322,14.19706049,2.792705982,1.663205417,1.812985758,13.37713153,14.332063,-918.149876,-917.844957,-918.108536,8.297272877,-1.124919276,4.711096076,3.5861768,1.364933323,0.73263652,31
00005179_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-77.35352325,-37.76995468,-0.3154,0.03543,-8.58247556,0.964099902,-3.809187829,9.546575462,0.759953764,1.315869527,13.55298206,2.719507316,1.781864238,2.386847931,13.49579035,14.90592518,-1400.866268,-1400.560134,-1400.838367,8.330334728,-0.759225271,4.544779999,3.785554728,1.576580671,0.634284067,53.3
00005181_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1,-75.57714844,-26.11645508,-0.31222,0.03,-8.495943308,0.816342,-3.839800654,9.312285308,0.79164612,1.263190679,13.38026706,2.806039568,1.789751817,2.426603332,13.50367793,14.94568058,-1376.842091,-1376.539584,-1376.81782,8.23163898,-0.660447889,4.446043435,3.785595545,1.611627714,0.620490695,47.4
00005182_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-178.1249847,37.45088577,-0.30819,0.02733,-8.386281366,0.743687562,-3.821296902,9.129968928,0.799691112,1.250482824,13.33860257,2.91570151,1.868117621,2.786878113,13.58204374,15.30595536,-1785.578535,-1785.281049,-1785.559618,8.09501054,-0.514758054,4.304884297,3.790126243,1.668460282,0.599354992,46.1
00005183_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-77.35283661,-36.83283997,-0.31336,0.03826,-8.526964304,1.041108164,-3.74292807,9.568072468,0.732096803,1.36593958,13.71714377,2.775018572,1.781971016,2.341063809,13.49589713,14.86014105,-1301.613233,-1301.309557,-1301.581002,8.263449106,-0.877050633,4.57024987,3.693199236,1.492229198,0.670138341,51.7
00005184_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C)c(C)c1,23.37413025,71.30612946,-0.31292,0.04785,-8.514991288,1.30206549,-3.606462899,9.817056778,0.662447765,1.509552984,14.1880005,2.786991588,1.602579127,1.773479598,13.31650524,14.29255684,-839.51409,-839.208512,-839.47222,8.315205189,-1.139341318,4.727273254,3.587931936,1.361594188,0.734433217,30.4
00005185_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C2CCCCC2)c(C)c1,69.91576385,134.1342163,-0.3121,0.04642,-8.49267794,1.263153188,-3.614762376,9.755831128,0.669676774,1.493257701,14.13457412,2.809304936,1.729565196,1.857510737,13.44349131,14.37658798,-1034.88516,-1034.581253,-1034.831335,8.26973494,-1.464653605,4.867194272,3.402540667,1.189317946,0.840818053,34.6
00005187_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3COc2ccccc2)c(C)c1,8.185909271,33.13670731,-0.31259,0.0428,-8.506011526,1.16464792,-3.670681803,9.670659446,0.696638372,1.435465,13.94509263,2.79597135,1.71516197,1.832309176,13.42908808,14.35138642,-1145.780008,-1145.46902,-1145.738066,8.462418863,-1.141300539,4.801859701,3.660559162,1.395260817,0.716711878,33.2
00005188_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3Cc2ccccc2)c(C)c1,0.941762447,34.62917328,-0.31299,0.03507,-8.516896086,0.954303798,-3.781296144,9.471199884,0.754825191,1.324810051,13.58229483,2.78508679,1.708987263,1.83896021,13.42291338,14.35803746,-1070.564716,-1070.259929,-1070.532062,8.293680972,-0.888561056,4.591121014,3.702559958,1.492985069,0.669799063,30.6
00005189_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3c2ccccc2)c(C)c1,22.98727989,11.44533253,-0.31242,0.03438,-8.501385588,0.935527932,-3.782928828,9.43691352,0.75822198,1.318874981,13.56283587,2.800597288,1.680685909,1.816957797,13.39461202,14.33603504,-1031.244527,-1030.940207,-1031.21401,8.280973248,-0.830410294,4.555691771,3.725281477,1.523119076,0.656547486,35.4
00005190_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)(C)C)c(C)c1,101.6179581,109.3656998,-0.30382,0.05694,-8.267367548,1.549417116,-3.358975216,9.816784664,0.574664459,1.740145895,14.94403176,3.034615328,1.753753622,2.845676937,13.46767974,15.36475418,-983.187641,-982.894142,-983.13863,7.986518689,-1.333657925,4.660088307,3.326430382,1.187224185,0.8423009,40.2
00005191_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)C)c(C)c1,99.03418732,126.7878189,-0.30427,0.05656,-8.279612678,1.539076784,-3.370267947,9.818689462,0.578422715,1.728839435,14.90696194,3.022370198,1.734908706,2.833128577,13.44883482,15.35220582,-943.872036,-943.576667,-943.812617,8.037404007,-1.616874177,4.827139092,3.210264915,1.067485381,0.936780979,35.8
00005192_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-107.4458313,10.964468,-0.30548,0.04017,-8.312538472,1.093081938,-3.609728267,9.40562041,0.692678292,1.443671632,13.97199923,2.989444404,1.837102419,2.715289367,13.55102853,15.23436661,-1426.59287,-1426.300294,-1426.556435,7.961402566,-0.991447359,4.476424963,3.484977604,1.356558973,0.737159254,47.2
00005193_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1,-140.7349243,-80.69927979,-0.32028,-0.0099,-8.715267192,-0.26939286,-4.492330026,8.445874332,1.194727051,0.837011265,11.98297796,2.586715684,1.920050545,2.003263655,13.63397666,14.5223409,-2750.985798,-2750.671864,-2751.003195,8.542583648,0.473396726,4.034593461,4.507990187,2.518466324,0.397067052,40.3
00005194_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1,-107.5458221,12.07444191,-0.31276,0.04335,-8.510637464,1.17961419,-3.665511637,9.690251654,0.693272788,1.442433653,13.96794034,2.791345412,1.841048579,1.943519667,13.55497469,14.46259691,-1402.570521,-1402.267639,-1402.534778,8.241843255,-0.97261707,4.607230163,3.634613092,1.433660992,0.697514967,36.5
00005195_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-144.243103,59.45907974,-0.30369,0.03878,-8.263830066,1.055258092,-3.604285987,9.319088158,0.69700368,1.434712655,13.94262596,3.03815281,1.911105363,2.862558274,13.62503148,15.38163552,-1811.306425,-1811.018183,-1811.275995,7.843468359,-0.828042902,4.33575563,3.507712728,1.418904758,0.704768939,59.5
00005196_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-107.4594193,11.41354752,-0.30394,0.04386,-8.270632916,1.193492004,-3.538570456,9.46412492,0.661523436,1.511662241,14.19491599,3.03134996,1.834151463,2.77926778,13.54807758,15.29834503,-1327.338965,-1327.048107,-1327.302906,7.914653381,-0.981215873,4.447934627,3.466718754,1.350979716,0.740203563,45.4
00005197_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C)c(C)c1,48.4425087,179.6314545,-0.30359,0.05696,-8.261108926,1.549961344,-3.355573791,9.81107027,0.573835227,1.742660529,14.95227634,3.04087395,1.68393171,2.723183843,13.39785783,15.24226109,-865.2359,-864.938313,-865.175566,8.097758892,-1.641772608,4.86976575,3.227993142,1.069860468,0.934701328,32.3
00005198_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C2CCCCC2)c(C)c1,94.07848358,89.62236786,-0.303,0.05793,-8.2450542,1.576356402,-3.334348899,9.821410602,0.566002331,1.766777177,15.03134616,3.056928676,1.783316308,2.857250569,13.49724242,15.37632781,-1060.60686,-1060.313675,-1060.556932,7.977974309,-1.358610779,4.668292544,3.309681765,1.173233391,0.852345328,34.5
00005199_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1,145.1315002,51.90896988,-0.30561,0.05591,-8.316075954,1.521389374,-3.39734329,9.837465328,0.586631873,1.704646551,14.82764217,2.985906922,1.896616973,2.790241868,13.61054309,15.30931911,-1585.079791,-1584.782315,-1585.031933,8.094738426,-1.302283181,4.698510804,3.396227623,1.227448712,0.814697992,30.2
00005200_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3COc2ccccc2)c(C)c1,-53.43981171,47.20583725,-0.29806,0.05614,-8.110629884,1.527647996,-3.291490944,9.63827788,0.562025331,1.779279233,15.07233591,3.191352992,1.772457981,1.970835545,13.4863841,14.48991279,-1171.499364,-1171.205355,-1171.444588,8.000396503,-1.490531646,4.745464074,3.254932428,1.116285462,0.895828204,43.2
00005201_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3Cc2ccccc2)c(C)c1,-55.91708755,44.92498779,-0.30527,0.04498,-8.306824078,1.223968772,-3.541427653,9.53079285,0.657957319,1.519855424,14.22177849,2.995158798,1.768913728,2.788427321,13.48283984,15.30750457,-1096.287694,-1095.990473,-1096.245353,8.087799519,-1.152157887,4.619978703,3.467820816,1.301497473,0.76834571,30.3
00005202_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3c2ccccc2)c(C)c1,-42.59981155,52.33324814,-0.30435,0.04399,-8.28178959,1.197029486,-3.542380052,9.478819076,0.661920875,1.51075459,14.19194013,3.020193286,1.745154636,2.751695238,13.45908075,15.27077248,-1056.967713,-1056.671307,-1056.92711,8.065622228,-1.104864474,4.585243351,3.480378877,1.320871784,0.757075753,31.2
00005203_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)(C)C)c(C)c1,39.95724106,177.1085358,-0.3099,0.05036,-8.43281286,1.370366104,-3.531223378,9.803178964,0.63599464,1.572340296,14.39385752,2.869170016,1.712433744,1.847147688,13.42635986,14.36622493,-1202.340027,-1202.038121,-1202.284359,8.215284928,-1.514804215,4.865044572,3.350240357,1.153546518,0.866891785,36.2
00005204_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)C)c(C)c1,3.729586601,197.0226135,-0.31023,0.05008,-8.441792622,1.362746912,-3.539522855,9.804539534,0.638899053,1.565192491,14.37042244,2.860190254,1.686402789,1.828289139,13.4003289,14.34736638,-1163.022648,-1162.720215,-1162.967038,8.229625336,-1.513225954,4.871425645,3.358199691,1.157515888,0.863919027,39.6
00005205_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-80.01734924,-37.79790878,-0.30633,0.0291,-8.335668162,0.79185174,-3.771908211,9.127519902,0.779362396,1.283100142,13.44554303,2.966314714,1.796119267,1.887584927,13.51004538,14.40666217,-1645.740248,-1645.439827,-1645.71675,8.174875999,-0.639413477,4.407144738,3.767731261,1.610543753,0.62090831,47.3
00005206_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1,139.5374298,-33.34842682,-0.32244,-0.01131,-8.774043816,-0.307760934,-4.540902375,8.466282882,1.217759592,0.821180146,11.93107341,2.52793906,1.894172389,1.955043227,13.6080985,14.47412047,-2970.130211,-2969.817238,-2970.149138,8.516433492,0.515030168,4.000701662,4.51573183,2.548532193,0.392382722,58
00005207_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1,-88.75557709,-26.28928566,-0.30899,0.03512,-8.408050486,0.955664368,-3.726193059,9.363714854,0.741399911,1.348799731,13.66094837,2.89393239,1.803751538,1.91427202,13.51767765,14.43334927,-1621.717419,-1621.417175,-1621.689668,8.170059582,-0.755143561,4.462601572,3.70745801,1.540048409,0.649330238,47.7
00005208_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-181.4369965,33.58972168,-0.31008,0.03659,-8.437710912,0.995665126,-3.721022893,9.433376038,0.733884206,1.362612782,13.7062364,2.864271964,1.878872334,1.962285883,13.59279845,14.48136313,-2030.446755,-2030.146986,-2030.416748,8.157134167,-0.81653248,4.486833323,3.670300843,1.50118216,0.666141676,68.2
00005209_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-88.59518433,-26.60375977,-0.31184,0.03465,-8.485602976,0.94287501,-3.771363983,9.428477986,0.754267354,1.325789847,13.58550723,2.8163799,1.796084142,2.060029443,13.51001026,14.57910669,-1546.491683,-1546.182362,-1546.462347,8.417057459,-0.79827363,4.607665545,3.809391914,1.574709212,0.63503788,31.3
00005210_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C)c(C)c1,14.67231274,103.8904266,-0.30993,0.05105,-8.433629202,1.38914197,-3.522243616,9.822771172,0.631502041,1.583526156,14.43053194,2.868353674,1.628729514,1.794688359,13.34265563,14.31376561,-1084.388552,-1084.0859,-1084.331839,8.235584633,-1.543240128,4.88941238,3.346172252,1.145011698,0.873353523,32.2
00005211_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)c(C)c1,76.4437561,135.7604523,-0.30915,0.05194,-8.41240431,1.413360116,-3.499522097,9.825764426,0.623190949,1.604644615,14.49977177,2.889578566,1.744355733,1.873047877,13.45828185,14.39212512,-1279.758221,-1279.457129,-1279.701708,8.193134849,-1.537797848,4.865466349,3.3276685,1.137956452,0.87876825,31.1
00005212_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1,169.7323914,48.56113434,-0.31123,0.0498,-8.469004022,1.35512772,-3.556938151,9.824131742,0.643914869,1.553000323,14.3304487,2.832978854,1.866731107,1.966917457,13.58065722,14.4859947,-1804.227722,-1803.924959,-1804.172944,8.238605098,-1.490586069,4.864595584,3.374009514,1.170080843,0.854641802,38.4
00005213_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)c(C)c1,4.310065746,33.01679611,-0.30709,0.04713,-8.356348826,1.282473282,-3.536937772,9.638822108,0.64893452,1.540987524,14.29106305,2.94563405,1.729604503,1.858078614,13.44353062,14.37715586,-1390.653818,-1390.348332,-1390.60714,8.31270174,-1.270173729,4.791437735,3.521264006,1.293901839,0.772856155,33.9
00005214_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)c(C)c1,4.212627411,33.03935623,-0.31018,0.03846,-8.440432052,1.046550444,-3.696940804,9.486982496,0.720322364,1.388267324,13.79034842,2.861550824,1.724305857,1.855542203,13.43823197,14.37461945,-1315.437815,-1315.135792,-1315.401642,8.218468662,-0.984317972,4.601393317,3.617075345,1.421660044,0.703403042,30.7
00005215_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)c(C)c1,24.57127571,45.90267181,-0.31091,0.0352,-8.460296374,0.95784128,-3.751227547,9.418137654,0.747053644,1.338591958,13.62748075,2.841686502,1.698423497,1.834542342,13.41234961,14.35361959,-1276.118282,-1275.815569,-1276.085966,8.237244528,-0.879363602,4.558304065,3.678940463,1.484609488,0.673577805,31.1
00005216_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(C)(C)C)c(C)c1,74.98984528,146.7086334,-0.30367,0.05689,-8.263285838,1.548056546,-3.357614646,9.811342384,0.574517516,1.740590969,14.945491,3.038697038,1.706913951,2.824601029,13.42084007,15.34367827,-904.553484,-904.258971,-904.504004,8.014111048,-1.346420072,4.68026556,3.333845488,1.187381955,0.842188982,39.9
00005218_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-71.98184204,-11.22141266,-0.29984,0.03507,-8.159066176,0.954303798,-3.602381189,9.113369974,0.711984165,1.404525618,13.84365352,3.1429167,1.794348988,2.750306756,13.5082751,15.269384,-1347.954324,-1347.667049,-1347.924849,7.817154935,-0.802056015,4.309605475,3.50754946,1.427381611,0.700583496,47.4
00005220_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1,-84.21240234,-8.705631256,-0.29697,0.03824,-8.080969458,1.040563936,-3.520202761,9.121533394,0.679262299,1.472185343,14.06548544,3.221013418,1.802178187,2.878805888,13.5161043,15.39788313,-1323.925149,-1323.640594,-1323.893198,7.743139927,-0.869431441,4.306285684,3.436854243,1.371479734,0.729139466,49.8
00005221_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-175.1892853,48.67651367,-0.29813,0.03661,-8.112534682,0.996209354,-3.558162664,9.108744036,0.694965271,1.438920822,13.95642303,3.189448194,1.877466704,3.01536699,13.59139282,15.53444424,-1732.664633,-1732.379901,-1732.633549,7.747956345,-0.845839158,4.296897751,3.451058594,1.385860929,0.721573124,45.7
00005222_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-90.20649719,-6.292137146,-0.30556,0.04068,-8.314715384,1.106959752,-3.603877816,9.421675136,0.689258286,1.450834934,13.99548512,2.987267492,1.7964198,2.793437249,13.51034591,15.3125145,-1248.705529,-1248.40927,-1248.668798,8.061622153,-0.999501933,4.530562043,3.53106011,1.376030764,0.726727938,31.5
00005223_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C)c(C)c1,-31.97867584,102.8554611,-0.30348,0.05755,-8.258115672,1.56601607,-3.346049801,9.824131742,0.569823856,1.75492828,14.99249788,3.043867204,1.626116016,1.790761268,13.34004213,14.30983851,-786.601844,-786.305158,-786.540654,8.07324142,-1.665065566,4.869153493,3.204087927,1.054205773,0.948581411,30.3
00005224_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3C2CCCCC2)c(C)c1,84.09666443,114.0656433,-0.30331,0.05705,-8.253489734,1.55241037,-3.350539682,9.805900104,0.572416404,1.746979982,14.96643827,3.048493142,1.738286349,2.83862679,13.45221246,15.35770404,-981.97164,-981.67599,-981.922191,8.04505041,-1.345576519,4.695313464,3.349736946,1.194886954,0.836899254,34.5
00005225_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1,164.2663269,46.91500854,-0.30589,0.05612,-8.323695146,1.527103768,-3.398295689,9.850798914,0.586166345,1.706000367,14.83208085,2.97828773,1.865408287,2.757444657,13.5793344,15.2765219,-1506.442928,-1506.144236,-1506.383644,8.127827489,-1.613200638,4.870514063,3.257313426,1.089216725,0.918090934,32.6
00005226_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3COc2ccccc2)c(C)c1,-20.5786438,39.98861694,-0.29863,0.05543,-8.126140382,1.508327902,-3.30890624,9.634468284,0.568213013,1.759903376,15.00880944,3.175842494,1.726337336,1.905994913,13.44026345,14.42507216,-1092.864288,-1092.569038,-1092.810281,8.03416585,-1.46960608,4.751885965,3.282279885,1.13358794,0.882154763,43.8
00005227_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3Cc2ccccc2)c(C)c1,-22.06424904,41.32948685,-0.30508,0.04467,-8.301653912,1.215533238,-3.543060337,9.51718715,0.659505606,1.516287339,14.21008003,3.000328964,1.72223148,2.753691565,13.43615759,15.27276881,-1017.652463,-1017.354548,-1017.610049,8.106684231,-1.15414432,4.630414275,3.476269956,1.304899744,0.766342399,30.2
00005228_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](C)C[C@H]3c2ccccc2)c(C)c1,0.511351228,35.62467194,-0.30348,0.04535,-8.258115672,1.23403699,-3.512039341,9.492152662,0.649716707,1.539132348,14.2849806,3.043867204,1.694958929,2.835543684,13.40888504,15.35462093,-978.331527,-978.03628,-978.289728,8.034084216,-1.137409309,4.585746762,3.448337454,1.296520699,0.771295052,35.2
00005229_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)(C)C)c(C)c1,98.06343842,126.1421356,-0.30432,0.05621,-8.280973248,1.529552794,-3.375710227,9.810526042,0.580775154,1.721836745,14.88400264,3.021009628,1.742927893,2.811363725,13.45685401,15.33044097,-1019.09341,-1018.798691,-1019.034601,8.019716597,-1.600275223,4.80999591,3.209720687,1.070926783,0.933770652,39.8
00005230_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)C)c(C)c1,75.47562408,147.8796997,-0.3092,0.05022,-8.41376488,1.366556508,-3.523604186,9.780321388,0.634733051,1.575465464,14.40410382,2.888217996,1.720898158,2.725729384,13.43482427,15.24480663,-979.779567,-979.47763,-979.724894,8.216128482,-1.487728872,4.851928677,3.364199805,1.166323856,0.857394792,39.8
00005231_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-91.45519257,2.188649893,-0.30677,0.04213,-8.347641178,1.146416282,-3.600612448,9.49405746,0.682764458,1.464633942,14.0407271,2.954341698,1.82064292,2.57819484,13.53456903,15.09727209,-1462.492514,-1462.197722,-1462.456065,8.021703029,-0.991828319,4.506765674,3.514937355,1.370693032,0.729557951,53.2
00005232_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1,-135.6356354,-76.75682831,-0.31514,-0.00652,-8.575400596,-0.177418328,-4.376409462,8.397982268,1.140331044,0.876938329,12.11388445,2.72658228,1.908486575,1.983847116,13.62241269,14.50292436,-2786.888717,-2786.583749,-2786.901954,8.298606235,0.360197302,3.969204467,4.329401769,2.361143125,0.423523669,44.6
00005233_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1,-102.2070923,3.03822422,-0.30649,0.04218,-8.340021986,1.147776852,-3.596122567,9.487798838,0.681512,1.467325594,14.04955207,2.96196089,1.828632327,2.080702945,13.54255844,14.59978019,-1438.473259,-1438.16769,-1438.436379,8.314960287,-1.003556432,4.659258359,3.655701927,1.434150626,0.697276829,40.5
00005234_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-149.2730103,58.79772568,-0.30185,0.03916,-8.21376109,1.065598424,-3.574081333,9.279359514,0.688304907,1.452844502,14.00207377,3.088221786,1.900234583,2.753390524,13.6141607,15.27246777,-1847.208498,-1846.921004,-1847.178688,7.823114232,-0.811171834,4.317143033,3.505971199,1.423607459,0.702440826,48.8
00005235_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-103.0401611,2.780684948,-0.3059,0.04267,-8.32396726,1.161110438,-3.581428411,9.485077698,0.676147833,1.478966509,14.08771844,2.978015616,1.82072514,1.950911562,13.53465126,14.46998881,-1363.246125,-1362.94539,-1363.207403,8.183420379,-1.053679831,4.618550105,3.564870274,1.375788915,0.726855689,31.4
00005236_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C)c(C)c1,-4.22508812,189.6693726,-0.30479,0.05687,-8.293762606,1.547512318,-3.373125144,9.841274924,0.578074148,1.72988189,14.91037978,3.00822027,1.665709611,2.735398992,13.37963573,15.25447624,-901.142219,-900.843449,-901.081921,8.129949978,-1.640792997,4.885371488,3.24457849,1.077429793,0.928134721,30.2
00005237_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C2CCCCC2)c(C)c1,85.0005722,110.1976624,-0.3036,0.05725,-8.26138104,1.55785265,-3.351764195,9.81923369,0.572057025,1.748077476,14.97003656,3.040601836,1.772948953,2.814910847,13.48687507,15.33398809,-1096.511767,-1096.218212,-1096.452171,7.988042527,-1.621690594,4.804866561,3.183175966,1.054411096,0.948396696,41.8
00005238_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1,149.022522,47.89291382,-0.30457,0.05562,-8.287776098,1.513498068,-3.387139015,9.801274166,0.585266288,1.708623954,14.84068265,3.014206778,1.888421114,2.834521029,13.60234723,15.35359828,-1620.976428,-1620.683341,-1620.917863,7.975307592,-1.593635641,4.784471616,3.190835975,1.064008216,0.939842366,48
00005239_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3COc2ccccc2)c(C)c1,-36.62016678,49.38774872,-0.30732,0.04867,-8.362607448,1.324378838,-3.519114305,9.686986286,0.639216632,1.564414864,14.36787288,2.939375428,1.760590805,1.849070542,13.47451692,14.36814779,-1207.406902,-1207.099351,-1207.35842,8.368893281,-1.319263095,4.844078188,3.524815093,1.28242371,0.779773481,30.1
00005240_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3Cc2ccccc2)c(C)c1,-37.07481766,49.72619629,-0.30787,0.05249,-8.377573718,1.428326386,-3.474623666,9.805900104,0.615599256,1.624433412,14.56465212,2.924409158,1.747223245,2.69723052,13.46114936,15.21630777,-1132.187581,-1131.889181,-1132.142306,8.11988176,-1.231996135,4.675938947,3.443942812,1.268273841,0.788473252,45.9
00005241_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3c2ccccc2)c(C)c1,-20.4163723,40.40654755,-0.30398,0.04595,-8.271721372,1.25036383,-3.510678771,9.522085202,0.647172608,1.545182826,14.30481794,3.030261504,1.728773849,2.771642356,13.44269996,15.2907196,-1092.871139,-1092.57606,-1092.829147,8.029512701,-1.142661109,4.586086905,3.443425796,1.29273403,0.773554325,34.6
00005242_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)(C)C)c(C)c1,-70.78164673,48.99839401,-0.30312,0.0514,-8.248319568,1.39866596,-3.424826804,9.646985528,0.607932841,1.644918538,14.63181549,3.053663308,1.786117189,2.9137329,13.5000433,15.43281015,-1135.603231,-1135.309598,-1135.555174,7.990165016,-1.30769825,4.648931633,3.341233383,1.200688825,0.832855257,36.5
00005243_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)C)c(C)c1,-55.96552658,44.92652893,-0.30397,0.04426,-8.271449258,1.204376564,-3.533536347,9.475825822,0.658828019,1.517846799,14.21519293,3.030533618,1.767458392,2.810977,13.48138451,15.33005425,-1096.285712,-1095.990879,-1096.243903,8.022818696,-1.137681423,4.580250059,3.442568637,1.293737096,0.77295457,34.6
00005244_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-129.7440033,6.683867455,-0.30098,0.03538,-8.190087172,0.962739332,-3.61367392,9.152826504,0.713366477,1.401804026,13.8347304,3.111895704,1.860352599,2.79036173,13.57427871,15.30943898,-1579.00518,-1578.717186,-1578.976098,7.836719932,-0.791361935,4.314040933,3.522678998,1.438241723,0.695293416,48.9
00005245_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1,-157.0187836,-65.01702881,-0.3201,-0.00662,-8.71036914,-0.180139468,-4.445254304,8.530229672,1.158250515,0.863371081,12.06940232,2.591613736,1.939924745,2.001273277,13.65385086,14.52035052,-2903.407094,-2903.097756,-2903.421087,8.417520053,0.38076912,4.018375466,4.399144587,2.407997119,0.415282889,45.3
00005247_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-140.8663635,50.50925446,-0.30099,0.03732,-8.190359286,1.015529448,-3.587414919,9.205888734,0.698984431,1.430647029,13.92929624,3.11162359,1.930353122,2.891566193,13.64427924,15.41064344,-1963.715352,-1963.429571,-1963.688307,7.776501103,-0.735932313,4.256216708,3.520284395,1.455800194,0.68690745,46.9
00005248_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-128.6913452,6.483334541,-0.30004,0.03955,-8.164508456,1.07621087,-3.544148793,9.240719326,0.679654377,1.471336071,14.06270098,3.13747442,1.859821247,2.790335133,13.57374736,15.30941238,-1479.750572,-1479.463413,-1479.716712,7.813998413,-0.921378004,4.367688208,3.446310204,1.35964994,0.735483429,45.9
00005249_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C)c(C)c1,-22.09049225,41.3629837,-0.30427,0.04236,-8.279612678,1.152674904,-3.563468887,9.432287582,0.673129948,1.485597249,14.10945825,3.022370198,1.721791045,2.677165818,13.43571716,15.19624306,-1017.652185,-1017.354818,-1017.612363,8.091772384,-1.083612371,4.587692377,3.504080006,1.338208372,0.747267781,31.9
00005250_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)c(C)c1,-76.84971619,23.98151398,-0.30348,0.04256,-8.258115672,1.158117184,-3.549999244,9.416232856,0.669189836,1.494344276,14.13813661,3.043867204,1.817125202,1.913967146,13.53105132,14.43304439,-1213.023193,-1212.72823,-1212.983746,8.026356178,-1.073408096,4.549882137,3.476474041,1.32815218,0.752925768,34.2
00005251_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1,140.8587952,60.96688461,-0.30636,0.04602,-8.336484504,1.252268628,-3.542107938,9.588753132,0.654231498,1.528510938,14.25015681,2.965498372,1.921582079,2.745735728,13.63550819,15.26481297,-1737.49914,-1737.202299,-1737.460163,8.077459187,-1.060618738,4.569038963,3.508420225,1.347002354,0.7423892,33.9
00005252_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)c(C)c1,-76.16345215,-8.985246658,-0.29908,0.0408,-8.138385512,1.11022512,-3.514080196,9.248610632,0.667600795,1.497901152,14.14979833,3.163597364,1.803175891,1.933555657,13.51710201,14.4526329,-1323.917953,-1323.622982,-1323.880168,8.026573869,-1.028182749,4.527378309,3.49919556,1.352258275,0.739503701,35
00005253_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)c(C)c1,-76.07302094,-9.025179863,-0.3056,0.04512,-8.31580384,1.227778368,-3.544012736,9.543582208,0.658035211,1.519675517,14.22118864,2.986179036,1.797560148,2.824197869,13.51148626,15.34327511,-1248.704723,-1248.408561,-1248.662359,8.058982647,-1.15278375,4.605883198,3.453099449,1.294420124,0.772546704,30.3
00005254_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)c(C)c1,-70.76341248,-28.90191078,-0.30549,0.04347,-8.312810586,1.182879558,-3.564965514,9.495690144,0.669197232,1.49432776,14.13808246,2.98917229,1.775086273,2.788575898,13.48901239,15.30765314,-1209.385312,-1209.08949,-1209.345223,8.049730771,-1.090877815,4.570304293,3.479426478,1.324464176,0.755022309,31.1
00005255_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)(C)C)c(C)c1,41.53788757,176.9562836,-0.30934,0.0433,-8.417574476,1.17825362,-3.619660428,9.595828096,0.682689471,1.464794819,14.04125456,2.8844084,1.681064916,1.865142075,13.39499103,14.38421932,-1324.841138,-1324.53363,-1324.804277,8.367723191,-1.003039415,4.685381303,3.682341888,1.447015824,0.691077446,36.1
00005256_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)C)c(C)c1,-1.278280735,191.2904053,-0.30938,0.03412,-8.418662932,0.928452968,-3.745104982,9.3471159,0.750274816,1.33284495,13.60863838,2.883319944,1.655957228,1.846817302,13.36988334,14.36589455,-1285.525244,-1285.217755,-1285.49704,8.367206175,-0.767470326,4.56733825,3.799867925,1.580679539,0.632639302,34
00005257_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-78.49378967,-38.66253662,-0.30672,0.02832,-8.346280608,0.770626848,-3.78782688,9.116907456,0.786869481,1.270858795,13.40540805,2.955702268,1.774430016,1.929756965,13.48835613,14.44883421,-1768.237326,-1767.933304,-1768.217273,8.272864251,-0.545670204,4.409267227,3.863597023,1.6927282,0.590762297,40.2
00005259_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1,-75.97115326,-25.63595772,-0.31425,0.02685,-8.55118245,0.73062609,-3.91027818,9.28180854,0.823668975,1.214079965,13.21925068,2.750800426,1.782607695,1.894335789,13.49653381,14.41341304,-1744.220914,-1743.91619,-1744.20358,8.291966654,-0.471682408,4.381824531,3.910142123,1.744617033,0.573191698,40.6
00005260_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-181.1428528,37.90122604,-0.29861,0.03236,-8.125596154,0.880560904,-3.622517625,9.006157058,0.728536814,1.372614232,13.73902756,3.176386722,1.86031751,2.455667761,13.57424362,14.97474501,-2152.946716,-2152.661641,-2152.920124,7.757289855,-0.723605549,4.240447702,3.516842153,1.458357655,0.68570285,58.2
00005261_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-75.3775177,-42.14450455,-0.30391,0.03483,-8.269816574,0.947773062,-3.661021756,9.217589636,0.72703824,1.37544347,13.74830361,3.032166302,1.773546336,2.443621063,13.48747245,14.96269831,-1668.986158,-1668.693777,-1668.953949,7.956096343,-0.876451983,4.416274163,3.53982218,1.418655252,0.70489289,53.6
00005262_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C)c(C)c1,24.70564651,70.74337769,-0.31108,0.04457,-8.464922312,1.212812098,-3.626055107,9.67773441,0.679305459,1.472091805,14.06517876,2.837060564,1.590567817,1.801391961,13.30449393,14.32046921,-1206.888212,-1206.579939,-1206.84873,8.388539912,-1.074360495,4.731450204,3.657089709,1.413341001,0.707543331,30
00005263_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)c(C)c1,69.41724396,134.1943207,-0.30864,0.04273,-8.398526496,1.162743122,-3.617891687,9.561269618,0.684487562,1.460946927,14.02863871,2.90345638,1.7158831,1.890318035,13.42980921,14.40939528,-1402.270314,-1401.963493,-1402.234581,8.349028959,-0.972344956,4.660686958,3.688342002,1.459427209,0.685200326,31.1
00005264_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1,169.7259674,46.95626831,-0.30974,0.03302,-8.428459036,0.898520428,-3.764969304,9.326979464,0.759891984,1.315976509,13.55333282,2.87352384,1.847250679,1.978312337,13.56117679,14.49738958,-1926.727137,-1926.419989,-1926.702025,8.357927087,-0.683332677,4.520629882,3.837297205,1.628628114,0.614013716,55.9
00005265_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)c(C)c1,9.375148773,32.4623642,-0.30666,0.03068,-8.344647924,0.834845752,-3.754901086,9.179493676,0.767977116,1.302122132,13.5079093,2.957334952,1.709843489,1.840837716,13.4237696,14.35991496,-1513.1558,-1512.85075,-1513.108676,8.30083757,-1.282310014,4.791573792,3.509263778,1.285061318,0.778172984,33.9
00005266_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)c(C)c1,1.716822147,33.5157814,-0.30993,0.03423,-8.433629202,0.931446222,-3.75109149,9.365075424,0.75123193,1.331146827,13.60307084,2.868353674,1.699962392,1.868736211,13.41388851,14.38781346,-1437.941023,-1437.633591,-1437.900802,8.365655125,-1.094469719,4.730062422,3.635592703,1.397183919,0.715725386,32.3
00005267_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)c(C)c1,22.76830673,10.70756245,-0.30906,0.03251,-8.409955284,0.884642614,-3.762656335,9.294597898,0.761602753,1.313020464,13.54364101,2.892027592,1.666023033,1.852934719,13.37994915,14.37201197,-1398.62044,-1398.31313,-1398.595052,8.362335334,-0.690843023,4.526589179,3.835746155,1.625169414,0.615320465,35.4
00005268_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)(C)C)c(C)c1,41.31394196,176.9990387,-0.30977,0.05013,-8.429275378,1.364107482,-3.532583948,9.79338286,0.637121489,1.569559364,14.38473985,2.872707498,1.682105196,2.539275902,13.39603131,15.05835315,-964.48376,-964.179347,-964.439881,8.283503908,-1.194009021,4.738756464,3.544747444,1.325794492,0.754264711,36.1
00005269_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)C)c(C)c1,-1.234517455,191.3075714,-0.3099,0.04928,-8.43281286,1.340977792,-3.545917534,9.773790652,0.643226953,1.554661221,14.33589419,2.869170016,1.653037527,1.812002484,13.36696364,14.33107973,-925.167808,-924.865325,-925.124168,8.230985906,-1.187505496,4.709245701,3.521740205,1.316840834,0.759393219,33.7
00005270_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-78.87117767,-38.60331726,-0.30837,0.02812,-8.391179418,0.765184568,-3.812997425,9.156363986,0.793925918,1.259563364,13.3683744,2.910803458,1.776642813,2.672338059,13.49056893,15.1914153,-1407.883604,-1407.582723,-1407.857122,8.187393243,-0.720612295,4.454002769,3.733390474,1.564682956,0.639107109,34.6
00005271_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1,139.3277588,-33.8278923,-0.31651,-0.00864,-8.612680214,-0.235106496,-4.423893355,8.377573718,1.168048953,0.856128502,12.04565651,2.689302662,1.868598373,1.969616075,13.58252449,14.48869332,-2732.273402,-2731.961287,-2732.288621,8.493086111,0.414130297,4.039477907,4.453608204,2.455097724,0.407315762,67.8
00005272_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1,-76.14427185,-25.75460243,-0.31465,0.03883,-8.56206701,1.056618662,-3.752724174,9.618685672,0.73206149,1.366005471,13.7173598,2.739915866,1.779723304,1.896849561,13.49364942,14.41592681,-1383.863602,-1383.558128,-1383.832582,8.312375204,-0.844097628,4.578236416,3.734138788,1.522834474,0.656670188,40.5
00005273_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-181.0516052,38.00430679,-0.30148,0.03165,-8.203692872,0.86124081,-3.671226031,9.064933682,0.743408669,1.34515515,13.6489991,3.098290004,1.860106555,2.605019866,13.57403267,15.12409711,-1792.593222,-1792.304201,-1792.570332,7.864666039,-0.622868946,4.243767493,3.620898547,1.544724859,0.647364477,50.6
00005274_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-80.86183929,-25.62880707,-0.31109,0.03578,-8.465194426,0.973623892,-3.745785267,9.438818318,0.743255501,1.345432357,13.64990796,2.83678845,1.774626789,1.893250139,13.4885529,14.41232739,-1308.634947,-1308.332749,-1308.604847,8.223230657,-0.81906314,4.521146899,3.702083759,1.515702151,0.65976023,31.5
00005275_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C)c(C)c1,25.01886177,70.65154266,-0.31052,0.04975,-8.449683928,1.35376715,-3.547958389,9.803451078,0.642019256,1.557585681,14.34548245,2.852298948,1.591171815,1.773674902,13.30509793,14.29275215,-846.533266,-846.229507,-846.477553,8.265707653,-1.516028728,4.89086819,3.374839462,1.164368058,0.858834965,32
00005276_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)c(C)c1,69.01560974,134.5735321,-0.30902,0.05137,-8.408866828,1.397849618,-3.505508605,9.806716446,0.626539507,1.596068545,14.47165392,2.893116048,1.719891096,2.631598071,13.43381721,15.15067532,-1041.901156,-1041.597746,-1041.844488,8.256210874,-1.542015615,4.899113245,3.357097629,1.150218818,0.869399791,37
00005277_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1,169.9807281,47.09215927,-0.31214,0.04785,-8.493766396,1.30206549,-3.595850453,9.795831886,0.659981747,1.51519342,14.20649346,2.80821648,1.844842216,1.951286251,13.55876833,14.4703635,-1566.37201,-1566.067962,-1566.330689,8.273571747,-1.124402259,4.698987003,3.574584744,1.359618156,0.735500622,39.1
00005278_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)c(C)c1,9.401952744,32.49713135,-0.30242,0.04786,-8.229271588,1.302337604,-3.463466992,9.531609192,0.629253852,1.589183755,14.44908117,3.072711288,1.703826632,1.828486295,13.41775275,14.34756354,-1152.79396,-1152.494524,-1152.744081,8.14807277,-1.357277421,4.752675095,3.395397675,1.212866979,0.824492725,40.5
00005279_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)c(C)c1,1.804709554,33.56007385,-0.31099,0.0427,-8.462473286,1.16192678,-3.650273253,9.624400066,0.692224696,1.44461763,13.97510081,2.83950959,1.697696666,1.836562065,13.41162278,14.35563931,-1077.583462,-1077.280054,-1077.542506,8.256156451,-1.114470098,4.685313275,3.570843176,1.360733023,0.734898017,31.9
00005280_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)c(C)c1,22.76652908,10.71332741,-0.30951,0.03939,-8.422200414,1.071857046,-3.675171684,9.49405746,0.711333746,1.40580987,13.84786412,2.879782462,1.670324172,1.81318815,13.38425029,14.3322654,-1038.262898,-1037.960976,-1038.226732,8.215720311,-0.984127492,4.599923902,3.615796409,1.421108691,0.703675944,35.4
00005281_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)(C)C)c(C)c1,-57.96029282,35.383255,-0.3037,0.0453,-8.26410218,1.23267642,-3.51571288,9.4967786,0.650759461,1.536666094,14.27689464,3.037880696,1.767557002,2.856986775,13.48148312,15.37606402,-1096.285934,-1095.991222,-1096.244903,8.019526117,-1.116510953,4.568018535,3.451507582,1.303946612,0.766902564,36.2
00005282_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)C)c(C)c1,-42.59726334,52.23758316,-0.305,0.04521,-8.299477,1.230227394,-3.534624803,9.529704394,0.655506823,1.525537134,14.24040678,3.002505876,1.745151417,2.827495394,13.45907753,15.34657264,-1056.967722,-1056.671712,-1056.926715,8.054846514,-1.11585788,4.585352197,3.469494317,1.312591738,0.761851512,39.8
00005283_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(C)c1,-130.9609985,2.965028048,-0.30387,0.03191,-8.268728118,0.868315774,-3.700206172,9.137043892,0.749231692,1.334700614,13.61472243,3.033254758,1.841193299,2.885426718,13.55511941,15.40450396,-1539.686424,-1539.394532,-1539.660854,7.942789969,-0.695795498,4.319292733,3.623497235,1.519893768,0.65794072,33.9
00005285_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c(C)c1,-128.2489777,3.079978704,-0.31362,0.04211,-8.534039268,1.145872054,-3.694083607,9.679911322,0.704874933,1.418691391,13.890098,2.767943608,1.847326538,1.912849398,13.56125265,14.43192664,-1515.666758,-1515.349121,-1515.633208,8.643347462,-0.91294247,4.778144966,3.865202496,1.563346282,0.639653551,36.3
00005286_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c(C)c1,-148.4888,30.0464859,-0.30421,0.04146,-8.277979994,1.128184644,-3.574897675,9.406164638,0.679336046,1.472025525,14.06496145,3.024002882,1.915087506,2.702126273,13.62901362,15.22120352,-1924.400528,-1924.109624,-1924.366444,7.915905106,-0.927473358,4.421689232,3.494215874,1.380642548,0.724300436,48.9
00005287_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c(C)c1,-130.053894,5.392273426,-0.29916,0.03859,-8.140562424,1.050087926,-3.545237249,9.19065035,0.68377681,1.462465509,14.03361759,3.161420452,1.839896252,2.709446184,13.55382237,15.22852343,-1440.431839,-1440.146251,-1440.399474,7.771249303,-0.880696961,4.325973132,3.445276171,1.371937311,0.728896278,45.9
00005288_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C)c(C)c1,0.370715559,35.82515717,-0.30498,0.04515,-8.298932772,1.22859471,-3.535169031,9.527527482,0.655858516,1.52471909,14.23772471,3.003050104,1.692692916,2.651443748,13.40661903,15.17052099,-978.333913,-978.035179,-978.292719,8.128970368,-1.120946412,4.62495839,3.504011978,1.327374098,0.753367119,32.2
00005289_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)c(C)c1,-70.35281372,26.8337574,-0.30282,0.04588,-8.240156148,1.248459032,-3.495848558,9.48861518,0.643980018,1.552843214,14.3299336,3.061826728,1.795888293,1.973181424,13.50981441,14.49225867,-1173.703616,-1173.405836,-1173.662071,8.103010692,-1.130497613,4.616754153,3.48625654,1.316291084,0.75971038,35.2
00005290_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c(C)c1,149.5964966,64.26305389,-0.30264,0.04365,-8.235258096,1.18777761,-3.523740243,9.423035706,0.658850592,1.517794797,14.21502244,3.06672478,1.906140863,1.989033328,13.62006698,14.50811057,-1698.173342,-1697.877371,-1698.134539,8.053785269,-1.055883954,4.554834612,3.498950658,1.343918797,0.744092576,57.6
00005291_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)c(C)c1,-64.30322266,-33.92762375,-0.30668,0.04328,-8.345192152,1.177709392,-3.58374138,9.522901544,0.674332409,1.482948152,14.10077282,2.956790724,1.782824931,1.86217909,13.49675105,14.38125634,-1284.600284,-1284.293948,-1284.561284,8.33583143,-1.0612446,4.698538015,3.637293415,1.407874465,0.710290601,30.7
00005292_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)c(C)c1,-80.41706848,-25.54912758,-0.30488,0.04404,-8.296211632,1.198390056,-3.548910788,9.494601688,0.663259408,1.507705716,14.18194397,3.005771244,1.772506991,2.595583169,13.48643311,15.11466042,-1209.38925,-1209.092554,-1209.350227,8.073513534,-1.061870462,4.567691998,3.505821536,1.345404271,0.743271017,31.2
00005293_LB-C,Cc1cc(C)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)c(C)c1,-64.63783264,-52.99935532,-0.30461,0.04194,-8.288864554,1.141246116,-3.573809219,9.43011067,0.677198433,1.476672053,14.08019574,3.013118322,1.752028334,2.81043692,13.46595445,15.32951417,-1170.063861,-1169.768566,-1170.024409,8.035390363,-1.073544153,4.554467258,3.480923105,1.33021328,0.751759146,35.3
00005294_LB-C,Cc1cc(C)c(N2[C]N3C=CC=CC3=N2)c(C)c1,126.7681046,-1.88784337,-0.30023,0.00587,-8.169678622,0.159730918,-4.004973852,8.32940954,0.962842293,1.038591686,12.6438877,3.132304254,1.56833445,1.798112493,13.28226056,14.31718974,-744.84506,-744.547988,-744.842193,8.083745021,-0.078015084,4.080880052,4.002864968,1.963170658,0.509380066,29.6
00005295_LB-C,Cc1cc(C)c(N2[C]N3CCCC3=N2)c(C)c1,91.08124542,37.2314415,-0.30449,0.05715,-8.285599186,1.55513151,-3.365233838,9.840730696,0.575404364,1.737908264,14.93669537,3.01638369,1.559987622,1.756552523,13.27391374,14.27562977,-707.961514,-707.663142,-707.900115,8.119119841,-1.670752749,4.894936295,3.224183546,1.061848297,0.941754112,28.9
00005296_LB-C,Cc1cc(C)c(N2[C]N3CCOC3=N2)c(C)c1,121.1050568,18.55373383,-0.30644,0.05475,-8.338661416,1.48982415,-3.424418633,9.828485566,0.596564084,1.676265848,14.73459205,2.96332146,1.536633361,1.736487317,13.25055948,14.25556456,-743.854406,-743.554042,-743.793837,8.17332495,-1.648167287,4.910746118,3.262578832,1.08378853,0.922689226,28.5
00005297_LB-C,Cc1cc(C)c(N2[C]N3CCOCC3=N2)c(C)c1,87.99303436,34.69945908,-0.30873,0.05461,-8.400975522,1.486014554,-3.457480484,9.886990076,0.604540472,1.654148971,14.66207876,2.901007354,1.566293976,1.757551988,13.28022009,14.27662923,-783.180424,-782.877989,-783.132167,8.229679759,-1.31314053,4.771410144,3.458269615,1.253259347,0.797919443,29.6
00005298_LB-C,Cc1cc(C)c(N2[C]N3CC[C@@H](C#N)C3=N2)c(C)c1,94.1436615,37.98133087,-0.31362,0.04566,-8.534039268,1.242472524,-3.645783372,9.776511792,0.679779081,1.471066157,14.06181603,2.767943608,1.571649151,1.753867933,13.28557527,14.27294518,-800.192657,-799.886083,-800.13898,8.342307744,-1.460626318,4.901467031,3.440840713,1.207738901,0.827993533,28.7
00005299_LB-C,Cc1cc(C)c(N2[C]N3CC[C@@H](C(C)C)C3=N2)c(C)c1,-2.102750063,190.3424835,-0.3042,0.05691,-8.27770788,1.548600774,-3.364553553,9.826308654,0.576015929,1.736063102,14.93064575,3.024274996,1.6561577,1.811156238,13.37008381,14.33023348,-825.915443,-825.618193,-825.854993,8.08858865,-1.64492913,4.86675889,3.22182976,1.06643736,0.937701583,28.9
00005300_LB-C,Cc1cc(C)c(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)c(C)c1,44.98394775,51.83731842,-0.3117,0.0511,-8.48179338,1.39050254,-3.54564542,9.87229592,0.636711133,1.570570935,14.38805643,2.820189496,1.592652879,1.777703445,13.30657899,14.29678069,-1045.065332,-1044.760402,-1045.020268,8.297572202,-1.22625453,4.761913366,3.535658836,1.312590386,0.761852297,28.5
00005301_LB-C,Cc1cc(C)c(N2[C]N3CC[C@@H](C)C3=N2)c(C)c1,24.5983696,71.76307678,-0.30443,0.05696,-8.283966502,1.549961344,-3.367002579,9.833927846,0.576407848,1.734882695,14.92677562,3.018016374,1.594468978,1.77773833,13.30839509,14.29681558,-747.280425,-746.982331,-747.219182,8.111555072,-1.66650777,4.889031421,3.222523651,1.062036402,0.941587311,28.8
00005302_LB-C,Cc1cc(C)c(N2[C]N3CC[C@@H](CCO)C3=N2)c(C)c1,-33.37051773,104.7134705,-0.30227,0.05861,-8.225189878,1.594860154,-3.315164862,9.820050032,0.559585645,1.787036549,15.09776936,3.076792998,1.635777046,2.660586466,13.34970316,15.17966371,-861.818883,-861.521854,-861.756743,8.082574931,-1.690916396,4.886745663,3.195829267,1.045002688,0.956935338,28.8
00005303_LB-C,Cc1cc(C)c(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)c(C)c1,1.171885729,35.44525146,-0.30456,0.04107,-8.287503984,1.117572198,-3.584965893,9.405076182,0.683247015,1.463599515,14.03733559,3.014478892,1.696535395,1.83807023,13.41046151,14.35714748,-978.330171,-978.032948,-978.291283,8.087853942,-1.058196923,4.573025433,3.514828509,1.350749043,0.740329971,28.9
00005304_LB-C,Cc1cc(C)c(N2[C]N3CC[C@@H](Cl)C3=N2)c(C)c1,92.1726532,38.10630035,-0.31137,0.03398,-8.472813618,0.924643372,-3.774085123,9.39745699,0.757849625,1.319522985,13.56496044,2.829169258,1.560166095,1.779500539,13.27409221,14.29857778,-1167.568625,-1167.259792,-1167.538867,8.403778296,-0.809756841,4.606767569,3.797010727,1.564794647,0.639061491,28.5
00005305_LB-C,Cc1cc(C)c(N2[C]N3CC[C@@H](F)C3=N2)c(C)c1,92.11119843,38.44957733,-0.31096,0.04833,-8.461656944,1.315126962,-3.573264991,9.776783906,0.652986852,1.531424402,14.25970902,2.840325932,1.5556671,1.752872684,13.26959321,14.27194993,-807.211238,-806.906788,-807.166906,8.28451073,-1.206335785,4.745423257,3.539087473,1.319707375,0.757743739,28.7
00005306_LB-C,Cc1cc(C)c(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)c(C)c1,22.33161354,12.7707119,-0.30552,0.04414,-8.313626928,1.201111196,-3.556257866,9.514738124,0.664598954,1.504666828,14.17198055,2.988355948,1.663939748,1.822392891,13.37786586,14.34147014,-939.011859,-938.713973,-938.97115,8.1058951,-1.107748883,4.606821991,3.499073109,1.328845856,0.75253273,28.9
00005307_LB-C,Cc1cc(C)c(N2[C]OC(C#N)=N2)c(C)c1,114.5085068,-100.5988083,-0.33462,-0.01769,-9.105478668,-0.481369666,-4.793424167,8.624109002,1.332132701,0.750675964,11.69991555,2.196504208,1.505542875,2.264635566,13.21946899,14.78371281,-703.302856,-702.945931,-703.319034,9.712428945,0.440226029,4.636101458,5.076327487,2.779177828,0.359818645,27.1
00005308_LB-C,Cc1cc(C)c(N2[C]OC(C(C)C)=N2)c(C)c1,88.37091064,33.48253632,-0.31844,0.04639,-8.665198216,1.262336846,-3.701430685,9.927535062,0.690029752,1.449212874,13.99016697,2.63678466,1.577602899,1.758203012,13.29152901,14.27728026,-729.038338,-728.722963,-728.986787,8.581795275,-1.402774881,4.992285078,3.589510197,1.290449489,0.774923783,27.1
00005309_LB-C,Cc1cc(C)c(N2[C]OC(C(F)(F)F)=N2)c(C)c1,115.3346939,-99.67623901,-0.33112,0.02351,-9.010238768,0.639740014,-4.185249377,9.649978782,0.907582946,1.101827667,12.85121575,2.291744108,1.507667776,2.358132345,13.22159389,14.87720959,-948.170205,-947.816168,-948.146948,9.633842422,-0.63285553,5.133348976,4.500493446,1.972829176,0.506886259,26.9
00005310_LB-C,Cc1cc(C)c(N2[C]OC(CCO)=N2)c(C)c1,118.3188934,20.61158562,-0.31807,0.04683,-8.655129998,1.274309862,-3.690410068,9.92943986,0.685795305,1.458161048,14.01950481,2.646852878,1.553884443,1.744187418,13.26781056,14.26326466,-764.942321,-764.627095,-764.890146,8.577740776,-1.419754795,4.998747786,3.578992991,1.28123996,0.780493921,27
00005311_LB-C,Cc1cc(C)c(N2[C]OC(Cc3ccccc3)=N2)c(C)c1,43.02695847,-24.57898521,-0.31839,0.03848,-8.663837646,1.047094672,-3.808371487,9.710932318,0.746771417,1.339097851,13.62913939,2.63814523,1.62360739,1.771860808,13.33753351,14.29093805,-881.452293,-881.140446,-881.408764,8.485793456,-1.184485031,4.835139243,3.650654213,1.378168809,0.725600517,27
00005312_LB-C,Cc1cc(C)c(N2[C]OC(Cl)=N2)c(C)c1,114.2502518,-100.8625412,-0.32681,0.03671,-8.892957634,0.998930494,-3.94701357,9.891888128,0.787459175,1.269907104,13.4022878,2.409025242,1.463876956,1.638222983,13.17780307,14.15730023,-1070.681091,-1070.3596,-1070.636659,8.748220197,-1.209056925,4.978638561,3.769581636,1.427071431,0.700735771,26.8
00005313_LB-C,Cc1cc(C)c(N2[C]OC(F)=N2)c(C)c1,114.4057159,-100.6664581,-0.32802,0.03596,-8.925883428,0.978521944,-3.973680742,9.904405372,0.797127038,1.254505182,13.35179044,2.376099448,1.467719868,1.650127692,13.18164598,14.16920494,-710.327263,-710.002912,-710.282591,8.826044801,-1.215587661,5.020816231,3.80522857,1.441973158,0.693494185,26.9
00005314_LB-C,Cc1cc(C)c(N2[C]OC(c3ccccc3)=N2)c(C)c1,68.14506531,-52.59211349,-0.31749,0.00359,-8.639347386,0.097688926,-4.27082923,8.737036312,1.043831207,0.958009297,12.37968701,2.66263549,1.60143906,1.734663028,13.31536517,14.25374027,-842.138173,-841.826734,-842.139431,8.474691205,0.034231941,4.220229632,4.254461573,2.144485591,0.466312296,27.1
00005315_LB-C,Cc1cc(C)c(N2[C]OC=N2)c(C)c1,114.0810089,-100.9090729,-0.32335,0.0426,-8.79880619,1.15920564,-3.819800275,9.95801183,0.732619844,1.364964393,13.71394648,2.503176686,1.462107272,2.542727601,13.17603339,15.06180485,-611.076693,-610.736407,-611.027888,9.25965846,-1.328052377,5.293855419,3.965803042,1.485457433,0.673193306,26.8
00005316_LB-C,Cc1cc(C)c(N2[C]SC(C#N)=C2C#N)c(C)c1,88.01409912,-43.64683533,-0.33584,-0.04436,-9.138676576,-1.207097704,-5.17288714,7.931578872,1.686849604,0.592821078,11.18236612,2.1633063,1.566426038,1.612930702,13.28035215,14.13200795,-1102.489423,-1102.160944,-1102.53718,8.938373461,1.29953483,3.819419315,5.118954145,3.430324007,0.291517652,29.5
00005317_LB-C,Cc1cc(C)c(N2[C]SC(C(C)C)=C2C(C)C)c(C)c1,42.23542786,126.5438156,-0.29615,0.05036,-8.05865611,1.370366104,-3.344145003,9.429022214,0.593025743,1.686267439,14.76738367,3.243326766,1.67042939,3.076127237,13.38435551,15.59520448,-1153.931549,-1153.648005,-1153.889459,7.715629202,-1.145327826,4.430478514,3.285150688,1.217951403,0.821050822,30.2
00005318_LB-C,Cc1cc(C)c(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)c(C)c1,91.19949341,-26.69504929,-0.32551,0.00219,-8.857582814,0.059592966,-4.398994924,8.91717578,1.085049618,0.92161684,12.26036923,2.444400062,1.569097618,1.715801114,13.28302373,14.23487836,-1592.212493,-1591.888761,-1592.215308,8.809200945,0.076600091,4.366300427,4.442900518,2.26042222,0.442395226,31.1
00005320_LB-C,Cc1cc(C)c(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)c(C)c1,-108.6379166,-26.01992798,-0.3,0.03955,-8.16342,1.07621087,-3.543604565,9.23963087,0.679525702,1.471614681,14.06361444,3.138562876,1.744065506,3.024478706,13.45799162,15.54355595,-1458.772388,-1458.487091,-1458.736481,7.763330786,-0.97707974,4.370205263,3.393125523,1.317249434,0.759157662,30.1
00005322_LB-C,Cc1cc(C)c(N2[C]SC(F)=C2F)c(C)c1,115.8492813,-98.82889557,-0.32334,0.03472,-8.798534076,0.944779808,-3.926877134,9.743313884,0.791330558,1.263694407,13.3819186,2.5034488,1.485797674,1.667060152,13.19972379,14.1861374,-1116.507341,-1116.184005,-1116.477153,8.79842523,-0.821457743,4.809941487,3.988483744,1.653658638,0.604719727,29.4
00005323_LB-C,Cc1cc(C)c(N2[C]SC(c3ccccc3)=C2c2ccccc2)c(C)c1,-46.82089233,-45.30412292,-0.29452,0.01162,-8.014301528,0.316196468,-3.84905253,8.330497996,0.88921487,1.124587582,12.92583733,3.287681348,1.70044458,2.048758229,13.41437069,14.56783547,-1380.135015,-1379.846451,-1380.131856,7.85223043,-0.085960813,3.969095621,3.883134809,1.899517847,0.526449384,30.6
00005324_LB-C,Cc1cc(C)c(N2[C]SC=C2)c(C)c1,115.9575119,-97.11419678,-0.30799,0.04728,-8.380839086,1.286554992,-3.547142047,9.667394078,0.650755343,1.536675819,14.27692652,2.92114379,1.468728818,2.773324281,13.18265493,15.29240153,-918.022701,-917.721115,-917.977455,8.20657728,-1.231207004,4.718892142,3.487685138,1.288856288,0.775881694,29.4
00005326_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(C#N)=N2)c1,35.73332596,-5.159809113,-0.31179,-0.00459,-8.484242406,-0.124900326,-4.304571366,8.35934208,1.108301016,0.902281948,12.19697707,2.81774047,1.654695994,1.799312619,13.36862211,14.31838986,-953.823706,-953.519152,-953.834908,8.287340716,0.304822103,3.991259306,4.296081409,2.312091756,0.432508787,35.2
00005327_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(C(C)C)=C2C(C)C)c1,-70.12660217,50.5441246,-0.28288,0.05209,-7.697560832,1.417441826,-3.140059503,9.115002658,0.540865102,1.848889855,15.30056411,3.604422044,1.786362639,1.975197572,13.50028875,14.49427482,-1081.45944,-1081.190183,-1081.414308,7.32685993,-1.228104905,4.277482417,3.049377512,1.086936462,0.920016978,33
00005328_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(C(C)C)=N2)c1,-2.380491018,32.87026215,-0.29183,0.03946,-7.941102862,1.073761844,-3.433670509,9.014864706,0.653925131,1.529227052,14.25250469,3.360880014,1.712113197,1.897160323,13.42603931,14.41623757,-979.549342,-979.265844,-979.515342,7.714377477,-0.9251876,4.319782539,3.394594939,1.333779501,0.749749115,33.6
00005329_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(C(F)(F)F)=C2C(F)(F)F)c1,-8.601462364,-42.76236725,-0.31674,0.01826,-8.618938836,0.496880164,-4.061029336,9.115819,0.904579131,1.10548648,12.86321168,2.68304404,1.700174829,1.761782447,13.41410094,14.28085969,-1519.744141,-1519.425831,-1519.734274,8.661660734,-0.268494884,4.465077809,4.196582925,1.972116613,0.507069406,34.4
00005330_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(C(F)(F)F)=N2)c1,35.31729889,-3.690164566,-0.30895,0.02495,-8.40696203,0.67892443,-3.8640188,9.08588646,0.821639218,1.217079198,13.22908409,2.895020846,1.661148832,1.824148718,13.37507495,14.34322596,-1198.687256,-1198.385403,-1198.669325,8.213842724,-0.487927613,4.350885169,3.862957555,1.714874157,0.583133168,34.5
00005331_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(CCO)=C2CCO)c1,-36.26054764,46.67495728,-0.2887,0.04304,-7.85593118,1.171178656,-3.342376262,9.027109836,0.618773853,1.616099314,14.53732761,3.446051696,1.756841545,2.071431392,13.47076766,14.59050864,-1153.275899,-1153.00022,-1153.240092,7.501611541,-0.9743586,4.23798507,3.26362647,1.256641725,0.795771762,33.7
00005332_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(CCO)=N2)c1,10.95630932,30.20831871,-0.2932,0.03618,-7.97838248,0.984508452,-3.496937014,8.962890932,0.682177691,1.46589373,14.0448575,3.323600396,1.693641752,1.88200605,13.40756787,14.4010833,-1015.457485,-1015.172301,-1015.428352,7.760255898,-0.792749716,4.276502807,3.483753091,1.418979029,0.70473205,34
00005333_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(Cc3ccccc3)=C2Cc2ccccc2)c1,-142.9720917,12.51999283,-0.28733,0.04435,-7.818651562,1.20682559,-3.305912986,9.025477152,0.605456115,1.651647369,14.65387691,3.483331314,1.838900803,2.083421091,13.55282692,14.60249834,-1386.302875,-1386.031607,-1386.262774,7.381582055,-1.091204351,4.236393203,3.145188852,1.16752771,0.85651072,31.8
00005334_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(Cc3ccccc3)=N2)c1,-41.82997131,-70.0279541,-0.29335,0.03754,-7.98246419,1.021515956,-3.480474117,9.003980146,0.67268585,1.486578021,14.11267385,3.319518686,1.74279026,1.907740347,13.45671637,14.42681759,-1131.96418,-1131.679719,-1131.925517,7.740582055,-1.052074358,4.396328207,3.344253849,1.271974393,0.786179349,34.9
00005335_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(Cl)=C2Cl)c1,35.37628174,-4.746525288,-0.29974,0.03964,-8.156345036,1.078659896,-3.53884257,9.235004932,0.678040068,1.474839096,14.07418614,3.14563784,1.636880521,1.86479198,13.35080664,14.38386923,-1764.761597,-1764.471102,-1764.727569,7.904775643,-0.925949519,4.415362581,3.489413062,1.37882261,0.725256456,34.3
00005336_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(Cl)=N2)c1,35.77299881,-5.417361259,-0.30074,0.03374,-8.183556436,0.918112636,-3.6327219,9.101669072,0.724958703,1.379388918,13.76123931,3.11842644,1.630760977,1.815203791,13.34468709,14.33428104,-1321.196698,-1320.903235,-1321.170153,7.985539078,-0.722326613,4.353932846,3.631606233,1.514557562,0.660258828,34.9
00005339_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(c3ccccc3)=C2c2ccccc2)c1,-145.1216736,-29.39677238,-0.28042,0.02223,-7.630620788,0.604909422,-3.512855683,8.23553021,0.749202221,1.334753117,13.61489457,3.671362088,1.8037056,1.944719156,13.51763171,14.4637964,-1307.668414,-1307.402176,-1307.655867,7.244708713,-0.341421436,3.793065074,3.451643639,1.570477117,0.636749169,34.6
00005340_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C(c3ccccc3)=N2)c1,-41.31698608,-69.24433899,-0.29104,0.01685,-7.919605856,0.45851209,-3.730546883,8.378117946,0.830555271,1.20401379,13.18624731,3.38237702,1.724011493,1.873659358,13.43793761,14.3927366,-1092.650358,-1092.367981,-1092.641739,7.683873498,-0.234535057,3.959204277,3.724669221,1.752013767,0.570771771,34.9
00005341_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)C=C2)c1,32.85622025,-2.453844786,-0.29706,0.04111,-8.083418484,1.118660654,-3.482378915,9.202079138,0.658925158,1.517623037,14.2144593,3.218564392,1.637447502,3.112842164,13.35137362,15.63191941,-845.555837,-845.267869,-845.520484,7.836012435,-0.962004624,4.39900853,3.437003905,1.342688445,0.744774414,36.3
00005342_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)CC2)c1,28.54031372,3.64497304,-0.26891,0.03717,-7.317417574,1.011447738,-3.152984918,8.328865312,0.596798815,1.675606545,14.73243043,3.984565302,1.657523992,1.980693314,13.37145011,14.49977056,-846.77144,-846.510229,-846.742701,7.107917005,-0.782028425,3.944972715,3.16294429,1.267970314,0.788661997,38.9
00005343_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)N=C2)c1,35.76662445,-5.421152592,-0.29856,0.03289,-8.124235584,0.894982946,-3.614626319,9.01921853,0.724315714,1.380613426,13.76525404,3.177747292,1.630599236,1.830804043,13.34452535,14.34988129,-861.593127,-861.300927,-861.566214,7.95117108,-0.732340408,4.341755744,3.609415336,1.500300781,0.666533013,35.7
00005345_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)[C@@H](C#N)[C@@H]2C#N)c1,27.14740753,6.701380253,-0.29478,0.0153,-8.021376492,0.41633442,-3.802521036,8.437710912,0.856818062,1.167108916,13.0652495,3.280606384,1.688575015,1.858259916,13.40250113,14.37733716,-1031.228664,-1030.941838,-1031.223458,7.804937016,-0.141662548,3.973299782,3.831637234,1.847512735,0.541268258,39.3
00005346_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)[C@@H](C(C)C)[C@@H]2C(C)C)c1,-84.39260864,56.12189484,-0.2665,0.04344,-7.2518381,1.182063216,-3.034887442,8.433901316,0.546042777,1.831358353,15.24308462,4.050144776,1.79988901,2.01818076,13.51381513,14.53725801,-1082.678039,-1082.423217,-1082.644165,6.934063371,-0.921758964,3.927911167,3.006152204,1.150350745,0.869300085,39.4
00005347_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)c1,-8.786439896,-42.41051865,-0.28826,0.03109,-7.843958164,0.846002426,-3.498977869,8.68996059,0.704424721,1.419598106,13.89307079,3.458024712,1.714637395,1.872031077,13.42856351,14.39110832,-1520.973394,-1520.693082,-1520.951498,7.627681957,-0.595820814,4.111751386,3.515930571,1.503224128,0.665236794,38.7
00005348_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)[C@@H](C)[C@@H]2C)c1,-20.42526245,35.06369781,-0.26685,0.03776,-7.26136209,1.027502464,-3.116929813,8.288864554,0.586042358,1.7063613,14.83326422,4.040620786,1.71085664,2.003558341,13.42478276,14.52263559,-925.410938,-925.1534,-925.382396,7.007969533,-0.776667779,3.892318656,3.115650877,1.246979146,0.80193803,39.4
00005349_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)[C@@H](CCO)[C@@H]2CCO)c1,-54.16973495,49.41807175,-0.26614,0.03921,-7.242041996,1.066958994,-3.087541501,8.30900099,0.57364974,1.743224009,14.95412379,4.05994088,1.773183757,2.02340768,13.48710987,14.54248493,-1154.488007,-1154.232263,-1154.458844,6.959152282,-0.793566058,3.87635917,3.082793112,1.225842724,0.815765335,39.3
00005350_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)c1,-143.4481812,19.85964012,-0.26433,0.04002,-7.192789362,1.089000228,-3.051894567,8.28178959,0.562321727,1.778341387,15.06926105,4.109193514,1.852203234,2.059152309,13.56612935,14.57822955,-1387.517156,-1387.265093,-1387.487614,6.858987118,-0.803879179,3.831433149,3.02755397,1.19616899,0.836002278,41.7
00005351_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)[C@@H](Cl)[C@@H]2Cl)c1,32.85147095,-2.436812162,-0.28965,0.01439,-7.88178201,0.391572046,-3.745104982,8.273354056,0.847649649,1.179732689,13.10663831,3.420200866,1.670018647,1.850701699,13.38394476,14.36977895,-1765.991539,-1765.709465,-1765.988262,7.675628444,-0.089171758,3.882400101,3.793228343,1.85305235,0.539650161,38.8
00005352_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)[C@@H](F)[C@@H]2F)c1,33.33738708,-2.289484262,-0.28968,0.02574,-7.882598352,0.700421436,-3.591088458,8.583019788,0.751245869,1.331122129,13.60298986,3.419384524,1.665260542,1.847624013,13.37918666,14.36670126,-1045.285708,-1045.002066,-1045.26962,7.718295919,-0.437777003,4.078036461,3.640259458,1.624738897,0.615483511,38
00005353_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c1,-143.4766998,-22.12781143,-0.26923,0.03092,-7.326125222,0.841376488,-3.242374367,8.16750171,0.643586736,1.553792121,14.33304473,3.975857654,1.816401976,2.048164194,13.53032809,14.56724144,-1308.880088,-1308.623338,-1308.858712,6.98652695,-0.581670886,3.784098918,3.202428032,1.355084198,0.737961524,39.9
00005354_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)[C@@H]3CCCC[C@H]32)c1,-41.01012802,57.38493347,-0.27896,0.0484,-7.590892144,1.31703176,-3.136930192,8.907923904,0.552335827,1.810492732,15.17467375,3.711090732,1.739575789,1.919886293,13.4535019,14.43896354,-1002.823764,-1002.555403,-1002.782568,7.302478515,-1.121000834,4.211739675,3.090738841,1.134052353,0.881793505,35.9
00005355_LB-C,Cc1cc(C)cc(N2[C]N(c3cc(C)cc(C)c3)c3ccccc32)c1,-41.21208191,-69.07421112,-0.29324,0.03804,-7.979470936,1.035121656,-3.47217464,9.014592592,0.668693377,1.495453722,14.14177409,3.32251194,1.695585933,1.811287449,13.40951205,14.33036469,-999.204403,-998.918175,-999.174195,7.788664599,-0.822001971,4.305333285,3.483331314,1.409135628,0.709654898,35.2
00005356_LB-C,Cc1cc(C)cc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)c1,-32.97763062,-34.08995819,-0.29305,0.04164,-7.97430077,1.133082696,-3.420609037,9.107383466,0.642367055,1.556742353,14.34271747,3.327682106,1.667721212,1.834715442,13.38164733,14.35379269,-996.988116,-996.703015,-996.950566,7.757997351,-1.02178807,4.389892711,3.368104641,1.29207359,0.773949725,32.7
00005357_LB-C,Cc1cc(C)cc(N2[C]N3C(=C2C#N)CO[C@H]2Cc4ccccc4[C@H]23)c1,-33.31441116,-33.52849579,-0.31095,0.02133,-8.46138483,0.580419162,-3.940482834,9.041803992,0.858645298,1.164625256,13.05710647,2.840598046,1.679939662,1.800297492,13.39386578,14.31937474,-1089.227712,-1088.924987,-1089.213669,8.237571065,-0.38212969,4.309850378,3.927720687,1.789736122,0.558741587,32.1
00005358_LB-C,Cc1cc(C)cc(N2[C]N3C(=C2C(C)C)CO[C@H]2Cc4ccccc4[C@H]23)c1,-35.11341476,38.63127136,-0.28992,0.0495,-7.889129088,1.3469643,-3.271082394,9.236093388,0.579248151,1.726375818,14.89888463,3.412853788,1.742547565,1.929792766,13.45647368,14.44887001,-1114.943669,-1114.665572,-1114.901558,7.567408706,-1.145899265,4.356653986,3.21075472,1.183126536,0.845218132,35.7
00005359_LB-C,Cc1cc(C)cc(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)c1,-33.77288055,-21.35171509,-0.31017,0.03586,-8.440159938,0.975800804,-3.732179567,9.415960742,0.739657094,1.35197784,13.67136824,2.861822938,1.69886762,2.632821852,13.41279373,15.1518991,-1334.087903,-1333.78795,-1334.056531,8.162141064,-0.853676041,4.507908553,3.654232512,1.48110982,0.675169381,31.6
00005360_LB-C,Cc1cc(C)cc(N2[C]N3C(=C2CCO)CO[C@H]2Cc4ccccc4[C@H]23)c1,-30.49412918,23.37935448,-0.29215,0.04393,-7.94981051,1.195396802,-3.377206854,9.145207312,0.62357942,1.603644971,14.4964943,3.352172366,1.727882065,1.93362561,13.44180818,14.45270286,-1150.845715,-1150.564594,-1150.806667,7.649695979,-1.062550747,4.356123363,3.293572616,1.24510025,0.80314818,31.6
00005361_LB-C,Cc1cc(C)cc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c1,-117.8516922,-37.85108185,-0.28937,0.04519,-7.874162818,1.229683166,-3.322239826,9.103845984,0.60618762,1.649654277,14.64734227,3.427820058,1.773527862,1.939357206,13.48745398,14.45843445,-1267.359428,-1267.082888,-1267.318876,7.525040556,-1.103476693,4.314258624,3.210781932,1.194773136,0.836978979,31.8
00005362_LB-C,Cc1cc(C)cc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)c1,-32.24622726,-34.19504166,-0.29867,0.03984,-8.127228838,1.084102176,-3.521563331,9.211331014,0.673160495,1.485529836,14.10923723,3.174754038,1.668891812,1.840694172,13.38281793,14.35977142,-1456.592536,-1456.303037,-1456.557334,7.877673089,-0.957895703,4.417784396,3.459888693,1.354845404,0.738091591,31.7
00005363_LB-C,Cc1cc(C)cc(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)c1,-31.748106,-35.14716721,-0.29827,0.04511,-8.116344278,1.227506254,-3.444419012,9.343850532,0.634857241,1.575157273,14.40309338,3.185638598,1.664107629,1.85625547,13.37803374,14.37533272,-1096.234458,-1095.944228,-1096.195735,7.897564622,-1.053707042,4.475635832,3.42192879,1.308148952,0.764438942,36.2
00005364_LB-C,Cc1cc(C)cc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c1,-77.40715027,-61.66669846,-0.28864,0.03051,-7.854298496,0.830219814,-3.512039341,8.68451831,0.710138426,1.408176157,13.85562232,3.44768438,1.750690365,1.91392367,13.46461648,14.43300092,-1228.047061,-1227.770686,-1228.02465,7.520550675,-0.609834685,4.06519268,3.455357995,1.46850344,0.680965378,35.7
00005365_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3C(C)(C)C)c1,4.752794743,176.352356,-0.29136,0.04312,-7.928313504,1.173355568,-3.377478968,9.101669072,0.626663312,1.595753222,14.47062009,3.373669372,1.656025848,1.869255578,13.36995196,14.38833282,-825.917493,-825.633229,-825.881328,7.73522141,-0.984100281,4.359660845,3.375560564,1.306799947,0.765228069,37.1
00005366_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3C(C)C)c1,-27.83921051,102.7712936,-0.29166,0.04266,-7.936476924,1.160838324,-3.3878193,9.097315248,0.630808062,1.585268261,14.43624367,3.365505952,1.626740197,1.850301197,13.34066631,14.36937844,-786.599438,-786.314581,-786.563466,7.75135777,-0.978848481,4.365103125,3.386254644,1.313453564,0.761351621,40.7
00005367_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-74.03861237,-68.1756134,-0.29568,0.03718,-8.045866752,1.011719852,-3.51707345,9.057586604,0.682842251,1.464467084,14.04018004,3.256116124,1.751970619,1.911353309,13.46589673,14.43043055,-1269.319831,-1269.032711,-1269.2903,7.812937168,-0.803579853,4.308258511,3.504678657,1.425491583,0.701512385,48
00005368_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,139.8380432,-40.34744263,-0.31179,-0.00959,-8.484242406,-0.260957326,-4.372599866,8.22328508,1.162529902,0.860192928,12.0589823,2.81774047,1.854715054,1.945240938,13.56864117,14.46431818,-2593.710535,-2593.407617,-2593.726457,8.242822865,0.433259911,3.904781477,4.338041388,2.409687097,0.41499164,40.9
00005369_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)c1,-80.25077057,-52.17841339,-0.30036,0.0328,-8.173216104,0.89253392,-3.640341092,9.065750024,0.730887308,1.368199979,13.72455481,3.128766772,1.760957338,1.905555639,13.47488345,14.42463289,-1245.297009,-1245.0054,-1245.273326,7.935089143,-0.644447586,4.289768364,3.645320778,1.548843952,0.645642835,38
00005370_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-187.4438934,26.55168533,-0.29154,0.04001,-7.933211556,1.088728114,-3.422241721,9.02193967,0.649069869,1.540666187,14.29000951,3.36877132,1.840917101,1.983086615,13.55484322,14.50216386,-1654.032039,-1653.749746,-1654.000526,7.68158774,-0.857512848,4.269550294,3.412037446,1.363375383,0.73347371,48.3
00005371_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)c1,-75.33551788,-48.87775421,-0.29255,0.03791,-7.96069507,1.031584174,-3.464555448,8.992279244,0.667413907,1.498320591,14.15117352,3.341287806,1.751360724,1.922160893,13.46528684,14.44123814,-1170.068061,-1169.784057,-1170.03592,7.728146446,-0.874601607,4.301374026,3.426772419,1.365002106,0.732599602,32.7
00005372_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3C)c1,88.33622742,42.40253067,-0.29103,0.0437,-7.919333742,1.18913818,-3.365097781,9.108471922,0.621612669,1.608718822,14.51312963,3.382649134,1.559933054,1.818571709,13.27385917,14.33764896,-707.966078,-707.681165,-707.928137,7.752881608,-1.032427727,4.392654668,3.36022694,1.285227948,0.778072093,33.2
00005373_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)c1,51.42702103,159.3833466,-0.29058,0.04347,-7.907088612,1.182879558,-3.362104527,9.08996817,0.621770431,1.608310641,14.51179135,3.394894264,1.692753732,1.895160997,13.40667985,14.41423824,-903.336201,-903.052827,-903.299802,7.711003264,-0.990467749,4.350735506,3.360267758,1.297642592,0.770628219,32.3
00005374_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,179.1621552,42.32118225,-0.29197,0.04289,-7.944912458,1.167096946,-3.388907756,9.112009404,0.630195562,1.586809016,14.44129525,3.357070418,1.828136989,1.981969283,13.5420631,14.50104653,-1427.806668,-1427.522147,-1427.771207,7.742214739,-0.964943455,4.353579097,3.388635642,1.318782921,0.75827491,31.4
00005375_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)c1,32.63150787,9.837916374,-0.29519,0.03877,-8.032533166,1.054985978,-3.488773594,9.087519144,0.669684487,1.493240503,14.13451774,3.26944971,1.676677706,1.869875498,13.39060382,14.38895274,-1014.231948,-1013.94356,-1014.200376,7.847441223,-0.859118321,4.353279772,3.494161451,1.402294923,0.713116751,34.6
00005376_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)c1,24.89202881,6.27914238,-0.29176,0.0411,-7.939198064,1.11838854,-3.410404762,9.057586604,0.642050755,1.557509265,14.3452319,3.362784812,1.666374781,1.875797529,13.3803009,14.39487477,-939.016357,-938.731834,-938.981083,7.742269162,-0.959854924,4.351062043,3.391207119,1.321549269,0.756687642,33.3
00005377_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)c1,14.53414154,-11.5140295,-0.29295,0.03748,-7.97157963,1.019883272,-3.475848179,8.991462902,0.671832865,1.488465439,14.11886202,3.330403246,1.637221556,1.854044784,13.35114767,14.37312203,-899.696203,-899.410642,-899.663013,7.770514595,-0.903146366,4.336830481,3.433684115,1.359309137,0.735667827,32
00005378_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3C(C)(C)C)c1,8.661324501,182.4475403,-0.29664,0.03968,-8.071989696,1.079748352,-3.496120672,9.151738048,0.667788987,1.497479024,14.14841432,3.22999318,1.666922437,1.857241545,13.38084855,14.37631879,-901.132793,-900.843238,-901.10026,7.879196927,-0.885268476,4.382232702,3.496964225,1.395265796,0.71670932,38.3
00005379_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3C(C)C)c1,-35.2937851,107.8598557,-0.29702,0.03974,-8.082330028,1.081381036,-3.500474496,9.163711064,0.668578571,1.495710517,14.14261602,3.219652848,1.6380139,1.839529266,13.35194001,14.35860651,-861.815696,-861.525443,-861.782844,7.898190484,-0.893948913,4.396069699,3.502120786,1.39497902,0.716856659,43.6
00005380_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c1,-72.31510162,-66.74275208,-0.29533,0.03301,-8.036342762,0.898248314,-3.569047224,8.934591076,0.712852887,1.402813986,13.83804169,3.265640114,1.760265529,1.922104598,13.47419164,14.44118184,-1344.526351,-1344.239276,-1344.498593,7.811712655,-0.755334041,4.283523348,3.528189307,1.453023454,0.688220136,44.6
00005381_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,142.9269562,-36.3425293,-0.31645,-0.00819,-8.61104753,-0.222861366,-4.416954448,8.388186164,1.162914498,0.859908447,12.05804959,2.690935346,1.861049431,1.941233588,13.57497555,14.46031083,-2668.927396,-2668.620355,-2668.94221,8.355015467,0.40310968,3.975952894,4.379062574,2.411521154,0.414676022,42.2
00005382_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)c1,-81.58075714,-53.00760651,-0.29811,0.03451,-8.111990454,0.939065414,-3.58646252,9.051055868,0.710564248,1.407332276,13.85285554,3.189992422,1.767173165,1.91535027,13.48109928,14.43442752,-1320.498059,-1320.208498,-1320.470554,7.879360195,-0.748449557,4.313904876,3.565455319,1.473429758,0.678688614,55.1
00005383_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-187.8623505,28.43778038,-0.29685,0.03796,-8.07770409,1.032944744,-3.522379673,9.110648834,0.680915201,1.468611655,14.0537686,3.224278786,1.847813142,1.976710935,13.56173926,14.49578818,-1729.24264,-1728.955125,-1729.213064,7.823685671,-0.804804366,4.314245019,3.509440652,1.427384587,0.700582036,52.4
00005384_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)c1,-69.69773865,-55.16009521,-0.29815,0.0362,-8.11307891,0.98505268,-3.564013115,9.09813159,0.698065826,1.43252966,13.9354687,3.188903966,1.759732314,1.912565475,13.47365843,14.43164272,-1245.278108,-1244.988563,-1245.250187,7.878924813,-0.759769499,4.319347156,3.559577657,1.466725484,0.68179084,56
00005385_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3C)c1,85.14373779,36.58182526,-0.29643,0.04046,-8.066275302,1.100973244,-3.482651029,9.167248546,0.661532091,1.511642465,14.19485115,3.235707574,1.573028883,1.805655063,13.286955,14.32473231,-783.184067,-782.893717,-783.149539,7.90082999,-0.939555219,4.420192605,3.480637385,1.370396914,0.729715595,32.8
00005386_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)c1,52.19060898,160.7570648,-0.29602,0.04049,-8.055118628,1.101789586,-3.476664521,9.156908214,0.660004224,1.515141819,14.20632428,3.246864248,1.702582308,1.885497357,13.41650842,14.4045746,-978.55289,-978.264039,-978.519696,7.860040101,-0.903255212,4.381647657,3.478392445,1.380669436,0.724286331,34
00005387_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,175.7498779,42.08441544,-0.29795,0.03973,-8.10763663,1.081108922,-3.513263854,9.188745552,0.671638084,1.488897107,14.1202773,3.194346246,1.835597885,1.967993246,13.549524,14.48707049,-1503.030032,-1502.740773,-1502.999128,7.871142353,-0.840941106,4.356041729,3.515100623,1.418252299,0.705093163,50.7
00005388_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)c1,33.79785156,10.61292171,-0.30054,0.03478,-8.178114156,0.946412492,-3.615850832,9.124526648,0.716441397,1.395787575,13.81500462,3.12386872,1.687241129,1.860227998,13.40116724,14.37930524,-1089.449708,-1089.15554,-1089.422471,8.004723115,-0.741156902,4.372940009,3.631783107,1.508121368,0.663076607,41.4
00005389_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)c1,11.52482319,7.526448727,-0.29784,0.03834,-8.104643376,1.043285076,-3.53067915,9.147928452,0.681339788,1.467696468,14.05076803,3.1973395,1.676610475,1.859298155,13.39053659,14.3783754,-1014.234269,-1013.944048,-1014.203699,7.897319719,-0.831852498,4.364586109,3.532733611,1.429712515,0.699441314,33.8
00005390_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)c1,21.23186684,-20.44895554,-0.29688,0.03779,-8.078520432,1.028318806,-3.525100813,9.106839238,0.682252943,1.465732043,14.04432738,3.223462444,1.648067868,1.847825391,13.36199398,14.36690264,-974.913412,-974.623732,-974.881392,7.882598352,-0.871309028,4.37695369,3.505644662,1.403892452,0.712305276,39.4
00005391_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)c1,-24.90551758,-40.33947754,-0.29741,0.03794,-8.092942474,1.032400516,-3.530270979,9.12534299,0.682868206,1.464411422,14.03999754,3.209040402,1.657864744,1.849495567,13.37179086,14.36857281,-1013.030631,-1012.74068,-1012.999358,7.889972641,-0.850982112,4.370477377,3.519495265,1.417104569,0.705664227,36.6
00005392_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)c1,1.508457899,32.08828354,-0.29124,0.04367,-7.925048136,1.188321838,-3.368363149,9.113369974,0.622484895,1.606464684,14.50573912,3.37693474,1.677134591,1.879998371,13.39106071,14.39907562,-977.130171,-976.846667,-977.089045,7.714540746,-1.119096036,4.416818391,3.297722355,1.231086697,0.812290477,40.8
00005393_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3C(C)(C)C)c1,-34.08203506,121.2132568,-0.28927,0.04343,-7.871441678,1.181791102,-3.344825288,9.05323278,0.617892883,1.618403493,14.54488219,3.430541198,1.636240683,1.842151535,13.3501668,14.36122878,-861.812628,-861.529694,-861.77662,7.699030248,-0.979828091,4.339429169,3.359601078,1.30050739,0.768930656,36.9
00005394_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3C(C)C)c1,30.89876366,80.16719818,-0.28927,0.04351,-7.871441678,1.183968014,-3.343736832,9.055409692,0.617342361,1.619846722,14.54961402,3.430541198,1.606983892,1.824962367,13.32091001,14.34403961,-822.494112,-822.210819,-822.433938,7.70879914,-1.637418784,4.673108962,3.035690178,0.986004706,1.014193942,38.2
00005395_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c1,-65.25714874,-91.24636078,-0.28763,0.02816,-7.826814982,0.766273024,-3.530270979,8.593088006,0.725164992,1.37899652,13.75995278,3.475167894,1.736687787,1.905761306,13.4506139,14.42483855,-1305.209203,-1304.92926,-1305.186488,7.61764095,-0.618106951,4.117873951,3.499767,1.487220007,0.672395473,51.1
00005396_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,166.6742859,-35.55727386,-0.30178,-0.01041,-8.211856292,-0.283270674,-4.247563483,7.928585618,1.137768854,0.878913144,12.12035916,3.090126584,1.839194374,1.946678519,13.55312049,14.46575576,-2629.600666,-2629.307825,-2629.618109,7.968613587,0.47464845,3.746982569,4.221631019,2.378202745,0.420485597,62
00005397_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)c1,-83.19062042,-80.18044281,-0.29705,0.03383,-8.08314637,0.920561662,-3.581292354,9.003708032,0.712242938,1.404015325,13.84198045,3.218836506,1.74578024,1.884973457,13.45970635,14.4040507,-1281.188711,-1280.899886,-1281.164904,7.859332605,-0.6478218,4.253577202,3.605755403,1.528298583,0.654322402,38.4
00005398_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-184.7486267,14.44757748,-0.28442,0.03063,-7.739466388,0.833485182,-3.452990603,8.57295157,0.69539318,1.438035386,13.95352,3.562516488,1.82739764,1.974937347,13.54132375,14.49401459,-1689.919969,-1689.644156,-1689.897943,7.505257868,-0.599358296,4.052308082,3.452949786,1.471119913,0.679754241,52.4
00005399_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)c1,-59.90480423,-81.80503082,-0.29103,0.03976,-7.919333742,1.081925264,-3.418704239,9.001259006,0.649216885,1.5403173,14.28886563,3.382649134,1.73555561,1.895669193,13.44948172,14.41474644,-1205.958488,-1205.675583,-1205.927654,7.698241117,-0.839036308,4.268638712,3.429602405,1.377742818,0.725824869,46.1
00005400_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3C)c1,123.3704453,13.81558704,-0.28929,0.0438,-7.871985906,1.19185932,-3.340063293,9.063845226,0.615413355,1.624924113,14.56626095,3.42999697,1.537152306,1.78862455,13.25107842,14.3077018,-743.859564,-743.57553,-743.79872,7.728962788,-1.655650422,4.692306605,3.036656183,0.98259572,1.017712554,32.2
00005401_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)c1,16.42951965,157.0393829,-0.28788,0.04341,-7.833617832,1.181246874,-3.326185479,9.014864706,0.61362595,1.629657285,14.58177933,3.468365044,1.674536106,1.871276872,13.38846222,14.39035412,-939.239789,-938.958348,-939.203758,7.658403627,-0.980453953,4.31942879,3.338974837,1.290535567,0.774872096,38.6
00005402_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,193.5249786,32.28699493,-0.28976,0.04355,-7.884775264,1.18505647,-3.349859397,9.069831734,0.618619965,1.616501336,14.5386457,3.417207612,1.815973638,1.961618637,13.52989975,14.48069588,-1463.700013,-1463.416841,-1463.640539,7.705506561,-1.618370804,4.661938682,3.043567879,0.993503568,1.006538911,31.5
00005403_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)c1,25.9335041,-22.91508865,-0.29345,0.03901,-7.98518533,1.061516714,-3.461834308,9.046702044,0.662357217,1.509759348,14.18867709,3.316797546,1.65798162,1.846276796,13.37190773,14.36535404,-1050.12233,-1049.835225,-1050.089856,7.812528997,-0.883663004,4.348096,3.464432997,1.380178357,0.724544038,31.1
00005404_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)c1,21.0138588,-20.87123299,-0.28934,0.03468,-7.873346476,0.943691352,-3.464827562,8.817037828,0.680785898,1.46889059,14.05468313,3.4286364,1.6489798,1.850440447,13.36290592,14.36951769,-974.909905,-974.627118,-974.876638,7.695030172,-0.905241644,4.300135908,3.394894264,1.340109628,0.746207608,31.2
00005405_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)c1,44.03197479,-26.66422081,-0.29001,0.03246,-7.891578114,0.883282044,-3.504148035,8.774860158,0.699672316,1.429240485,13.92468468,3.410404762,1.62010997,1.830604267,13.33403608,14.34968151,-935.589388,-935.306022,-935.559622,7.710785572,-0.809974532,4.260380052,3.45040552,1.397210825,0.715711604,34.1
00005406_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)(C)C)c1,3.85749054,178.7990723,-0.30332,0.03018,-8.253761848,0.821240052,-3.716260898,9.0750019,0.760914169,1.314208672,13.54753672,3.048221028,1.670081666,1.844115127,13.38400778,14.36319237,-918.148393,-917.852488,-918.125484,8.051989317,-0.623385963,4.33768764,3.714301677,1.590252468,0.628830969,41.1
00005407_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)C)c1,-26.51778793,102.5173645,-0.30258,0.03037,-8.233625412,0.826410218,-3.703607597,9.06003563,0.756989806,1.321021752,13.56987436,3.068357464,1.641076367,1.82852416,13.35500248,14.34760141,-878.83104,-878.535574,-878.807503,8.040043512,-0.640474722,4.340259117,3.699784395,1.576910986,0.634151204,34.9
00005408_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-72.31005859,-72.28709412,-0.30208,0.02526,-8.220019712,0.687359964,-3.766329874,8.907379676,0.796263393,1.255865847,13.35625157,3.081963164,1.760362373,1.908293631,13.47428849,14.42737088,-1361.54796,-1361.254332,-1361.527983,7.990028959,-0.543602138,4.266815549,3.723213411,1.624433719,0.61559914,46.9
00005409_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,144.7133331,-36.71371841,-0.32153,-0.01762,-8.749281442,-0.479464868,-4.614373155,8.269816574,1.287358639,0.776784316,11.78551545,2.552701434,1.86431496,1.935105884,13.57824108,14.45418313,-2685.941151,-2685.629154,-2685.966718,8.489875166,0.695713864,3.897080651,4.592794515,2.706354236,0.36950078,38.6
00005410_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c1,-77.93852997,-57.9420433,-0.30412,0.02728,-8.275530968,0.742326992,-3.766601988,9.01785796,0.786621978,1.271258657,13.40671906,3.026451908,1.769863479,1.907967782,13.48378959,14.42704503,-1337.523332,-1337.227744,-1337.501896,8.043363303,-0.58330357,4.313333437,3.730029866,1.612803996,0.620038146,47.2
00005411_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-187.5085449,25.86472321,-0.30224,0.03085,-8.224373536,0.83947169,-3.692450923,9.063845226,0.752119739,1.329575528,13.59791912,3.07760934,1.849734657,1.968333984,13.56366077,14.48741123,-1746.264601,-1745.971782,-1746.242773,7.968014937,-0.593970439,4.280992688,3.687022249,1.587731404,0.629829452,48.1
00005412_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-75.24514008,-48.0314827,-0.30336,0.029,-8.254850304,0.7891306,-3.732859852,9.043980904,0.770360023,1.298094359,13.49470368,3.047132572,1.761862903,1.902096699,13.47578902,14.42117395,-1262.297281,-1262.002777,-1262.276074,8.013866146,-0.57707216,4.295469153,3.718396993,1.609425619,0.621339681,46.2
00005413_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C)c1,86.98282623,41.57251358,-0.30284,0.03063,-8.240700376,0.833485182,-3.703607597,9.074185558,0.755809386,1.323084918,13.57663874,3.0612825,1.576704076,1.788201497,13.29063019,14.30727874,-800.196802,-799.90047,-800.172126,8.063608585,-0.671468506,4.367538546,3.696070039,1.563916791,0.639420208,33.1
00005414_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C2CCCCC2)c1,48.26804352,160.3294067,-0.30196,0.03123,-8.216754344,0.849812022,-3.683471161,9.066566366,0.748241354,1.336467163,13.62051431,3.085228532,1.70520112,1.872243029,13.41912723,14.39132027,-995.567368,-995.272934,-995.543522,8.011961348,-0.648883044,4.330422196,3.681539152,1.564943314,0.639000781,35.3
00005415_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,180.3356018,44.14093781,-0.30304,0.03116,-8.246142656,0.847907224,-3.699117716,9.09404988,0.752331033,1.329202115,13.59669483,3.05584022,1.837727535,1.964663905,13.55165365,14.48374115,-1520.037522,-1519.742205,-1520.014456,8.035989014,-0.627658152,4.331823583,3.704165431,1.5837258,0.631422434,34.9
00005416_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3COc2ccccc2)c1,31.08769608,10.07748604,-0.30353,0.03018,-8.259476242,0.821240052,-3.719118095,9.080716294,0.761605085,1.313016444,13.54362783,3.042506634,1.687905381,1.856712656,13.4018315,14.3757899,-1106.459694,-1106.163593,-1106.436782,8.057322751,-0.623467597,4.340395174,3.716927577,1.591508384,0.628334736,33.8
00005417_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3Cc2ccccc2)c1,23.89862633,5.847341061,-0.30259,0.02934,-8.233897526,0.798382476,-3.717757525,9.032280002,0.765129126,1.306968936,13.52380023,3.06808535,1.680006484,1.852860042,13.3939326,14.37193729,-1031.246662,-1030.951592,-1031.223367,8.029267798,-0.633889563,4.331578681,3.697689118,1.57828194,0.633600356,31.3
00005419_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)(C)C)c1,91.88168335,124.8987579,-0.29145,0.04302,-7.93076253,1.170634428,-3.380064051,9.101396958,0.627641726,1.593265646,14.46246422,3.371220346,1.734673174,1.914131379,13.44859929,14.43320862,-943.87138,-943.588095,-943.836441,7.708581449,-0.950739105,4.329660277,3.378921172,1.318476227,0.758451294,36.9
00005420_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)C)c1,79.5196991,144.5632629,-0.29102,0.04383,-7.919061628,1.192675662,-3.363192983,9.11173729,0.620686631,1.611118961,14.52099883,3.382921248,1.709873825,1.900999293,13.42379994,14.42007654,-904.552457,-904.269327,-904.516394,7.704363682,-0.981324718,4.3428442,3.361519482,1.300969216,0.768657696,36
00005421_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-90.15154266,3.003501654,-0.29167,0.0345,-7.936749038,0.9387933,-3.498977869,8.875542338,0.689695664,1.449914872,13.99246857,3.365233838,1.814259061,1.965524916,13.52818518,14.48460216,-1387.270509,-1386.988074,-1387.241545,7.685451759,-0.78815099,4.236801374,3.448650385,1.403557593,0.712475217,47.2
00005422_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,-138.4331818,-78.30765533,-0.31197,-0.0085,-8.489140458,-0.2312969,-4.360218679,8.257843558,1.151118134,0.868720569,12.08694137,2.812842418,1.90528304,1.98555297,13.61920915,14.50463022,-2711.668486,-2711.3666,-2711.684411,8.2147407,0.433341545,3.890699578,4.324041123,2.40282387,0.416176988,38
00005423_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c1,-102.6279373,3.077669859,-0.29199,0.03969,-7.945456686,1.080020466,-3.43271811,9.025477152,0.652793942,1.53187696,14.26119279,3.35652619,1.820532826,1.965876429,13.53445894,14.48495367,-1363.246759,-1362.964412,-1363.209735,7.683057156,-1.007474874,4.345266015,3.337791141,1.281952551,0.780060073,48.6
00005424_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-149.9130249,57.99490738,-0.29198,0.04032,-7.945184572,1.097163648,-3.424010462,9.04234822,0.648274506,1.542556419,14.2962069,3.356798304,1.893982547,2.017902838,13.60790866,14.53698008,-1771.98599,-1771.704226,-1771.955235,7.66719291,-0.836886607,4.252039758,3.415153151,1.371491297,0.729133318,48.4
00005425_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-99.0012207,11.20275021,-0.29193,0.03811,-7.943824002,1.037026454,-3.453398774,8.980850456,0.663966244,1.506100662,14.17668158,3.358158874,1.815560755,1.964879377,13.52948687,14.48395662,-1288.021892,-1287.73946,-1287.990813,7.685370125,-0.845703101,4.265536613,3.419833512,1.37090152,0.729446999,32.5
00005426_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C)c1,-2.708010435,186.8501587,-0.29115,0.04349,-7.92259911,1.183423786,-3.369587662,9.106022896,0.623440175,1.604003143,14.49766862,3.379383766,1.655878454,1.869517207,13.36980457,14.38859445,-825.919254,-825.635334,-825.882755,7.725860688,-0.993188889,4.359524788,3.3663359,1.299707874,0.769403664,31.3
00005427_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C2CCCCC2)c1,92.16709137,104.5003586,-0.28986,0.04472,-7.887496404,1.216893808,-3.335301298,9.104390212,0.610926953,1.636856902,14.60538428,3.414486472,1.765230445,1.940164343,13.47915656,14.45924159,-1021.288102,-1021.006526,-1021.251574,7.662077166,-0.993978019,4.328027593,3.334049574,1.284174641,0.778710285,35.8
00005428_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,147.8950195,48.20482254,-0.29359,0.04263,-7.988994926,1.160021982,-3.414486472,9.149016908,0.637156865,1.56947222,14.38445413,3.31298795,1.882759098,2.010451192,13.59668521,14.52952844,-1545.754947,-1545.470573,-1545.721686,7.738214664,-0.905078375,4.321646519,3.416568144,1.350519742,0.74045567,60.9
00005429_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3COc2ccccc2)c1,-36.75302124,50.95386887,-0.29113,0.04371,-7.922054882,1.189410294,-3.366322294,9.111465176,0.621860786,1.608076957,14.51102519,3.379927994,1.750236684,1.929279135,13.4641628,14.44835638,-1132.181506,-1131.898444,-1132.145793,7.702513307,-0.971800728,4.337157017,3.365356289,1.305650557,0.765901714,36.6
00005430_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3Cc2ccccc2)c1,-41.70789337,55.43081284,-0.2902,0.04426,-7.89674828,1.204376564,-3.346185858,9.101124844,0.615141534,1.62564214,14.56861511,3.405234596,1.7423257,1.91972892,13.45625182,14.43880617,-1056.966674,-1056.684874,-1056.930062,7.66817252,-0.996263777,4.332218148,3.335954372,1.284398799,0.778574381,46.1
00005431_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3c2ccccc2)c1,-19.83058739,43.72597122,-0.29179,0.04068,-7.940014406,1.106959752,-3.416527327,9.046974158,0.645113978,1.550113676,14.32098443,3.36196847,1.71883603,1.905343438,13.43276215,14.42442068,-1017.647826,-1017.364433,-1017.614187,7.71152028,-0.915364285,4.313442282,3.398077998,1.338482507,0.747114732,36.3
00005432_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)(C)C)c1,18.65444374,170.1678009,-0.29913,0.03478,-8.139746082,0.946412492,-3.596666795,9.086158574,0.711852645,1.404785115,13.84450431,3.162236794,1.686890578,1.869201964,13.40081669,14.38827921,-1163.021624,-1162.729841,-1162.994183,7.939823926,-0.746708027,4.343265977,3.596557949,1.489113164,0.671540635,37
00005433_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)C)c1,-9.227197647,115.8592377,-0.29978,0.03527,-8.157433492,0.959746078,-3.598843707,9.11717957,0.71028962,1.407876409,13.85463956,3.144549384,1.658858926,1.847746055,13.37278504,14.3668233,-1123.703865,-1123.41113,-1123.675594,7.965729179,-0.769293489,4.367511334,3.598217845,1.482213859,0.674666475,39.5
00005434_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-69.88246155,-72.43291473,-0.29897,0.02833,-8.135392258,0.770898962,-3.682246648,8.90629122,0.761200147,1.313714932,13.54591792,3.166590618,1.774251859,1.925970432,13.48817797,14.44504768,-1606.420795,-1606.130241,-1606.397611,7.906381116,-0.630869098,4.268625107,3.637756009,1.550062192,0.645135405,47
00005435_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,148.1941071,-33.16693878,-0.31002,-0.0127,-8.436078228,-0.34558478,-4.390831504,8.090493448,1.191484884,0.839288868,11.99044541,2.865904648,1.871952762,1.966905278,13.58587888,14.48598252,-2930.811882,-2930.511461,-2930.831443,8.174875999,0.532282195,3.821296902,4.353579097,2.480002398,0.403225417,63.4
00005436_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c1,-85.28007507,-56.69670486,-0.29548,0.03229,-8.040424472,0.878656106,-3.580884183,8.919080578,0.718837072,1.391135821,13.79975319,3.261558404,1.783246081,1.937257975,13.4971722,14.45633522,-1582.393086,-1582.106326,-1582.366596,7.803141064,-0.720829986,4.261985525,3.541155539,1.471119796,0.679754295,51.2
00005437_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-188.6528015,24.20073128,-0.30158,0.03153,-8.206414012,0.857975442,-3.674219285,9.064389454,0.744666115,1.342883717,13.64155188,3.095568864,1.861249592,1.98141999,13.57517571,14.50049724,-1991.129999,-1990.838279,-1991.102194,7.938109608,-0.756612977,4.347361292,3.590748315,1.482907975,0.674350679,67.3
00005438_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-69.73001099,-71.3635788,-0.29747,0.03226,-8.094575158,0.877839764,-3.608367697,8.972414922,0.725574862,1.378217538,13.75739878,3.207407718,1.774986801,1.933312272,13.48891292,14.45238952,-1507.166139,-1506.876974,-1507.139607,7.868584481,-0.721972865,4.295278673,3.573305808,1.486342956,0.672792235,55.2
00005439_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C)c1,44.15018082,52.3007164,-0.29945,0.03528,-8.14845373,0.960018192,-3.594217769,9.108471922,0.709142076,1.410154656,13.86210911,3.153529146,1.597445307,1.812591919,13.31137142,14.33166916,-1045.070455,-1044.77744,-1045.04134,7.973348371,-0.792259911,4.382804141,3.59054423,1.470748801,0.679925763,33
00005440_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)c1,45.04298782,158.9117584,-0.29882,0.03598,-8.131310548,0.979066172,-3.576122188,9.11037672,0.701872727,1.424759734,13.90999391,3.170672328,1.720575506,1.891267717,13.43450162,14.41034496,-1240.438868,-1240.147497,-1240.410355,7.928612829,-0.775878648,4.352245739,3.576367091,1.469402503,0.680548725,40.5
00005441_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,178.4288025,35.67021561,-0.3006,0.03376,-8.17974684,0.918656864,-3.630544988,9.098403704,0.724349971,1.380548134,13.76503997,3.122236036,1.849102862,1.978377207,13.56302898,14.49745445,-1764.91076,-1764.617834,-1764.884876,7.970926556,-0.704339878,4.337633217,3.633293339,1.521661679,0.657176305,33.8
00005442_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)c1,23.70152473,43.64505768,-0.30017,0.03468,-8.168045938,0.943691352,-3.612177293,9.11173729,0.715989958,1.396667633,13.81789001,3.133936938,1.704150567,1.877291607,13.41807668,14.39636885,-1351.333481,-1351.040686,-1351.306274,7.967361863,-0.74034056,4.353851211,3.613510652,1.499529795,0.666875712,33.7
00005443_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)c1,24.02679062,44.90304565,-0.29973,0.03409,-8.156072922,0.927636626,-3.614218148,9.083709548,0.719010926,1.39079945,13.79865035,3.145909954,1.695698119,1.872643282,13.40962423,14.39172053,-1276.120798,-1275.828542,-1276.093804,7.952694918,-0.734544532,4.343619725,3.609075193,1.499374321,0.666944862,33.1
00005444_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)c1,-2.823283672,-35.72539139,-0.29987,0.03295,-8.159882518,0.89661563,-3.631633444,9.056498148,0.728138032,1.373365978,13.74149226,3.142100358,1.668635431,1.854829481,13.38256155,14.37390673,-1236.799898,-1236.507571,-1236.77349,7.954626928,-0.718598651,4.336612789,3.618014138,1.509245457,0.662582746,35.9
00005445_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(C)(C)C)c1,51.01176453,174.0005035,-0.29104,0.04329,-7.919605856,1.177981506,-3.370812175,9.097587362,0.624471866,1.601353165,14.48898029,3.38237702,1.683838335,1.885661885,13.39776445,14.40473913,-865.236379,-864.952892,-865.200493,7.714078152,-0.9765083,4.345293226,3.368784926,1.305862606,0.765777345,36.9
00005446_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(C)C)c1,-2.53444314,186.8484344,-0.29086,0.04354,-7.914707804,1.184784356,-3.364961724,9.09949216,0.622175788,1.607262802,14.50835587,3.387275072,1.655920133,1.870483439,13.36984625,14.38956068,-825.918312,-825.634698,-825.881938,7.717534,-0.989787464,4.353660732,3.363873268,1.299555025,0.769494158,34.7
00005447_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-74.9159317,-39.39742279,-0.29046,0.0349,-7.903823244,0.94967786,-3.477072692,8.853501104,0.682782685,1.464594845,14.04059892,3.398159632,1.773298006,1.93989785,13.48722412,14.4589751,-1308.635851,-1308.354167,-1308.606892,7.665015998,-0.788014933,4.226515465,3.438500533,1.398703732,0.714947688,50.3
00005448_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,138.4531708,-34.10419464,-0.30335,-0.0069,-8.25457819,-0.18775866,-4.221168425,8.06681953,1.104416853,0.905455216,12.20738107,3.047404686,1.869476542,1.975839599,13.58340266,14.49491684,-2633.02785,-2632.734274,-2633.041549,7.988613966,0.372768969,3.807922499,4.180691468,2.294975955,0.435734413,63.4
00005449_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c1,-75.70083618,-24.30295563,-0.29225,0.03992,-7.95253165,1.086279088,-3.433126281,9.038810738,0.651985997,1.533775272,14.26741667,3.349451226,1.78062765,1.938074039,13.49455376,14.45715128,-1284.612092,-1284.328928,-1284.579877,7.70528887,-0.876615251,4.29095206,3.414336809,1.358404345,0.736157834,48.4
00005450_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-180.9413605,38.66599274,-0.29162,0.04087,-7.935388468,1.112129918,-3.411629275,9.047518386,0.643226895,1.554661362,14.33589465,3.366594408,1.859315934,1.995368166,13.57324205,14.51444541,-1693.351213,-1693.069243,-1693.319271,7.672798458,-0.869186539,4.270992498,3.40180596,1.354753467,0.73814168,48.1
00005451_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-80.09335327,-26.02098656,-0.29204,0.038,-7.946817256,1.0340332,-3.456392028,8.980850456,0.665117736,1.503493209,14.16813267,3.35516562,1.773824768,1.937667271,13.48775088,14.45674452,-1209.387048,-1209.10396,-1209.355224,7.703220803,-0.865975594,4.284598198,3.418622605,1.363836231,0.733225865,32.6
00005452_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C)c1,28.38018608,75.38764954,-0.29075,0.04413,-7.91171455,1.200839082,-3.355437734,9.112553632,0.617772078,1.618719971,14.5459198,3.390268326,1.593879773,1.836674577,13.30780589,14.35575182,-747.284163,-747.000025,-747.246395,7.731792773,-1.027720155,4.379756464,3.352036309,1.282736553,0.779583304,33.1
00005453_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C2CCCCC2)c1,66.09446716,133.8361664,-0.28996,0.04499,-7.890217544,1.224240886,-3.332988329,9.11445843,0.609405994,1.640942179,14.61877844,3.411765332,1.717941646,1.911203694,13.43186776,14.43028094,-942.653993,-942.371736,-942.616538,7.68060813,-1.019202987,4.349905558,3.330702571,1.275151779,0.78422037,35.9
00005454_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,167.251236,45.51218033,-0.29163,0.04299,-7.935660582,1.169818086,-3.382921248,9.105478668,0.628421448,1.591288782,14.4559828,3.366322294,1.847091752,1.994628738,13.56101787,14.51370598,-1467.12534,-1466.841576,-1467.090175,7.72161571,-0.956888881,4.339252295,3.382363414,1.3182435,0.758585193,31.5
00005455_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3COc2ccccc2)c1,10.4981842,35.37820435,-0.29496,0.0397,-8.026274544,1.08029258,-3.472990982,9.106567124,0.662251,1.510001496,14.18947101,3.275708332,1.702786248,1.888227789,13.41671236,14.40730504,-1053.550598,-1053.263078,-1053.518472,7.823821728,-0.874193436,4.349007582,3.474814146,1.388171108,0.72037229,33.3
00005456_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3Cc2ccccc2)c1,5.236662865,38.21305847,-0.29129,0.03986,-7.926408706,1.084646404,-3.420881151,9.01105511,0.64933727,1.540031731,14.28792935,3.37557417,1.69371375,1.892178359,13.40763987,14.4112556,-978.334895,-978.051295,-978.300222,7.71715304,-0.943500872,4.330326956,3.386826084,1.324448597,0.75503119,31.4
00005457_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](C)C[C@H]3c2ccccc2)c1,26.0705204,6.208332539,-0.29262,0.03818,-7.962599868,1.038931252,-3.461834308,9.00153112,0.665681017,1.502220996,14.16396154,3.339383008,1.666113446,1.870936847,13.38003956,14.39001409,-939.015145,-938.730351,-938.981982,7.749643452,-0.902411658,4.326027555,3.423615897,1.354723896,0.738157792,31.9
00005458_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)(C)C)c1,77.02588654,142.8236542,-0.2917,0.04261,-7.93756538,1.159477754,-3.389043813,9.097043134,0.631283033,1.584075521,14.43233311,3.364417496,1.718598485,1.904487226,13.4325246,14.42356447,-979.775928,-979.492105,-979.741117,7.723221182,-0.947256045,4.335238614,3.387982568,1.323851685,0.755371626,37
00005459_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)C)c1,47.88573456,174.5155029,-0.29032,0.04363,-7.900013648,1.187233382,-3.356390133,9.08724703,0.6198442,1.613308636,14.52817798,3.401969228,1.692451714,1.893163205,13.40637783,14.41224045,-940.458294,-940.175645,-940.422202,7.691274999,-0.982113849,4.336694424,3.354580575,1.297441062,0.77074792,34.4
00005460_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-70.13057709,-10.44002628,-0.29166,0.03599,-7.936476924,0.979338286,-3.478569319,8.91581521,0.678594398,1.473634329,14.07023614,3.365505952,1.80034546,1.955765505,13.51427157,14.47484275,-1423.17579,-1422.893089,-1423.145071,7.692689991,-0.835906997,4.264298494,3.428391497,1.378171378,0.725599164,47.1
00005461_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,134.0739899,-34.85292816,-0.30663,-0.01175,-8.343831582,-0.31973395,-4.331782766,8.024097632,1.169249353,0.855249564,12.04277479,2.958151294,1.897536201,1.990008308,13.61146232,14.50908555,-2747.563848,-2747.26648,-2747.583409,8.091799595,0.532282195,3.7797587,4.312040895,2.459640702,0.406563446,62.8
00005462_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c1,-84.89697266,-8.940736771,-0.29895,0.03472,-8.13484803,0.944779808,-3.595034111,9.079627838,0.711718062,1.405050754,13.84537525,3.167134846,1.810709304,1.943571682,13.52463542,14.46264893,-1399.153212,-1398.863523,-1399.128304,7.882843255,-0.677781551,4.280312403,3.602530852,1.516037536,0.659614275,40.7
00005463_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-176.0678864,48.54934692,-0.28817,0.03771,-7.841509138,1.026141894,-3.407683622,8.867651032,0.65475669,1.527284892,14.24613705,3.460473738,1.881431708,2.020555819,13.59535782,14.53963306,-1807.884696,-1807.606634,-1807.853614,7.566456307,-0.845784735,4.206120521,3.360335786,1.342312535,0.744982986,47.6
00005464_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-86.11713409,-6.924705982,-0.29217,0.03887,-7.950354738,1.057707118,-3.44632381,9.008061856,0.659251013,1.516872907,14.21199989,3.351628138,1.802078031,1.955102916,13.51600415,14.47418016,-1323.927564,-1323.644612,-1323.896226,7.699520053,-0.852750853,4.276135453,3.4233846,1.370345052,0.729743212,32.5
00005465_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C)c1,-34.49347305,108.3410568,-0.29737,0.03815,-8.091854018,1.03811491,-3.526869554,9.129968928,0.681207622,1.467981225,14.05170164,3.210128858,1.638714994,1.835515809,13.35264111,14.35459306,-861.827126,-861.53675,-861.79594,7.901537486,-0.84861472,4.375076103,3.526461383,1.421224408,0.703618651,32.9
00005466_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C2CCCCC2)c1,81.35868073,116.8301773,-0.29173,0.04286,-7.938381722,1.166280604,-3.386050559,9.104662326,0.629641055,1.588206474,14.44587702,3.363601154,1.750627298,1.926823834,13.46455341,14.44590108,-1057.190713,-1056.907,-1057.155804,7.720227928,-0.949922763,4.335075345,3.385152583,1.321690755,0.756606639,35.8
00005467_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,164.1633453,46.80056381,-0.29513,0.03923,-8.030900482,1.067503222,-3.48169863,9.098403704,0.666173196,1.501111131,14.1603227,3.271082394,1.872147621,2.002128189,13.58607374,14.52120543,-1581.663928,-1581.376953,-1581.633054,7.808991515,-0.840124764,4.324558139,3.484433376,1.403759131,0.712372926,35.3
00005468_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3COc2ccccc2)c1,-17.84045601,38.30544662,-0.29517,0.0399,-8.031988938,1.08573486,-3.473127039,9.117723798,0.661492479,1.511732986,14.19514794,3.269993938,1.73583092,1.907284202,13.44975704,14.42636145,-1168.090445,-1167.803084,-1168.058595,7.819495115,-0.86668309,4.343089103,3.476406013,1.391336728,0.718733273,33.2
00005469_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3Cc2ccccc2)c1,-19.26964569,40.72988129,-0.28887,0.04626,-7.860557118,1.258799364,-3.300878877,9.119356482,0.597399684,1.673921207,14.72690481,3.441425758,1.725686962,1.913381097,13.43961308,14.43245834,-1092.872045,-1092.591322,-1092.83316,7.638865842,-1.058115289,4.348490566,3.290375277,1.244865235,0.803299804,46
00005470_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3c2ccccc2)c1,8.040770531,37.13926697,-0.28786,0.04175,-7.833073604,1.13607595,-3.348498827,8.969149554,0.625056162,1.599856238,14.4840724,3.468909272,1.700283454,1.908346213,13.41420957,14.42742346,-1053.5491,-1053.269467,-1053.511626,7.609205416,-1.019720004,4.31446271,3.294742706,1.258016378,0.794902211,31.7
00005471_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)(C)C)c1,-63.03007126,38.20924759,-0.29178,0.03757,-7.939742292,1.022332298,-3.458704997,8.96207459,0.66740352,1.49834391,14.15124997,3.362240584,1.76653497,1.932559848,13.48046108,14.45163709,-1096.286322,-1096.003148,-1096.25397,7.705560984,-0.880343213,4.292952098,3.412608885,1.356397549,0.737246983,41
00005472_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)C)c1,-41.61168671,55.86933899,-0.29118,0.03954,-7.923415452,1.075938756,-3.423738348,8.999354208,0.65126808,1.535466009,14.27295999,3.378567424,1.743091134,1.92247175,13.45701725,14.441549,-1056.968048,-1056.685179,-1056.933626,7.697261507,-0.936670811,4.316966159,3.380295348,1.323429026,0.755612866,35.8
00005473_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-145.0315704,-22.44532394,-0.29024,0.0323,-7.897836736,0.87892822,-3.509454258,8.776764956,0.701640596,1.425231102,13.91153936,3.40414614,1.841374139,1.989142604,13.55530025,14.50821985,-1539.681808,-1539.401243,-1539.65541,7.634566441,-0.718326537,4.176446489,3.458119952,1.431670875,0.698484559,58.1
00005474_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,-138.2674561,-89.27468872,-0.30503,-0.00827,-8.300293342,-0.225038278,-4.26266581,8.075255064,1.125061665,0.888840169,12.15290631,3.001689534,1.925921594,2.012685869,13.63984771,14.53176311,-2864.073167,-2863.778521,-2864.091475,8.017730164,0.498186311,3.759771927,4.257958238,2.411078213,0.414752203,59.1
00005475_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c1,-128.5865784,2.918048143,-0.29875,0.03214,-8.12940575,0.874574396,-3.627415677,9.003980146,0.73068489,1.368579004,13.72579749,3.172577126,1.849294577,1.972447808,13.56322069,14.49152505,-1515.665799,-1515.377039,-1515.644084,7.857563864,-0.590895551,4.224229708,3.633334157,1.562547258,0.639980644,37.6
00005476_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-148.523941,29.98742485,-0.28672,0.03586,-7.802052608,0.975800804,-3.413125902,8.777853412,0.663569319,1.507001562,14.1796353,3.499930268,1.915298047,2.043331991,13.62922416,14.56240924,-1924.394985,-1924.118792,-1924.358847,7.5155982,-0.983365573,4.249481887,3.266116313,1.25515487,0.796714432,52.5
00005478_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C)c1,5.15693903,38.24794006,-0.29124,0.03907,-7.925048136,1.063149398,-3.430949369,8.988197534,0.65482615,1.527122886,14.24560589,3.37693474,1.693291809,1.891841727,13.40721792,14.41091897,-978.334693,-978.05112,-978.299971,7.716418332,-0.944834231,4.330626282,3.385792051,1.323548497,0.755544661,31.3
00005479_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)c1,-71.43868256,25.0726738,-0.29091,0.0407,-7.916068374,1.10750398,-3.404282197,9.023572354,0.642159049,1.557246607,14.34437074,3.385914502,1.794335785,1.95340281,13.5082619,14.47248006,-1173.708959,-1173.427082,-1173.676045,7.670267798,-0.89563602,4.282951909,3.387315889,1.339486081,0.746554977,35.3
00005480_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,149.3521118,64.07132721,-0.29309,0.04049,-7.975389226,1.101789586,-3.43679982,9.077178812,0.650620267,1.536994851,14.27797251,3.32659365,1.905110757,2.029296167,13.61903687,14.54837341,-1698.175549,-1697.891585,-1698.143938,7.72705799,-0.860179565,4.293618778,3.433439212,1.372793608,0.72844162,31.5
00005481_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)c1,-63.75816345,-34.34197617,-0.29509,0.0354,-8.029812026,0.96328356,-3.533264233,8.993095586,0.694085592,1.440744502,13.96240222,3.27217085,1.781926877,1.93730185,13.49585299,14.4563791,-1284.601025,-1284.31439,-1284.571742,7.799739639,-0.796831426,4.298285533,3.501454106,1.426171059,0.701178161,33.3
00005482_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)c1,-63.62728119,-34.27594376,-0.29382,0.03591,-7.995253548,0.977161374,-3.509046087,8.972414922,0.686181176,1.457341057,14.01681636,3.306729328,1.774424636,1.932778745,13.48835075,14.45185599,-1209.381973,-1209.097042,-1209.351988,7.753371413,-0.815933829,4.284652621,3.468718792,1.404082329,0.712208949,46
00005483_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)c1,-63.92829132,-53.38275909,-0.29332,0.03684,-7.981647848,1.002467976,-3.489589936,8.984115824,0.677709313,1.475558888,14.07654608,3.320335028,1.751278387,1.921103949,13.4652045,14.44018119,-1170.066247,-1169.781984,-1170.036365,7.735194198,-0.813131055,4.274162627,3.461031572,1.40129665,0.71362477,32
00005485_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)C)c1,-27.15209579,101.6428299,-0.29809,0.03129,-8.111446226,0.851444706,-3.63000076,8.962890932,0.735081215,1.360393898,13.69896147,3.19053665,1.628294947,1.833858777,13.34222106,14.35293602,-1246.203603,-1245.912734,-1246.178332,7.914952707,-0.687659289,4.301305998,3.613646709,1.517962514,0.658777796,36
00005486_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-72.54083252,-72.16825867,-0.29733,0.02994,-8.090765562,0.814709316,-3.638028123,8.905474878,0.743096174,1.345720829,13.65085376,3.211217314,1.751473446,1.912160351,13.46539956,14.4312376,-1728.922514,-1728.633902,-1728.894447,7.853536577,-0.763742364,4.30863947,3.544897106,1.458267231,0.685745369,50.2
00005487_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,145.7333527,-37.81902695,-0.30922,-0.01192,-8.414309108,-0.324359888,-4.369334498,8.08994922,1.179926069,0.847510727,12.01740192,2.887673768,1.853311302,1.970706389,13.56723742,14.48978364,-3053.312956,-3053.00289,-3053.331736,8.437329952,0.511030092,3.96314993,4.474180022,2.525552556,0.395952956,63.5
00005488_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c1,-77.8003006,-58.02207565,-0.30675,0.01706,-8.34709695,0.464226484,-3.941435233,8.811323434,0.881531124,1.134389896,12.95797559,2.954885926,1.76290267,1.895260546,13.47682879,14.41433779,-1704.90024,-1704.602511,-1704.891514,8.101622911,-0.237446676,4.169534793,3.932088117,1.854081777,0.539350536,42.7
00005489_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-186.9076385,14.9279995,-0.30039,0.02342,-8.174032446,0.637290988,-3.768370729,8.811323434,0.805816405,1.240977465,13.30743792,3.12795043,1.842177993,1.963240197,13.55610411,14.48231744,-2113.627301,-2113.336484,-2113.612676,7.913537714,-0.397966725,4.155752219,3.757785494,1.698964601,0.588593782,53.7
00005490_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-75.14037323,-48.5631218,-0.29855,0.02655,-8.12396347,0.72246267,-3.7007504,8.84642614,0.774072677,1.291868361,13.47429087,3.178019406,1.752740986,1.910462299,13.4666671,14.42953954,-1629.673845,-1629.384202,-1629.654463,7.88159153,-0.527411355,4.204501443,3.677090088,1.607918525,0.621922059,32.6
00005491_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C)c1,88.44000244,40.63729477,-0.29833,0.024,-8.117976962,0.6530736,-3.732451681,8.771050562,0.79415775,1.259195671,13.36716886,3.184005914,1.562100477,1.790657452,13.27602659,14.3097347,-1167.572653,-1167.280949,-1167.55336,7.937674226,-0.52498954,4.231331883,3.706342343,1.623244636,0.616050088,33
00005492_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)c1,47.75654602,160.8041534,-0.29743,0.03154,-8.093486702,0.858247556,-3.617619573,8.951734258,0.730985248,1.368016663,13.72395378,3.208496174,1.694405273,1.878033629,13.40833139,14.39711087,-1362.940824,-1362.651058,-1362.915958,7.884938532,-0.676638672,4.280788602,3.60414993,1.517231744,0.659095094,36.1
00005493_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,179.6440887,41.7734108,-0.29872,0.02851,-8.128589408,0.775797014,-3.676396197,8.904386422,0.758945555,1.317617572,13.55871328,3.173393468,1.829299903,1.967637816,13.54322602,14.48671506,-1887.411295,-1887.120388,-1887.389789,7.91598674,-0.585208368,4.250597554,3.665389186,1.580375196,0.632761133,31.5
00005494_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)c1,33.33115387,7.646604538,-0.30202,0.02558,-8.218387028,0.696067612,-3.761159708,8.91445464,0.793448557,1.260321152,13.37085891,3.083595848,1.677923114,1.853098616,13.39184923,14.37217586,-1473.836832,-1473.54218,-1473.817635,8.017893433,-0.522377246,4.270135339,3.747758094,1.644642337,0.608034937,31.5
00005495_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)c1,24.09876251,5.111524105,-0.29863,0.02881,-8.126140382,0.783960434,-3.671089974,8.910100816,0.756270994,1.322277343,13.57399099,3.175842494,1.667656463,1.855758793,13.38158258,14.37483604,-1398.620891,-1398.329892,-1398.598376,7.918490189,-0.612664671,4.26557743,3.652912759,1.564122542,0.639336096,31.5
00005496_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)c1,16.64726448,-11.99726868,-0.29966,0.02523,-8.154168124,0.686543622,-3.733812251,8.840711746,0.788474635,1.268271617,13.39692563,3.147814752,1.639404386,1.834653786,13.3533305,14.35373103,-1359.300959,-1359.009047,-1359.28081,7.943334197,-0.548282499,4.245808348,3.697525849,1.610022908,0.621109175,32
00005497_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)(C)C)c1,4.611951828,178.4010315,-0.29874,0.03287,-8.129133636,0.894438718,-3.617347459,9.023572354,0.72505667,1.379202539,13.76062825,3.17284924,1.65883931,1.854238182,13.37276543,14.37331543,-925.165486,-924.873774,-925.139194,7.937891917,-0.715442129,4.326667023,3.611224894,1.507042854,0.663551138,37.1
00005498_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)C)c1,-26.88739014,101.7636871,-0.29902,0.03148,-8.136752828,0.856614872,-3.640068978,8.9933677,0.736659648,1.357478997,13.68940456,3.165230048,1.629443791,1.837161917,13.34336991,14.35623916,-885.849529,-885.557238,-885.824185,7.953647317,-0.689645722,4.321646519,3.632000798,1.52620416,0.655220334,34.7
00005499_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-74.25823975,-68.23016357,-0.2982,0.0273,-8.11443948,0.74287122,-3.68578413,8.8573107,0.766880892,1.303983462,13.51401193,3.187543396,1.751417356,1.914629946,13.46534347,14.43370719,-1368.564743,-1368.274922,-1368.543083,7.886435159,-0.589398924,4.237917042,3.648518118,1.570545662,0.636721379,35.7
00005500_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,145.8163452,-37.83374405,-0.30995,-0.01164,-8.43417343,-0.316740696,-4.375457063,8.117432734,1.179229021,0.848011694,12.01904442,2.867809446,1.852065658,1.953960376,13.56599177,14.47303762,-2692.955466,-2692.654886,-2692.973521,8.179202612,0.491301827,3.843950393,4.33525222,2.444674084,0.409052481,63.6
00005502_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-187.7750092,25.14944649,-0.29883,0.03222,-8.131582662,0.876751308,-3.627415677,9.00833397,0.730331743,1.369240773,13.7279672,3.170400214,1.842361564,1.971768849,13.55628768,14.4908461,-1753.28053,-1752.990829,-1753.256573,7.883169791,-0.65190351,4.267536651,3.615633141,1.531656794,0.652887777,48.1
00005503_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-71.87670898,-68.73608398,-0.30088,0.02995,-8.187366032,0.81498143,-3.686192301,9.002347462,0.754692803,1.325042449,13.58305678,3.114616844,1.753493774,1.908852734,13.46741989,14.42792998,-1269.314041,-1269.021557,-1269.292436,7.958899118,-0.587902297,4.273400707,3.68549841,1.589237643,0.629232516,36.6
00005504_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C)c1,88.8644104,40.74045181,-0.29898,0.03244,-8.135664372,0.882737816,-3.626463278,9.018402188,0.729133367,1.371491205,13.73534555,3.166318504,1.563233214,1.797587561,13.27715933,14.31666481,-807.212961,-806.920044,-807.185751,7.970681654,-0.740422194,4.355551924,3.61512973,1.500287816,0.666538773,31.6
00005505_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)c1,47.60497284,159.9886017,-0.29837,0.03246,-8.119065418,0.883282044,-3.617891687,9.002347462,0.72698484,1.375544502,13.74863486,3.182917458,1.695046421,1.88018525,13.40897254,14.3992625,-1002.585447,-1002.294216,-1002.559708,7.924803233,-0.700394225,4.312598729,3.612204504,1.51277944,0.661034896,34.4
00005506_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,179.5910797,41.65061569,-0.2994,0.03195,-8.14709316,0.86940423,-3.638844465,9.01649739,0.734275654,1.361886363,13.70385473,3.154889716,1.829864939,1.969355093,13.54379105,14.48843234,-1527.053702,-1526.761638,-1527.028863,7.94747033,-0.675903965,4.311687147,3.635783183,1.532917266,0.652350927,31.6
00005507_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)c1,33.32542038,7.636658192,-0.29853,0.03368,-8.123419242,0.916479952,-3.603469645,9.039899194,0.718204551,1.392360991,13.80377008,3.178563634,1.677320005,1.866767825,13.39124612,14.38584507,-1113.48152,-1113.190001,-1113.454617,7.932640117,-0.732068294,4.332354205,3.600285911,1.495960167,0.668466997,31.6
00005508_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)c1,24.13341331,4.981599808,-0.29993,0.03167,-8.161515202,0.861785038,-3.649865082,9.02330024,0.738173105,1.354695793,13.68027943,3.140467674,1.66837071,1.856617101,13.38229682,14.37569435,-1038.265478,-1037.972701,-1038.240418,7.966872058,-0.681917684,4.324394871,3.642477187,1.534045855,0.651870996,33.1
00005509_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)c1,16.71456146,-12.20386314,-0.29993,0.03087,-8.161515202,0.840015918,-3.660749642,9.00153112,0.744378249,1.343403037,13.64325455,3.140467674,1.639420254,1.839146475,13.35334637,14.35822372,-998.944698,-998.651985,-998.920371,7.965130528,-0.661971728,4.313551128,3.6515794,1.545598014,0.646998761,36.1
00005510_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)(C)C)c1,-42.64623642,59.28856659,-0.29207,0.04102,-7.947633598,1.116211628,-3.415710985,9.063845226,0.643605514,1.553746788,14.33289609,3.354349278,1.743105263,1.91922995,13.45703138,14.4383072,-1056.967711,-1056.68423,-1056.934818,7.713914883,-0.89506458,4.304489732,3.409425152,1.350239005,0.740609623,36.9
00005511_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)C)c1,-19.79820061,43.82989883,-0.29272,0.04155,-7.965321008,1.13063367,-3.417343669,9.095954678,0.641946787,1.557761517,14.34605895,3.336661868,1.718765203,1.902624647,13.43269132,14.42170189,-1017.649366,-1017.365049,-1017.616219,7.736663614,-0.901976276,4.319319945,3.417343669,1.351860698,0.739721187,39.5
00005512_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-144.7606964,-24.98821831,-0.2922,0.03357,-7.95117108,0.913486698,-3.518842191,8.864657778,0.698405436,1.43183307,13.93318484,3.350811796,1.821037451,1.968848751,13.53496357,14.487926,-1500.366882,-1500.084291,-1500.339166,7.689696737,-0.754191162,4.22194395,3.467752788,1.424143657,0.702176353,47.1
00005513_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1,-137.6000366,-93.47423553,-0.30019,-0.01809,-8.168590166,-0.492254226,-4.330422196,7.67633594,1.221452301,0.818697545,11.92293386,3.13339271,1.912715795,2.010513882,13.62664191,14.52959113,-2824.752417,-2824.462759,-2824.777741,7.881999701,0.689101494,3.596449104,4.285550597,2.553344061,0.391643263,37.7
00005514_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)c1,-144.5907288,-20.48725891,-0.28887,0.03704,-7.860557118,1.007910256,-3.426323431,8.868467374,0.661878302,1.510851764,14.19225873,3.441425758,1.829637615,1.978844837,13.54356373,14.49792208,-1476.338494,-1476.059558,-1476.307704,7.59023907,-0.837839006,4.214039038,3.376200032,1.352470463,0.739387682,51.4
00005515_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)c1,-149.0955048,26.93430519,-0.29267,0.03956,-7.963960438,1.076482984,-3.443738727,9.040443422,0.655904576,1.524612019,14.23737366,3.338022438,1.89956123,2.019583053,13.61348735,14.5386603,-1885.083215,-1884.801052,-1885.046682,7.678050258,-0.994114076,4.336082167,3.341968091,1.287885041,0.776466818,48.1
00005516_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-144.0847015,-21.7782383,-0.29119,0.03703,-7.923687566,1.007638142,-3.458024712,8.931325708,0.669437847,1.493790655,14.13632149,3.37829531,1.821788568,1.976431216,13.53571468,14.49550846,-1401.111681,-1400.830083,-1401.080251,7.662675817,-0.855254302,4.25896506,3.403710758,1.360101194,0.735239411,55.2
00005517_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C)c1,26.0711422,6.210633755,-0.29247,0.04198,-7.958518158,1.142334572,-3.408091793,9.10085273,0.638131943,1.567074037,14.37659135,3.343464718,1.665696397,1.870749969,13.37962251,14.38982721,-939.015822,-938.731163,-938.981402,7.745969913,-0.936616388,4.34129315,3.404676762,1.33506578,0.749026763,33.2
00005518_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)c1,-64.60076141,35.77851486,-0.29117,0.04221,-7.923143338,1.148593194,-3.387275072,9.071736532,0.632383468,1.581319011,14.4232955,3.378839538,1.773067706,1.941808371,13.48699382,14.46088562,-1134.385339,-1134.102913,-1134.351012,7.685206856,-0.934085728,4.309646292,3.375560564,1.321965696,0.756449281,35.9
00005519_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)c1,152.7009125,66.08865356,-0.29357,0.03976,-7.988450698,1.081925264,-3.453262717,9.070375962,0.657361031,1.521234074,14.22629859,3.313532178,1.888936826,2.018571691,13.60286294,14.53764894,-1658.855922,-1658.57134,-1658.825188,7.743874635,-0.836315168,4.290094901,3.453779734,1.390248319,0.719295961,39
00005520_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)c1,-59.07191467,-55.16334534,-0.29566,0.03791,-8.045322524,1.031584174,-3.506869175,9.076906698,0.677440665,1.476144041,14.07846458,3.256660352,1.759721992,1.921672231,13.47364811,14.44074948,-1245.28239,-1244.995159,-1245.252826,7.815957633,-0.80447783,4.310217732,3.505739902,1.425706661,0.701406557,31.5
00005521_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)c1,-62.98221588,-53.83833694,-0.29319,0.04014,-7.978110366,1.092265596,-3.442922385,9.070375962,0.653430166,1.53038542,14.25630257,3.32387251,1.751136188,1.922056962,13.4650623,14.44113421,-1170.066148,-1169.781747,-1170.03401,7.738949371,-0.874519973,4.306734672,3.432214699,1.36763681,0.731188275,33.2
00005522_LB-C,Cc1cc(C)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)c1,-46.20471573,-78.75718689,-0.29357,0.03637,-7.988450698,0.989678618,-3.49938604,8.978129316,0.681974063,1.466331425,14.04629254,3.313532178,1.727491834,1.904789842,13.44141795,14.42386709,-1130.746544,-1130.461778,-1130.716395,7.748881532,-0.820396499,4.284639016,3.464242517,1.400465264,0.714048414,31.9
00005523_LB-C,Cc1cc(C)cc(N2[C]N3C=CC=CC3=N2)c1,70.01395416,-97.30948639,-0.29508,-0.00248,-8.029539912,-0.067484272,-4.048512092,7.96205564,1.02928508,0.971548135,12.424076,3.272442964,1.532975116,1.722874664,13.24690123,14.24195191,-705.527192,-705.236261,-705.532324,7.916639813,0.139648905,3.888495454,4.028144359,2.086404262,0.479293499,30.9
00005524_LB-C,Cc1cc(C)cc(N2[C]N3CCCC3=N2)c1,124.5821152,4.941876888,-0.29107,0.04244,-7.920422198,1.154851816,-3.382785191,9.075274014,0.630462267,1.586137749,14.43909441,3.381560678,1.522495117,1.79904899,13.23642123,14.31812624,-668.64406,-668.358609,-668.606807,7.767521341,-1.013706284,4.390613813,3.376907529,1.298623033,0.770046406,29.9
00005525_LB-C,Cc1cc(C)cc(N2[C]N3CCOC3=N2)c1,110.2352219,-47.04111481,-0.29017,0.04308,-7.895931938,1.172267112,-3.361832413,9.06819905,0.623162169,1.604718724,14.50001475,3.406050938,1.498053481,1.766641361,13.2119796,14.28571861,-704.537235,-704.251756,-704.476566,7.768283261,-1.650888427,4.709585844,3.058697417,0.993253993,1.006791825,29.7
00005526_LB-C,Cc1cc(C)cc(N2[C]N3CCOCC3=N2)c1,123.4193649,13.85788536,-0.2968,0.03969,-8.07634352,1.080020466,-3.498161527,9.156363986,0.668231084,1.496488301,14.1451661,3.225639356,1.53708487,1.78567216,13.25101099,14.30474941,-743.862932,-743.571747,-743.828614,7.923551509,-0.933840825,4.428696167,3.494855342,1.378962724,0.725182764,30.7
00005527_LB-C,Cc1cc(C)cc(N2[C]N3CC[C@@H](C#N)C3=N2)c1,125.5566254,0.843814671,-0.30323,0.03115,-8.251312822,0.84763511,-3.701838856,9.098947932,0.753032714,1.327963555,13.59263404,3.050670054,1.541674525,1.766817559,13.25560064,14.28589481,-760.874438,-760.577259,-760.84904,8.086656641,-0.691115137,4.388885889,3.697770752,1.557742543,0.641954606,29.7
00005528_LB-C,Cc1cc(C)cc(N2[C]N3CC[C@@H](C(C)C)C3=N2)c1,-27.81146622,102.7783356,-0.29124,0.04324,-7.925048136,1.176620936,-3.3742136,9.101669072,0.625452174,1.598843271,14.48075125,3.37693474,1.626073569,1.851970791,13.33999968,14.37104804,-786.59621,-786.31178,-786.55955,7.739738502,-0.997569924,4.368654213,3.371084289,1.300653328,0.768844379,29.8
00005529_LB-C,Cc1cc(C)cc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)c1,78.61292267,3.227683544,-0.29979,0.03436,-8.157705606,0.934983704,-3.611360951,9.09268931,0.717165597,1.394378096,13.81038344,3.14427727,1.564095994,1.79317656,13.27802211,14.31225381,-1005.747535,-1005.453712,-1005.718735,7.995335182,-0.78368832,4.389511751,3.605823431,1.481026063,0.675207564,29.8
00005531_LB-C,Cc1cc(C)cc(N2[C]N3CC[C@@H](CCO)C3=N2)c1,30.5111599,81.54557037,-0.29345,0.04105,-7.98518533,1.11702797,-3.43407868,9.1022133,0.647803781,1.543677313,14.29988191,3.316797546,1.606197894,1.833404947,13.32012401,14.35248219,-822.500529,-822.213552,-822.465734,7.809045938,-0.946820663,4.3779333,3.431112637,1.344530983,0.743753779,29.9
00005532_LB-C,Cc1cc(C)cc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)c1,24.72217941,6.513417244,-0.29148,0.037,-7.931578872,1.0068218,-3.462378536,8.938400672,0.670593407,1.491216569,14.12788198,3.370404004,1.666267147,1.873883057,13.38019326,14.3929603,-939.012637,-938.728435,-938.978515,7.733534303,-0.928507391,4.331020847,3.402513456,1.33653222,0.748204933,29.9
00005533_LB-C,Cc1cc(C)cc(N2[C]N3CC[C@@H](Cl)C3=N2)c1,127.5746155,4.387450218,-0.29897,0.02938,-8.135392258,0.799470932,-3.667960663,8.93486319,0.752889839,1.32821556,13.59346027,3.166590618,1.525398278,1.770380128,13.23932439,14.28945737,-1128.248919,-1127.956064,-1128.223987,7.968994547,-0.678434625,4.323714586,3.645279961,1.536649301,0.650766573,29.7
00005534_LB-C,Cc1cc(C)cc(N2[C]N3CC[C@@H](F)C3=N2)c1,128.2893677,5.068974972,-0.30002,0.0311,-8.163964228,0.84627454,-3.658844844,9.010238768,0.742885174,1.346103052,13.65210693,3.138018648,1.526421576,1.77356659,13.24034769,14.29264384,-767.893368,-767.598992,-767.866841,8.010383086,-0.721836808,4.366109947,3.644273139,1.520887801,0.657510698,29.7
00005535_LB-C,Cc1cc(C)cc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)c1,14.51775551,-11.5123415,-0.29294,0.04109,-7.971307516,1.118116426,-3.426595545,9.089423942,0.645891153,1.548248485,14.31486914,3.33067536,1.636811268,1.853085606,13.35073738,14.37216285,-899.693839,-899.408281,-899.659611,7.770432961,-0.931391799,4.35091238,3.419520581,1.343755054,0.744183247,29.8
00005536_LB-C,Cc1cc(C)cc(N2[C]OC(C#N)=N2)c1,123.4257889,-116.7699509,-0.32958,-0.02244,-8.968333212,-0.610623816,-4.789478514,8.357709396,1.37233202,0.728686634,11.62782044,2.333649664,1.470422399,1.601987806,13.18434851,14.12106505,-663.983639,-663.658095,-664.004707,8.858508002,0.573289775,4.142609113,4.715898888,2.68426271,0.372541777,28
00005537_LB-C,Cc1cc(C)cc(N2[C]OC(C(C)C)=N2)c1,118.2215347,21.50696182,-0.3078,0.03372,-8.37566892,0.917568408,-3.729050256,9.293237328,0.748168551,1.336597213,13.6209407,2.926313956,1.541698465,1.74519692,13.25562458,14.26427417,-689.719758,-689.416407,-689.671218,8.254605401,-1.320841356,4.787723379,3.466882023,1.255217774,0.796674506,28.1
00005538_LB-C,Cc1cc(C)cc(N2[C]OC(C(F)(F)F)=N2)c1,115.579628,-111.8423157,-0.32651,0.01388,-8.884794214,0.377694232,-4.253549991,9.262488446,0.976664513,1.023893043,12.59569613,2.417188662,1.471692005,1.636381236,13.18561812,14.15545848,-908.850995,-908.528029,-908.839077,8.788357012,-0.324305465,4.556331239,4.232025774,1.965401681,0.508801844,27.8
00005539_LB-C,Cc1cc(C)cc(N2[C]OC(CCO)=N2)c1,109.9483337,-39.40909576,-0.31421,0.02758,-8.550093994,0.750490412,-3.899801791,9.300584406,0.81760744,1.223080847,13.24876134,2.751888882,1.518340572,1.70716676,13.23226669,14.22624401,-725.625586,-725.315481,-725.58227,8.438391197,-1.178689002,4.8085401,3.629851097,1.37004358,0.729903789,28.1
00005540_LB-C,Cc1cc(C)cc(N2[C]OC(Cc3ccccc3)=N2)c1,68.05291748,-53.34440231,-0.3089,0.03142,-8.40560146,0.854982188,-3.775309636,9.260583648,0.769549922,1.299460856,13.49918393,2.896381416,1.590157436,1.767695537,13.30408355,14.28677278,-842.133484,-841.829724,-842.10697,8.265734864,-0.72148306,4.493608962,3.772125902,1.583241215,0.631615695,28.1
00005541_LB-C,Cc1cc(C)cc(N2[C]OC(Cl)=N2)c1,123.6090775,-117.1322174,-0.31842,0.02269,-8.664653988,0.617426666,-4.023613661,9.282080654,0.872081783,1.146681446,12.99827517,2.637328888,1.414669108,1.625963131,13.12859522,14.14504038,-1031.36218,-1031.047273,-1031.323306,8.56906034,-1.057815964,4.813438152,3.755622188,1.465137556,0.682529771,28
00005542_LB-C,Cc1cc(C)cc(N2[C]OC(F)=N2)c1,123.5758514,-117.0820007,-0.31969,0.01927,-8.699212466,0.524363678,-4.087424394,9.223576144,0.905670312,1.104154554,12.85884478,2.60277041,1.431319879,1.628513679,13.14524599,14.14759092,-671.008563,-670.691267,-670.992221,8.634068374,-0.444688699,4.539378537,4.094689838,1.846781969,0.541482436,28.2
00005543_LB-C,Cc1cc(C)cc(N2[C]OC(c3ccccc3)=N2)c1,73.59403992,-74.90429688,-0.30412,-0.00027,-8.275530968,-0.007347078,-4.141439023,8.26818389,1.03719979,0.964134403,12.39976903,3.026451908,1.568936926,1.720923433,13.28286304,14.24000068,-802.819526,-802.520333,-802.824514,8.1414604,0.135730463,4.002864968,4.138595432,2.139464144,0.467406758,28.1
00005544_LB-C,Cc1cc(C)cc(N2[C]OC=N2)c1,123.4251404,-117.4041138,-0.31583,0.02811,-8.594176462,0.764912454,-3.914632004,9.359088916,0.818687795,1.221466848,13.24346962,2.707806414,1.416479179,1.649565176,13.13040529,14.16864242,-571.758058,-571.44481,-571.713432,8.523916627,-1.214335936,4.869126282,3.654790345,1.371651883,0.729047955,27.9
00005545_LB-C,Cc1cc(C)cc(N2[C]SC(C#N)=C2C#N)c1,128.9358978,-102.3738327,-0.33653,-0.04474,-9.157452442,-1.217438036,-5.187445239,7.940014406,1.694555371,0.590125302,11.17352764,2.144530434,1.530948654,1.563071551,13.24487477,14.0821488,-1063.166359,-1062.834888,-1063.214115,9.019789969,1.299507618,3.860141176,5.159648794,3.448316327,0.289996597,29.1
00005546_LB-C,Cc1cc(C)cc(N2[C]SC(C(C)C)=C2C(C)C)c1,39.56308746,126.4287491,-0.29537,0.04381,-8.037431218,1.192131434,-3.422649892,9.229562652,0.634620118,1.575745822,14.40502302,3.264551658,1.647526565,1.837319288,13.36145268,14.35639653,-1114.605423,-1114.309228,-1114.568133,8.059880623,-1.014713106,4.537296864,3.522583758,1.367399655,0.731315089,28.3
00005547_LB-C,Cc1cc(C)cc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)c1,92.16471863,-25.74848366,-0.32842,0.00153,-8.936767988,0.041633442,-4.447567273,8.97840143,1.101579986,0.907787008,12.21502618,2.365214888,1.532494062,2.000590063,13.24642018,14.51966731,-1552.888977,-1552.565892,-1552.891491,8.791595169,0.06840946,4.361592855,4.430002314,2.249742371,0.44449534,28.6
00005548_LB-C,Cc1cc(C)cc(N2[C]SC(CCO)=C2CCO)c1,33.62427902,110.4985046,-0.29601,0.04167,-8.054846514,1.133899038,-3.460473738,9.188745552,0.651605729,1.534670362,14.27035135,3.247136362,1.607788782,3.138505256,13.3217149,15.6575825,-1186.420187,-1186.135415,-1186.385165,7.749044801,-0.952997651,4.351021226,3.398023575,1.326879785,0.753647777,28.5
00005549_LB-C,Cc1cc(C)cc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)c1,-51.65336609,-42.50562286,-0.29959,0.0389,-8.152263326,1.05852346,-3.546869933,9.210786786,0.682910516,1.464320692,14.03970007,3.14971955,1.719794225,1.841295938,13.43372034,14.36037318,-1419.445646,-1419.14988,-1419.412592,8.048206932,-0.899445616,4.473826274,3.574380658,1.427882567,0.700337705,27.5
00005550_LB-C,Cc1cc(C)cc(N2[C]SC(Cl)=C2Cl)c1,130.1761627,-106.0468597,-0.31729,0.02841,-8.633905106,0.773075874,-3.930414616,9.40698098,0.821100791,1.217877282,13.23170072,2.66807777,1.436522125,1.566361449,13.15044824,14.08543869,-1797.907931,-1797.586096,-1797.885035,8.757580919,-0.623032214,4.690306567,4.067274352,1.763501002,0.567053832,28.5
00005551_LB-C,Cc1cc(C)cc(N2[C]SC(F)=C2F)c1,128.8297577,-107.0852203,-0.32017,0.02279,-8.712273938,0.620147806,-4.046063066,9.332421744,0.877083504,1.140142296,12.97683564,2.589708938,1.443005586,2.070593181,13.1569317,14.58967043,-1077.184841,-1076.868503,-1077.144974,8.607999853,-1.084836884,4.846418369,3.761581485,1.459788878,0.685030565,29.4
00005552_LB-C,Cc1cc(C)cc(N2[C]SC(c3ccccc3)=C2c2ccccc2)c1,-43.21091843,-46.18757629,-0.29338,0.01322,-7.983280532,0.359734708,-3.811772912,8.34301524,0.870765084,1.148415363,13.00396006,3.318702344,1.672770157,1.998980469,13.38669627,14.51805772,-1340.81189,-1340.520991,-1340.806742,7.915769049,-0.140084287,4.027926668,3.887842381,1.876314991,0.532959554,29
00005553_LB-C,Cc1cc(C)cc(N2[C]SC=C2)c1,127.4244308,-103.9521408,-0.30721,0.03274,-8.359614194,0.890901236,-3.734356479,9.25051543,0.753764394,1.3266745,13.58840769,2.942368682,1.429236544,2.72262931,13.14316266,15.24170656,-878.701977,-878.400644,-878.673533,8.199692796,-0.774001062,4.486846929,3.712845867,1.536181717,0.650964654,29.7
00005554_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(C#N)=C2C#N)cc1,50.55313492,-70.26464081,-0.32464,-0.02775,-8.833908896,-0.75511635,-4.794512623,8.078792546,1.422697214,0.70289025,11.54324337,2.46807398,1.635302742,1.695210072,13.34922886,14.21428732,-951.384118,-951.064876,-951.418698,8.687021759,0.940970212,3.873025773,4.813995985,2.991789715,0.334248091,34.6
00005555_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(C#N)=N2)cc1,71.50032043,-79.10069275,-0.31003,-0.00597,-8.436350342,-0.162452058,-4.2994012,8.273898284,1.117058129,0.895208561,12.17378597,2.865632534,1.59364153,1.708042109,13.30756765,14.22711935,-875.18315,-874.878616,-875.195078,8.286796488,0.324577579,3.981109454,4.305687033,2.328363619,0.429486182,34.6
00005556_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(C(C)C)=C2C(C)C)cc1,-48.11011887,51.63761902,-0.28598,0.04884,-7.781916172,1.329004776,-3.226455698,9.110920948,0.57129331,1.750414336,14.97769829,3.520066704,1.739291101,1.936921736,13.45321722,14.45599898,-1002.815372,-1002.542578,-1002.768859,7.423106652,-1.265683848,4.34439525,3.078711402,1.090884156,0.916687619,33.1
00005557_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(C(C)C)=N2)cc1,27.72954369,4.487281322,-0.29054,0.03725,-7.906000156,1.01362465,-3.446187753,8.919624806,0.665734842,1.502099539,14.16356333,3.39598272,1.659263209,1.806545959,13.37318932,14.32562321,-900.911368,-900.62753,-900.87975,7.723629353,-0.860370045,4.291999699,3.431629654,1.371864272,0.728935085,33.7
00005558_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(C(F)(F)F)=C2C(F)(F)F)cc1,10.56496143,-59.79734421,-0.31984,0.01681,-8.703294176,0.457423634,-4.122935271,9.16071781,0.927798214,1.07782057,12.77250511,2.5986887,1.646560314,1.697192273,13.36048643,14.21626952,-1441.10349,-1440.785563,-1441.094334,8.651238768,-0.249147578,4.450193173,4.201045595,1.98292337,0.504305923,34.2
00005559_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(C(F)(F)F)=N2)cc1,67.24887085,-77.64428711,-0.30713,0.02367,-8.357437282,0.644093838,-3.856671722,9.00153112,0.826188155,1.210378041,13.2071134,2.944545594,1.600597533,1.732282171,13.31452365,14.25135942,-1120.04687,-1119.745033,-1120.029275,8.213407342,-0.478784583,4.346095962,3.867311379,1.72063588,0.581180488,34
00005560_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(CCO)=C2CCO)cc1,6.709887981,30.27810669,-0.28823,0.05,-7.843141822,1.36057,-3.241285911,9.203711822,0.570744421,1.752097721,14.9832175,3.458841054,1.709744299,1.935778718,13.42367041,14.45485596,-1074.632908,-1074.356138,-1074.589419,7.531299178,-1.183396575,4.357347876,3.173951302,1.155974592,0.865070917,33.3
00005561_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(CCO)=N2)cc1,29.98617935,-16.27875519,-0.29379,0.03111,-7.994437206,0.846546654,-3.573945276,8.84098386,0.722379151,1.384314592,13.77738883,3.30754567,1.643100889,1.785537224,13.357027,14.30461447,-936.816203,-936.52872,-936.790491,7.822814906,-0.699659517,4.261237211,3.561577695,1.48839821,0.671863211,33.8
00005562_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(Cc3ccccc3)=C2Cc2ccccc2)cc1,-121.9427261,-9.043646812,-0.28807,0.04164,-7.838787998,1.133082696,-3.352852651,8.971870694,0.626492583,1.59618809,14.47204587,3.463194878,1.802413372,2.029388263,13.51633949,14.54846551,-1307.661293,-1307.388575,-1307.625694,7.421038585,-0.968698629,4.194868607,3.226169978,1.240583878,0.806072058,32.4
00005563_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(Cc3ccccc3)=N2)cc1,-38.03134918,-96.43460846,-0.29139,0.03588,-7.929129846,0.976345032,-3.476392407,8.905474878,0.67853227,1.473769258,14.07067852,3.37285303,1.696178696,1.831470107,13.41010481,14.35054735,-1053.329153,-1053.04511,-1053.298627,7.72920769,-0.830655196,4.279931443,3.449276247,1.389917898,0.719466957,32.9
00005564_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(Cl)=C2Cl)cc1,70.12115479,-78.12014771,-0.30121,0.04114,-8.196345794,1.119476996,-3.538434399,9.31582279,0.6720028,1.488089038,14.11762793,3.105637082,1.572832783,1.713004926,13.2867589,14.23208217,-1686.121443,-1685.826903,-1686.085955,8.014845756,-0.965678163,4.49026196,3.524583796,1.38329245,0.722912931,34.1
00005565_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(Cl)=N2)cc1,71.94006348,-79.01356506,-0.29901,0.032,-8.136480714,0.8707648,-3.632857957,9.007245514,0.732613367,1.364976459,13.71398604,3.165502162,1.566547693,1.717693272,13.28047381,14.23677052,-1242.556462,-1242.263052,-1242.530084,7.984096874,-0.717782309,4.350939592,3.633157282,1.516894404,0.65924167,34.1
00005566_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(F)=C2F)cc1,67.46547699,-77.66921234,-0.30177,0.03574,-8.211584178,0.972535436,-3.619524371,9.184119614,0.713239658,1.402053277,13.8355476,3.090398698,1.575136552,1.706201945,13.28906267,14.22527919,-965.398937,-965.101005,-965.350767,8.107146825,-1.310773138,4.708959981,3.398186843,1.226138454,0.815568582,35
00005567_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(F)=N2)cc1,71.87458038,-79.033638,-0.29989,0.02884,-8.160426746,0.784776776,-3.687824985,8.945203522,0.760186903,1.315465968,13.55165894,3.14155613,1.568064277,1.715889822,13.28199039,14.23496707,-882.201625,-881.906318,-882.177794,8.0357169,-0.648474873,4.342095887,3.693621013,1.570996651,0.636538595,34.5
00005568_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(c3ccccc3)=C2c2ccccc2)cc1,-79.06102753,-63.63872528,-0.28744,0.02807,-7.821644816,0.763823998,-3.528910409,8.585468814,0.725249194,1.378836417,13.75942786,3.48033806,1.759654173,1.903962437,13.47358029,14.42303968,-1229.024537,-1228.751187,-1229.005093,7.43823619,-0.529098462,3.983667326,3.454568864,1.497871818,0.667613869,34.6
00005569_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C(c3ccccc3)=N2)cc1,-27.69140625,-42.9079628,-0.28958,0.01601,-7.879877212,0.435654514,-3.722111349,8.315531726,0.833026278,1.200442322,13.17453775,3.422105664,1.672032632,1.802752821,13.38595875,14.32183007,-1014.009837,-1013.727646,-1014.001564,7.678812177,-0.225119912,3.951966045,3.726846133,1.757274979,0.569062903,34.2
00005570_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)C=C2)cc1,67.72777557,-53.83450317,-0.2957,0.03929,-8.04641098,1.069135906,-3.488637537,9.115546886,0.667573324,1.497962792,14.15000042,3.255571896,1.570892845,2.532778461,13.28481896,15.05185571,-766.915563,-766.625618,-766.869859,7.889809373,-1.243669826,4.566739599,3.323069774,1.209045587,0.827098672,35.4
00005571_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)CC2)cc1,36.10933685,-6.294926643,-0.26685,0.03675,-7.26136209,1.00001895,-3.13067157,8.26138104,0.593188017,1.685806137,14.76587123,4.040620786,1.596502667,1.930812744,13.31042878,14.44988999,-768.130814,-767.870385,-768.101451,7.086637691,-0.799008338,3.942823014,3.143814676,1.253362208,0.797853959,37.5
00005572_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)N=C2)cc1,71.92868805,-78.94019318,-0.29667,0.03172,-8.072806038,0.863145608,-3.604830215,8.935951646,0.727107833,1.375311823,13.74787199,3.229176838,1.56590097,1.72722043,13.27982708,14.24629768,-782.952911,-782.660809,-782.925986,7.948504363,-0.732666945,4.340585654,3.607918709,1.499460954,0.666906329,34.8
00005573_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)N=N2)cc1,72.84339142,-80.05544281,-0.30709,0.0185,-8.356348826,0.5034109,-3.926468963,8.859759726,0.870066401,1.149337566,13.00698363,2.94563405,1.559958841,1.662733019,13.27388496,14.18181026,-798.965575,-798.659958,-798.952117,8.316266434,-0.366211021,4.341238727,3.975027706,1.819854454,0.549494493,34.4
00005574_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)[C@@H](C#N)[C@@H]2C#N)cc1,58.00328445,-27.71956444,-0.29281,0.01392,-7.967770034,0.378782688,-3.794493673,8.346552722,0.862522691,1.159389788,13.03994125,3.334212842,1.632342939,1.801580038,13.34626905,14.32065728,-952.587383,-952.301268,-952.582558,7.785589711,-0.131295005,3.958442358,3.827147353,1.850103593,0.540510274,37.7
00005575_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)[C@@H](C(C)C)[C@@H]2C(C)C)cc1,-55.37610245,27.85763741,-0.26485,0.04335,-7.20693929,1.17961419,-3.01366255,8.38655348,0.541471654,1.846818745,15.29377369,4.095043586,1.756749108,1.988934323,13.47067522,14.50801157,-1004.037083,-1003.782669,-1004.002465,6.92296112,-0.942004245,3.932482682,2.990478437,1.137063022,0.879458729,38.2
00005576_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc1,-7.923737526,-44.69863129,-0.28653,0.03035,-7.796882442,0.82586599,-3.485508226,8.622748432,0.704460283,1.419526444,13.89283584,3.505100434,1.661812886,1.825426245,13.375739,14.34450349,-1442.332568,-1442.052655,-1442.310527,7.616824608,-0.599766467,4.108295538,3.50852907,1.498160992,0.667485007,37.3
00005577_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)[C@@H](C)[C@@H]2C)cc1,16.63340569,19.84526253,-0.26485,0.03744,-7.20693929,1.018794816,-3.094072237,8.225734106,0.581910556,1.718477162,14.87298777,4.095043586,1.657260649,1.962046204,13.37118676,14.48112345,-846.770314,-846.513507,-846.741105,6.988078,-0.794817783,3.891447891,3.096630109,1.232075862,0.811638334,37.7
00005578_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)[C@@H](CCO)[C@@H]2CCO)cc1,-11.87149048,40.65419006,-0.26383,0.03838,-7.179183662,1.044373532,-3.067405065,8.223557194,0.572074445,1.748024246,14.96986204,4.122799214,1.727028684,1.983648685,13.4409548,14.50272593,-1075.844712,-1075.590032,-1075.815547,6.930199352,-0.793620481,3.861909917,3.068289435,1.218878775,0.820426133,37.6
00005579_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc1,-133.2980652,-1.015293241,-0.26426,0.03609,-7.190884564,0.982059426,-3.104412569,8.17294399,0.589590325,1.696092962,14.79959803,4.111098312,1.816092139,2.047307966,13.53001825,14.56638521,-1308.876357,-1308.623534,-1308.850523,6.879667782,-0.702979308,3.791323545,3.088344237,1.257854944,0.795004229,40.4
00005580_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)[C@@H](Cl)[C@@H]2Cl)cc1,67.67705536,-54.05935287,-0.28769,0.01316,-7.828447666,0.358102024,-3.735172821,8.18654969,0.852099879,1.173571344,13.08643747,3.47353521,1.610523845,1.791891851,13.32444996,14.3109691,-1687.350793,-1687.069416,-1687.347949,7.656662098,-0.077389222,3.86702566,3.789636438,1.856897988,0.538532545,37.3
00005581_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)[C@@H](F)[C@@H]2F)cc1,67.7309494,-54.84951401,-0.2878,0.02514,-7.83144092,0.684094596,-3.573673162,8.515535516,0.749872973,1.333559197,13.61098014,3.470541956,1.605652103,1.785630832,13.31957822,14.30470808,-966.645065,-966.361975,-966.628664,7.703275226,-0.446294171,4.074784699,3.628490527,1.615538547,0.618988635,36.8
00005582_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1,-117.7765579,-38.8903656,-0.26699,0.03012,-7.265171686,0.819607368,-3.222782159,8.084779054,0.6423382,1.556812284,14.34294675,4.03681119,1.774598653,2.009658718,13.48852477,14.52873596,-1230.239056,-1229.983376,-1230.217514,6.957410752,-0.586187979,3.771799365,3.185611387,1.345262423,0.743349389,38.2
00005583_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)[C@@H]3CCCC[C@H]32)cc1,-16.97274017,46.80780411,-0.27322,0.04572,-7.434698708,1.244105208,-3.09529675,8.678803916,0.551969031,1.811695846,15.17861833,3.867284168,1.69102446,1.953175357,13.40495058,14.4722526,-924.185356,-923.920783,-924.134299,7.199401732,-1.38933245,4.294367091,2.905034641,0.982592555,1.017715832,36
00005584_LB-C,Cc1ccc(N2[C]N(c3ccc(C)cc3)c3ccccc32)cc1,-27.66924095,-42.93134308,-0.29125,0.03628,-7.92532025,0.987229592,-3.469045329,8.912549842,0.675130895,1.481194252,14.09502241,3.376662626,1.640142149,1.796035182,13.35406826,14.31511243,-920.564083,-920.278484,-920.535077,7.771548629,-0.789293868,4.280421248,3.49112738,1.423688193,0.702400993,34.8
00005585_LB-C,Cc1ccc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-23.80530739,-45.84631729,-0.29089,0.04301,-7.915524146,1.170362314,-3.372580916,9.08588646,0.625932433,1.597616528,14.4767292,3.38645873,1.636085697,1.827070976,13.35001181,14.34614822,-957.666579,-957.382802,-957.627038,7.721969458,-1.075965967,4.398967713,3.323001745,1.255105893,0.796745522,39.4
00005586_LB-C,Cc1ccc(N2[C]N3C(=C2C#N)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-20.56731033,-47.56962204,-0.30953,0.02065,-8.422744642,0.56191541,-3.930414616,8.984660052,0.859696358,1.163201391,13.05243813,2.879238234,1.652258308,1.75917347,13.36618442,14.27825072,-1049.907365,-1049.604806,-1049.893575,8.233053973,-0.375245206,4.304149589,3.928904383,1.793186939,0.557666342,31.9
00005587_LB-C,Cc1ccc(N2[C]N3C(=C2C(C)C)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-30.88737679,23.29791069,-0.29002,0.04818,-7.891850228,1.311045252,-3.290402488,9.20289548,0.588225117,1.700029414,14.81250424,3.410132648,1.719025025,1.911854115,13.43295114,14.43093136,-1075.623491,-1075.344768,-1075.581417,7.584443042,-1.144892444,4.364667743,3.219775299,1.18759933,0.84203483,35.7
00005588_LB-C,Cc1ccc(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-26.07853889,-53.55886078,-0.30952,0.04067,-8.422472528,1.106687638,-3.657892445,9.529160166,0.702064868,1.424369807,13.90871548,2.879510348,1.665754934,2.378443469,13.37968105,14.89752071,-1294.770738,-1294.470156,-1294.735669,8.179257035,-0.954276587,4.566766811,3.612490224,1.428810158,0.699883042,35.8
00005589_LB-C,Cc1ccc(N2[C]N3C(=C2CCO)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-34.83904648,-3.42447257,-0.29393,0.04364,-7.998246802,1.187505496,-3.405370653,9.185752298,0.631224798,1.584221663,14.43281225,3.303736074,1.703144707,1.902238673,13.41707082,14.42131592,-1111.529138,-1111.245945,-1111.490145,7.706078,-1.06105412,4.38356606,3.32251194,1.259144432,0.794190067,31.1
00005590_LB-C,Cc1ccc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-77.24480438,-61.30625534,-0.29308,0.04376,-7.975117112,1.190770864,-3.392173124,9.165887976,0.627699058,1.593120121,14.4619871,3.326865764,1.750769643,1.909793304,13.46469576,14.42887055,-1228.042638,-1227.761409,-1228.002584,7.652634811,-1.089925416,4.371280113,3.281354698,1.23159445,0.811955592,35.9
00005591_LB-C,Cc1ccc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-24.94345093,-47.74877548,-0.29619,0.04276,-8.059744566,1.163559464,-3.448092551,9.22330403,0.644527287,1.551524692,14.32561064,3.24223831,1.638885321,1.865514855,13.35281144,14.3845921,-1417.271264,-1416.983873,-1417.232418,7.820311457,-1.057054044,4.438682751,3.381628707,1.288153868,0.776304776,38.9
00005592_LB-C,Cc1ccc(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-23.18849945,-49.19680023,-0.29734,0.03967,-8.091037676,1.079476238,-3.505780719,9.170513914,0.67010958,1.492293246,14.13141202,3.2109452,1.639929213,1.804038094,13.35385533,14.32311534,-1056.912017,-1056.621441,-1056.876432,7.906979766,-0.968317669,4.437648718,3.469331049,1.356152626,0.73738013,31.9
00005593_LB-C,Cc1ccc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-77.94585419,-93.93160248,-0.28688,0.03047,-7.806406432,0.829131358,-3.488637537,8.63553779,0.704680598,1.419082636,13.89138075,3.495576444,1.729241566,1.898051725,13.44316768,14.41712897,-1188.725286,-1188.450333,-1188.686574,7.481856064,-1.053407717,4.267631891,3.214224174,1.210418014,0.82616087,31.6
00005594_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C(C)(C)C)cc1,-31.2996769,124.5589828,-0.28967,0.04255,-7.882326238,1.15784507,-3.362240584,9.040171308,0.625245991,1.59937051,14.48247988,3.419656638,1.627136678,1.791050296,13.34106279,14.31012754,-786.597406,-786.313279,-786.561072,7.731493448,-0.988699008,4.360096228,3.37139722,1.303448206,0.767195808,40.6
00005595_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C(C)C)cc1,27.55892944,79.44834137,-0.28929,0.04332,-7.871985906,1.178797848,-3.346594029,9.050783754,0.618713909,1.61625589,14.53784097,3.42999697,1.59489653,1.771035315,13.30882264,14.29011256,-747.279384,-746.995311,-747.241806,7.730024032,-1.022549989,4.376287011,3.353737021,1.285056485,0.77817591,39
00005596_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-62.46562195,-91.23192596,-0.28821,0.03426,-7.842597594,0.932262564,-3.455167515,8.774860158,0.680249163,1.470049585,14.05848305,3.459385282,1.726914316,1.863928753,13.44084043,14.383006,-1229.996853,-1229.715492,-1229.96821,7.656226715,-0.77941613,4.217821423,3.438405293,1.401509188,0.713516549,49.7
00005597_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,150.8010101,-39.76396179,-0.30159,-0.00737,-8.206686126,-0.200548018,-4.203617072,8.006138108,1.103553065,0.906163946,12.20970475,3.09529675,1.832334375,1.913397792,13.54626049,14.43247504,-2554.388227,-2554.09445,-2554.401972,7.994083458,0.374020693,3.810031382,4.184052075,2.297394695,0.435275663,62.5
00005598_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-90.65531158,-72.49118042,-0.29038,0.03943,-7.901646332,1.072945502,-3.414350415,8.974591834,0.649488521,1.539673093,14.28675351,3.400336544,1.735659997,1.864451274,13.44958611,14.38352852,-1205.972757,-1205.6896,-1205.940336,7.70509839,-0.882220799,4.293659595,3.411438795,1.355244215,0.737874391,47.6
00005599_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-187.1753235,13.8737936,-0.29173,0.03795,-7.938381722,1.03267263,-3.452854546,8.971054352,0.66448179,1.504932136,14.1728504,3.363601154,1.821363594,1.928748456,13.53528971,14.4478257,-1614.705086,-1614.421562,-1614.674836,7.715084974,-0.82314485,4.269114912,3.445970062,1.390769505,0.719026407,67
00005600_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc1,-56.47945404,-84.16014862,-0.28813,0.03827,-7.840420682,1.041380278,-3.399520202,8.88180096,0.650585262,1.53707755,14.27824365,3.461562194,1.727791684,1.864238089,13.4417178,14.38331533,-1130.742199,-1130.460965,-1130.70835,7.652770868,-0.921078679,4.286924773,3.365846095,1.321334118,0.756810852,47.1
00005601_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C)cc1,124.0983276,4.85374403,-0.2889,0.04368,-7.86137346,1.188593952,-3.336389754,9.049967412,0.615002026,1.626010903,14.56982415,3.440609416,1.522863974,1.726949837,13.23679009,14.24602708,-668.646113,-668.361752,-668.607297,7.737860915,-1.056237702,4.397049309,3.340811606,1.269149082,0.787929499,32.7
00005602_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc1,22.76827431,157.1971283,-0.28911,0.04326,-7.867087854,1.177165164,-3.344961345,9.044253018,0.618556689,1.616666699,14.53918786,3.434895022,1.66611527,1.819003686,13.38004138,14.33808093,-864.013635,-863.730294,-863.976796,7.710105287,-1.002440765,4.356273026,3.353832261,1.291033731,0.7745731,43
00005603_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,189.4695892,33.47859573,-0.28982,0.04287,-7.886407948,1.166552718,-3.359927615,9.052960666,0.623503956,1.603839062,14.49713065,3.415574928,1.808587393,1.92392765,13.52251351,14.4430049,-1388.486245,-1388.202281,-1388.449877,7.72705799,-0.989624195,4.358341092,3.368716897,1.301900573,0.768107811,30.8
00005604_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc1,20.74955368,-22.46232796,-0.29315,0.0385,-7.97702191,1.0476389,-3.464691505,9.02466081,0.665071379,1.503598006,14.16847627,3.324960966,1.648963496,1.79660363,13.36288961,14.31568088,-974.911486,-974.623679,-974.879349,7.8316314,-0.874492762,4.353062081,3.478569319,1.389877319,0.719487962,34.8
00005605_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc1,10.96369267,-10.72265625,-0.28952,0.03939,-7.878244528,1.071857046,-3.403193741,8.950101574,0.647016547,1.545555526,14.30603989,3.423738348,1.637757152,1.799628676,13.35168327,14.31870592,-899.69605,-899.412224,-899.660465,7.723302816,-0.968317669,4.345810243,3.377492574,1.312465967,0.761924519,30.9
00005606_LB-C,Cc1ccc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc1,50.87812424,-22.82819366,-0.29071,0.03736,-7.910626094,1.016617904,-3.447004095,8.927243998,0.665481824,1.502670643,14.16543578,3.391356782,1.606218688,1.775685176,13.3201448,14.29476242,-860.376217,-860.091337,-860.342455,7.751983632,-0.918711287,4.335347459,3.416636173,1.346305324,0.742773561,31.4
00005607_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(C)(C)C)cc1,-33.35268402,124.4130859,-0.29495,0.03976,-8.02600243,1.081925264,-3.472038583,9.107927694,0.661788956,1.511055739,14.19292749,3.275980446,1.638323812,1.784927466,13.35224993,14.30400471,-861.810957,-861.521506,-861.777588,7.876366941,-0.908017207,4.392192074,3.484174867,1.381938028,0.72362145,43.3
00005608_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(C)C)cc1,31.46747398,80.18921661,-0.29446,0.0403,-8.012668844,1.09661942,-3.458024712,9.109288264,0.656359452,1.523555419,14.23390945,3.289314032,1.606875772,1.764956837,13.32080189,14.28403408,-822.493495,-822.20416,-822.459027,7.873210419,-0.937922535,4.405566477,3.467643942,1.364700155,0.732761696,42
00005609_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-65.50566864,-88.57050323,-0.29447,0.0339,-8.012940958,0.92246646,-3.545237249,8.935407418,0.703309125,1.421849886,13.90045357,3.289041918,1.733941319,1.856572277,13.44786743,14.37564952,-1305.205798,-1304.918365,-1305.176515,7.821454336,-0.796831426,4.309142881,3.512311455,1.431413636,0.698610084,35.2
00005610_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,166.2408295,-36.317379,-0.30168,-0.01324,-8.209135152,-0.360278936,-4.284707044,7.848856216,1.169515274,0.855055101,12.04213721,3.092847724,1.842519466,1.918209379,13.55644558,14.43728662,-2629.593242,-2629.298743,-2629.613604,8.013730089,0.554078527,3.729825781,4.283904308,2.460146559,0.406479848,61.5
00005611_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-83.10198975,-80.52991486,-0.29119,0.0346,-7.923687566,0.94151444,-3.491086563,8.865202006,0.68738904,1.454780251,14.00842039,3.37829531,1.745032321,1.867411498,13.45895844,14.38648874,-1281.179863,-1280.896093,-1281.150156,7.721778978,-0.80836906,4.265074019,3.456704959,1.400773952,0.713891059,47.8
00005612_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-184.124054,12.52391434,-0.29599,0.03322,-8.054302286,0.903962708,-3.575169789,8.958264994,0.713410411,1.4017177,13.83444736,3.24768059,1.829009393,1.924881661,13.54293551,14.44395891,-1689.918393,-1689.630149,-1689.892626,7.843522782,-0.701156144,4.272339463,3.571183319,1.492548802,0.669994843,51
00005613_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-85.22985077,-79.17212677,-0.29602,0.0364,-8.055118628,0.99049496,-3.532311834,9.045613588,0.689683832,1.449939745,13.99255011,3.246864248,1.737087417,1.854507599,13.45101353,14.37358484,-1205.960478,-1205.671426,-1205.931135,7.865509593,-0.79846411,4.331986851,3.533522741,1.441115058,0.69390712,34.1
00005614_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C)cc1,122.4614639,14.52426147,-0.29427,0.04036,-8.007498678,1.098252104,-3.454623287,9.105750782,0.655323341,1.525964264,14.24180718,3.294484198,1.537208907,1.719670708,13.25113502,14.23874795,-743.864006,-743.5742,-743.828661,7.886026988,-0.961786933,4.423906961,3.462120028,1.354716,0.738162094,34.5
00005615_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc1,19.8525753,158.1953125,-0.29341,0.04112,-7.984096874,1.118932768,-3.432582053,9.103029642,0.647181214,1.54516228,14.30475058,3.317886002,1.675898266,1.816432157,13.38982438,14.3355094,-939.228034,-938.94018,-939.193237,7.832910336,-0.946875086,4.389892711,3.443017625,1.350189076,0.74063701,43
00005616_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,192.1899261,32.75866318,-0.29548,0.03911,-8.040424472,1.064237854,-3.488093309,9.104662326,0.668162887,1.496641043,14.14566688,3.261558404,1.816310034,1.918776184,13.53023615,14.43785343,-1463.705871,-1463.416108,-1463.673342,7.884856898,-0.885159631,4.385008264,3.499848634,1.396683851,0.715981644,32.3
00005617_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc1,25.22443581,-22.66314507,-0.29798,0.03618,-8.108452972,0.984508452,-3.56197226,9.092961424,0.697663049,1.433356692,13.93818025,3.193529904,1.658155185,1.79357251,13.3720813,14.31264976,-1050.1264,-1049.833795,-1050.076406,7.962191697,-1.360406732,4.661299214,3.300892483,1.168761185,0.855606785,34.9
00005618_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc1,19.74910164,-16.79504395,-0.29567,0.03873,-8.045594638,1.053897522,-3.495848558,9.09949216,0.671518637,1.489161946,14.12114561,3.256388238,1.648544343,1.790795492,13.36247046,14.30987274,-974.914814,-974.625106,-974.883064,7.883360271,-0.86396195,4.373661111,3.509699161,1.408201034,0.710125881,38.1
00005619_LB-C,Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc1,43.4502182,-27.05353355,-0.29469,0.03761,-8.018927466,1.023420754,-3.497753356,9.04234822,0.676498971,1.478198848,14.08520156,3.28305541,1.618018242,1.772937948,13.33194436,14.29201519,-935.593401,-935.304328,-935.560757,7.866081032,-0.888288942,4.377184987,3.488896045,1.390436508,0.719198607,38.7
00005620_LB-C,Cc1ccc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-18.64792442,-57.5766449,-0.29521,0.03772,-8.033077394,1.026414008,-3.503331693,9.059491402,0.677374281,1.476288705,14.07893888,3.268905482,1.628581737,1.777745161,13.34250785,14.29682241,-973.710616,-973.42129,-973.67875,7.872965516,-0.867118472,4.370041994,3.502923522,1.403930811,0.712285814,36.1
00005621_LB-C,Cc1ccc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc1,19.16094208,5.603672028,-0.28884,0.03733,-7.859740776,1.015801562,-3.421969607,8.875542338,0.659671012,1.515907144,14.2088335,3.4422421,1.647077504,1.807853748,13.36100362,14.32693099,-937.810576,-937.527971,-937.777197,7.690077697,-0.908289321,4.299183509,3.390894188,1.337249663,0.747803516,35.1
00005622_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(C)(C)C)cc1,7.851383209,92.64152527,-0.28734,0.0433,-7.818923676,1.17825362,-3.320335028,8.997177296,0.612671304,1.632196568,14.59010472,3.4830592,1.60688731,1.76918114,13.32081342,14.28825839,-822.492592,-822.210188,-822.436104,7.684608206,-1.537117563,4.610862884,3.073745321,1.024527354,0.976059835,36.3
00005623_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(C)C)cc1,73.90763855,43.1241951,-0.28691,0.04372,-7.807222774,1.189682408,-3.308770183,8.996905182,0.608429227,1.643576535,14.62741554,3.494760102,1.573180771,1.74857387,13.28710689,14.26765112,-783.174682,-782.892339,-783.117456,7.68294831,-1.557199576,4.620073943,3.062874367,1.01526507,0.984964449,31.1
00005624_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-44.90565109,-130.5176239,-0.28718,0.02641,-7.814569852,0.718653074,-3.547958389,8.533222926,0.73758818,1.3557701,13.6838017,3.487413024,1.711417911,1.843871062,13.42534403,14.36294831,-1265.888652,-1265.608036,-1265.867931,7.635954222,-0.563847419,4.099900821,3.536053401,1.524875138,0.655791399,35.6
00005625_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,168.003418,-42.61916733,-0.30785,-0.01323,-8.37702949,-0.360006822,-4.368518156,8.017022668,1.190214352,0.840184794,11.99338282,2.924953386,1.823554374,1.885516266,13.53748049,14.40459351,-2590.282666,-2589.982183,-2590.301998,8.176563106,0.526050785,3.825256161,4.351306945,2.474850224,0.404064856,38.3
00005626_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-57.84784317,-125.3831406,-0.29232,0.03159,-7.954436448,0.859608126,-3.547414161,8.814044574,0.713869049,1.400817141,13.83149476,3.347546428,1.721836624,1.839960535,13.43576274,14.35903778,-1241.868075,-1241.582345,-1241.842495,7.775113322,-0.696067612,4.235590467,3.539522855,1.478922731,0.676167848,38.3
00005627_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-192.9773102,-14.6743784,-0.28458,0.03179,-7.743820212,0.865050406,-3.439384903,8.608870618,0.687045318,1.455508062,14.01080663,3.558162664,1.810658658,1.919280796,13.52458477,14.43835804,-1650.596795,-1650.319863,-1650.571859,7.535707425,-0.67854347,4.107125448,3.428581977,1.431070773,0.69877746,44
00005628_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-57.77933884,-122.262085,-0.28792,0.03564,-7.834706288,0.969814296,-3.432445996,8.804520584,0.669070247,1.494611373,14.13901233,3.467276588,1.709101905,1.840658035,13.42302802,14.35973528,-1166.639909,-1166.358626,-1166.607427,7.654104226,-0.883880695,4.268992461,3.385111766,1.342117815,0.745091071,32.4
00005629_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C)cc1,109.9226685,-47.59648895,-0.28736,0.04399,-7.819467904,1.197029486,-3.311219209,9.01649739,0.608006201,1.644720067,14.63116477,3.482514972,1.497313441,1.699352299,13.21123956,14.21842954,-704.539319,-704.255757,-704.48177,7.716119007,-1.565988859,4.641053933,3.075065074,1.018736837,0.981607775,30.8
00005630_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc1,-4.300283432,146.5569916,-0.28675,0.04377,-7.80286895,1.191042978,-3.305912986,8.993911928,0.607581037,1.645870985,14.63493822,3.499113926,1.647592787,1.799330008,13.3615189,14.31840725,-899.910554,-899.628862,-899.85364,7.665233689,-1.54870962,4.606971654,3.058262035,1.015088368,0.985135907,38.4
00005631_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,188.332489,-6.096580505,-0.28827,0.04305,-7.844230278,1.17145077,-3.336389754,9.015681048,0.61734086,1.61985066,14.54962693,3.457752598,1.795644314,1.906529688,13.50957043,14.42560693,-1424.378137,-1424.095212,-1424.32229,7.698785345,-1.519675056,4.6092302,3.089555145,1.035460432,0.965753948,30.6
00005632_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc1,38.39787292,-36.59182739,-0.29149,0.03884,-7.931850986,1.056890776,-3.437480105,8.988741762,0.657281619,1.521417869,14.22690119,3.37013189,1.62852434,1.775581474,13.34245045,14.29465872,-1010.8023,-1010.515718,-1010.762686,7.798297435,-1.0779524,4.438124917,3.360172518,1.272019103,0.786151716,30.6
00005633_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc1,40.25341797,-25.41078568,-0.28788,0.04183,-7.833617832,1.138252862,-3.347682485,8.971870694,0.624561945,1.601122208,14.48822306,3.468365044,1.616517979,1.773552359,13.33044409,14.2926296,-935.591592,-935.309248,-935.556828,7.682975522,-0.94597711,4.314476316,3.368499206,1.314966878,0.760475429,32.2
00005634_LB-C,Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc1,58.97536087,-66.0076828,-0.28839,0.03559,-7.847495646,0.968453726,-3.43952096,8.815949372,0.670960321,1.4904011,14.12520835,3.45448723,1.587328655,1.75317166,13.30125477,14.27224891,-896.269158,-895.986033,-896.236208,7.704227625,-0.89661563,4.300421627,3.403805998,1.347065041,0.742354652,31.4
00005635_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)(C)C)cc1,-30.10514641,123.9696655,-0.301,0.02986,-8.1906314,0.812532404,-3.689049498,9.003163804,0.755794657,1.323110703,13.57672328,3.111351476,1.641723898,1.774667124,13.35565001,14.29374437,-878.828332,-878.533104,-878.805007,8.033567199,-0.634705905,4.334136552,3.699430647,1.578836632,0.633377754,40.6
00005636_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(C)C)cc1,19.04771042,81.94724274,-0.29999,0.03125,-8.163147886,0.85035625,-3.656395818,9.013504136,0.741622247,1.348395365,13.6596226,3.13883499,1.610935418,1.755299042,13.32486153,14.27437629,-839.511619,-839.217084,-839.486761,8.014709699,-0.676420981,4.34556534,3.669144359,1.549006777,0.645574968,31.2
00005637_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-62.80036163,-92.19485474,-0.29965,0.02507,-8.15389601,0.682189798,-3.735853106,8.836085808,0.789750051,1.266223407,13.39021029,3.148086866,1.736967469,1.850031827,13.45089358,14.36910907,-1322.227861,-1321.935062,-1322.208005,7.967470709,-0.540309558,4.253890134,3.713580575,1.620949326,0.616922432,46.3
00005638_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,163.0291748,-37.83610153,-0.31611,-0.01388,-8.601795654,-0.377694232,-4.489744943,8.224101422,1.225532652,0.815971731,11.9139969,2.700187222,1.847613564,1.899015294,13.56153968,14.41809254,-2646.616676,-2646.307699,-2646.638117,8.407696738,0.583439627,3.912128555,4.495568183,2.583009863,0.38714525,57.5
00005639_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-90.72058105,-73.74080658,-0.29609,0.0244,-8.057023426,0.66395816,-3.696532633,8.720981586,0.783418321,1.276457255,13.42376339,3.24495945,1.746928079,1.862996993,13.46085419,14.38207424,-1298.199693,-1297.910844,-1298.180453,7.859985679,-0.523547336,4.191766507,3.668219171,1.60503118,0.623040856,35.4
00005640_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-187.6716919,13.82874775,-0.30204,0.02701,-8.218931256,0.734979914,-3.741975671,8.95391117,0.781914275,1.278912576,13.43181351,3.08305162,1.831446597,1.918973664,13.54537271,14.43805091,-1706.935476,-1706.641713,-1706.911162,7.993702498,-0.66161798,4.327660239,3.666042259,1.552786622,0.644003488,67.1
00005641_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-57.80076599,-83.27480316,-0.29988,0.0282,-8.160154632,0.76736148,-3.696396576,8.927516112,0.765237916,1.306783131,13.52319104,3.141828244,1.739048916,1.849734079,13.45297503,14.36881132,-1222.971304,-1222.678551,-1222.950945,7.966218984,-0.553996893,4.260107938,3.706111046,1.612078764,0.620317085,55.8
00005642_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C)cc1,125.394516,0.412154198,-0.30058,0.03032,-8.179202612,0.825049648,-3.677076482,9.00425226,0.750805901,1.331902159,13.6055473,3.122780264,1.541209558,1.705827171,13.25513567,14.22490442,-760.876777,-760.581042,-760.851647,8.047363379,-0.683822482,4.36559293,3.681770448,1.552530647,0.644109668,32.5
00005643_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C2CCCCC2)cc1,26.62721825,157.4460602,-0.29934,0.03271,-8.145460476,0.890084894,-3.627687791,9.03554537,0.728241527,1.3731708,13.74085234,3.1565224,1.679123087,1.806368305,13.3930492,14.32544555,-956.25136,-955.957973,-956.22575,7.983471012,-0.696883954,4.340177483,3.643293529,1.529152643,0.653956951,31.3
00005644_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,189.4602509,30.4442482,-0.301,0.03063,-8.1906314,0.833485182,-3.678573109,9.024116582,0.749763148,1.333754536,13.61162058,3.111351476,1.818744738,1.91151116,13.53267085,14.43058841,-1480.717258,-1480.42246,-1480.694182,8.021866297,-0.627930266,4.324898282,3.696968015,1.580103348,0.632869996,37.8
00005645_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3COc2ccccc2)cc1,20.22114944,-25.50375938,-0.29974,0.0319,-8.156345036,0.86804366,-3.644150688,9.024388696,0.735774726,1.359111648,13.69475744,3.14563784,1.660467144,1.790957312,13.37439326,14.31003456,-1067.137264,-1066.843104,-1067.112061,8.004505424,-0.685808914,4.345157169,3.659348255,1.540891288,0.64897505,44
00005646_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3Cc2ccccc2)cc1,5.759941578,-10.30721283,-0.3004,0.02909,-8.17430456,0.791579626,-3.691362467,8.965884186,0.759889186,1.315981355,13.55334871,3.127678316,1.652292088,1.783457729,13.3662182,14.30253498,-991.926606,-991.632105,-991.902858,8.013784511,-0.646216327,4.330000419,3.683784092,1.567005072,0.638160028,30.8
00005647_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3c2ccccc2)cc1,58.98099136,-26.92405128,-0.30085,0.02852,-8.18654969,0.776069128,-3.705240281,8.962618818,0.765892526,1.30566622,13.51952909,3.115433186,1.621178931,1.761126128,13.33510505,14.28020337,-952.60609,-952.311196,-952.583511,8.024478592,-0.614406201,4.319442396,3.705036196,1.589012186,0.629321794,35.6
00005648_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)(C)C)cc1,75.35765839,142.5399323,-0.28935,0.04306,-7.87361859,1.171722884,-3.350947853,9.045341474,0.620698044,1.611089338,14.5209017,3.428364286,1.710229222,1.849443628,13.42415534,14.36852087,-904.55135,-904.268664,-904.515558,7.69228182,-0.973950429,4.333116125,3.359165696,1.302064594,0.768011053,36.4
00005649_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(C)C)cc1,49.85600281,176.002182,-0.28934,0.0428,-7.873346476,1.16464792,-3.354349278,9.037994396,0.622464376,1.60651764,14.50591275,3.4286364,1.684294252,1.830385862,13.39822037,14.34946311,-865.231584,-864.948662,-865.195922,7.698703711,-0.970412947,4.334558329,3.364145382,1.305493351,0.765993944,40.1
00005650_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-71.14430237,-9.667160988,-0.28823,0.03509,-7.843141822,0.954848026,-3.444146898,8.797989848,0.674139665,1.483372144,14.10216293,3.458841054,1.794534616,1.912984052,13.50846073,14.4320613,-1347.950185,-1347.669878,-1347.921224,7.6275459,-0.788069355,4.207807628,3.419738272,1.389632189,0.719614879,49.9
00005651_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-130.0273285,-77.19390106,-0.29683,-0.01728,-8.077159862,-0.470212992,-4.273686427,7.60694687,1.20050764,0.832980954,11.96976402,3.224823014,1.891082694,1.964026342,13.60500881,14.48310359,-2672.335706,-2672.04751,-2672.359959,7.842216634,0.659958084,3.591129275,4.251087359,2.516164464,0.397430301,37.5
00005652_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-84.75455475,-8.287635803,-0.28558,0.03808,-7.771031612,1.036210112,-3.36741075,8.807241724,0.643757462,1.553380052,14.3316937,3.530951264,1.80215766,1.92258813,13.51608377,14.44166538,-1323.921088,-1323.643652,-1323.889133,7.54942197,-0.869540287,4.209481129,3.339940842,1.325009483,0.75471158,51
00005653_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-175.9070129,48.05313873,-0.2909,0.03616,-7.91579626,0.983964224,-3.465916018,8.899760484,0.674881861,1.481740816,14.0968144,3.386186616,1.876780236,1.972219539,13.59070635,14.49129678,-1732.655118,-1732.372995,-1732.62715,7.676961802,-0.761048435,4.219005119,3.457956684,1.417095273,0.705668856,53.5
00005654_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-80.44417572,-5.35965395,-0.28763,0.03912,-7.826814982,1.064509968,-3.381152507,8.89132495,0.642884629,1.55548905,14.33860834,3.475167894,1.795165705,1.914552138,13.50909182,14.43362938,-1248.695545,-1248.415845,-1248.661282,7.61102858,-0.932344198,4.271686389,3.339342191,1.305246366,0.766138889,46.9
00005655_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C)cc1,-27.83805275,103.4435425,-0.2886,0.04386,-7.85321004,1.193492004,-3.329859018,9.046702044,0.612817855,1.631806241,14.58882498,3.448772836,1.626255429,1.793620377,13.34018154,14.31269762,-786.598193,-786.315329,-786.560584,7.69712545,-1.023393543,4.360259496,3.336865953,1.276836207,0.783185811,32.6
00005656_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3C2CCCCC2)cc1,80.11554718,116.2361374,-0.28805,0.04449,-7.83824377,1.210635186,-3.313804292,9.048878956,0.606776759,1.648052576,14.64209087,3.463739106,1.743173763,1.876492029,13.45709988,14.39556928,-981.968894,-981.687659,-981.91281,7.652798079,-1.526124158,4.589461118,3.063336961,1.02234588,0.978142544,35.2
00005657_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,157.4507599,44.99563217,-0.28975,0.04244,-7.88450315,1.154851816,-3.364825667,9.039354966,0.626264364,1.596769764,14.47395297,3.417479726,1.865499231,1.967271603,13.57942535,14.48634885,-1506.439672,-1506.156802,-1506.404916,7.697288718,-0.945759418,4.321524068,3.37576465,1.31849167,0.75844241,33.4
00005658_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3COc2ccccc2)cc1,-16.50926781,42.9295311,-0.29246,0.03872,-7.958246044,1.053625408,-3.452310318,9.011871452,0.661263678,1.512256052,14.19686289,3.343736832,1.727110139,1.854762154,13.44103625,14.3738394,-1092.865239,-1092.579186,-1092.811986,7.783902604,-1.449088684,4.616495644,3.16740696,1.086589009,0.920311168,34.8
00005659_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3Cc2ccccc2)cc1,-25.75369453,55.28539658,-0.28931,0.04073,-7.872530134,1.108320322,-3.382104906,8.980850456,0.636834655,1.570266305,14.38705765,3.429452742,1.71896982,1.855035846,13.43289594,14.37411309,-1017.653406,-1017.371218,-1017.619616,7.678730543,-0.919473206,4.299101875,3.379628669,1.328404196,0.752782928,31.6
00005660_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(C)C)C[C@H]3c2ccccc2)cc1,1.264966846,48.53163528,-0.28986,0.0402,-7.887496404,1.09389828,-3.396799062,8.981394684,0.642341433,1.556804447,14.34292106,3.414486472,1.693466399,1.836939936,13.40739251,14.35601718,-978.329517,-978.046532,-978.295777,7.700418029,-0.918112636,4.309265333,3.391152697,1.334324499,0.749442884,35.1
00005661_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)(C)C)cc1,-7.0534482,117.3287735,-0.2977,0.03424,-8.10083378,0.931718336,-3.584557722,9.032552116,0.711263766,1.405948185,13.8483176,3.201149096,1.660696147,1.795532702,13.37462226,14.31460995,-1123.702036,-1123.41007,-1123.652156,7.944803612,-1.357304632,4.651054122,3.29374949,1.166271712,0.857433126,40.4
00005662_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(C)C)cc1,13.70834732,106.1267929,-0.29661,0.03538,-8.071173354,0.962739332,-3.554217011,9.033912686,0.699168732,1.43026991,13.9280598,3.230809522,1.630839147,1.777367374,13.34476526,14.29644462,-1084.382293,-1084.091129,-1084.331404,7.92298007,-1.384760935,4.653870502,3.269109568,1.148192387,0.870934184,35.5
00005663_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-68.95072937,-77.85484314,-0.2965,0.02816,-8.0681801,0.766273024,-3.650953538,8.834453124,0.7544022,1.325552869,13.58473026,3.233802776,1.751600175,1.867746151,13.46552629,14.3868234,-1567.100708,-1566.811049,-1567.077614,7.882026913,-0.628420072,4.255223492,3.626803421,1.545594852,0.647000084,46.5
00005664_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,145.8468781,-46.83880234,-0.30507,-0.02048,-8.301381798,-0.557289472,-4.429335635,7.744092326,1.266708437,0.789447651,11.82703397,3.000601078,1.860782179,1.92602851,13.57470829,14.44510576,-2891.48519,-2891.187585,-2891.513239,8.098248697,0.763252559,3.667498069,4.430750628,2.67642283,0.373633041,57.4
00005665_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-63.53279114,-73.51441193,-0.29297,0.03224,-7.972123858,0.877295536,-3.547414161,8.849419394,0.711015416,1.406439266,13.84992768,3.329859018,1.76075562,1.879276439,13.47468173,14.39835368,-1543.072931,-1542.787148,-1543.046509,7.776555526,-0.718979611,4.247767568,3.528787958,1.465751627,0.682243827,50.6
00005666_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-192.9303589,18.4786396,-0.30053,0.03123,-8.177842042,0.849812022,-3.66401501,9.027654064,0.743548983,1.344901309,13.64816684,3.124140834,1.843889202,1.931219742,13.55781532,14.45029699,-1951.815075,-1951.522923,-1951.793176,7.949864933,-0.595902449,4.272883691,3.676981242,1.582092099,0.632074454,61.2
00005667_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-66.44659424,-73.55600739,-0.2958,0.03187,-8.04913212,0.867227318,-3.590952401,8.916359438,0.723105615,1.382923849,13.77282908,3.252850756,1.750546936,1.869139293,13.46447305,14.38821654,-1467.845702,-1467.5567,-1467.818373,7.864149023,-0.743660351,4.303904687,3.560244336,1.472539549,0.679098908,46
00005668_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C)cc1,78.81419373,2.783274889,-0.29693,0.03459,-8.079881002,0.941242326,-3.569319338,9.021123328,0.706122734,1.416184399,13.88187847,3.222101874,1.564397008,1.731745897,13.27832312,14.25082314,-1005.749166,-1005.457001,-1005.719875,7.950218681,-0.797049117,4.373633899,3.576584782,1.462394772,0.683809884,30.9
00005669_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc1,32.07564926,154.3475342,-0.29588,0.03537,-8.051309032,0.962467218,-3.544420907,9.01377625,0.696873276,1.434981129,13.94350619,3.250673844,1.695777675,1.827017433,13.40970379,14.34609468,-1201.124472,-1200.834513,-1201.095966,7.890190333,-0.775688168,4.33293925,3.557251082,1.460213787,0.684831228,31.4
00005670_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,182.1560211,32.95504379,-0.29782,0.0338,-8.104099148,0.91974532,-3.592176914,9.023844468,0.714979908,1.398640701,13.82435899,3.197883728,1.830378097,1.926917963,13.54430421,14.44599521,-1725.587665,-1725.29587,-1725.560906,7.940150463,-0.728149853,4.334150158,3.606000305,1.500090875,0.66662628,33.2
00005671_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc1,0.019189144,-35.24356079,-0.30087,0.03075,-8.187093918,0.83675055,-3.675171684,9.023844468,0.748399806,1.336184204,13.61958659,3.114888958,1.680540807,1.803461398,13.39446692,14.32253864,-1312.016435,-1311.721168,-1311.96902,8.034628444,-1.290228531,4.662428487,3.372199956,1.219507449,0.820003191,32.7
00005672_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc1,-2.869682789,-34.71632767,-0.2971,0.03227,-8.08450694,0.878111878,-3.603197531,8.962618818,0.724287885,1.380666474,13.76542796,3.217475936,1.669821465,1.804353341,13.38374758,14.32343059,-1236.799731,-1236.508485,-1236.772804,7.925211404,-0.732721368,4.328966386,3.596245018,1.493772078,0.669446172,31
00005673_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc1,11.38629055,-49.1745491,-0.29762,0.03265,-8.098656868,0.88845221,-3.605102329,8.987109078,0.72307806,1.382976548,13.77300186,3.203326008,1.640074425,1.782583705,13.35400054,14.30166095,-1197.479872,-1197.188178,-1197.453032,7.937402112,-0.730353976,4.333878044,3.603524068,1.498125417,0.667500857,35.4
00005674_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(C)(C)C)cc1,5.094423771,175.9651642,-0.28942,0.04298,-7.875523388,1.169545972,-3.352988708,9.04506936,0.621473027,1.609080291,14.51431476,3.426459488,1.656414698,1.811376931,13.37034081,14.33045418,-825.915636,-825.632246,-825.879438,7.711438646,-0.984998257,4.348218452,3.363220194,1.300676381,0.768830752,40.4
00005675_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(C)C)cc1,-27.85700226,108.3448029,-0.28899,0.043,-7.863822486,1.1700902,-3.346866143,9.033912686,0.619970182,1.612980801,14.52710313,3.43816039,1.626658711,1.792895242,13.34058483,14.31197249,-786.599113,-786.315855,-786.562357,7.707846741,-1.000182218,4.35401448,3.353832261,1.291703426,0.774171517,36.3
00005676_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-72.74869537,-69.21509552,-0.29345,0.03693,-7.98518533,1.004917002,-3.490134164,8.990102332,0.67746929,1.476081669,14.07826009,3.316797546,1.752205291,1.870754062,13.46613141,14.38983131,-1269.314453,-1269.028492,-1269.285484,7.781399155,-0.788287047,4.284843101,3.496556054,1.426645498,0.70094498,53.4
00005677_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,144.6135559,-36.23101807,-0.30114,-0.00709,-8.194440996,-0.192928826,-4.193684911,8.00151217,1.09897934,0.909935213,12.22206937,3.10754188,1.851336603,1.929087817,13.56526272,14.44816506,-2593.707427,-2593.414472,-2593.721223,7.971715687,0.375408474,3.798153606,4.173562081,2.293037914,0.436102689,62.4
00005678_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-79.37671661,-55.58401489,-0.28595,0.03479,-7.78109983,0.946684606,-3.417207612,8.727784436,0.668973206,1.494828181,14.13972316,3.520883046,1.759350766,1.891062011,13.47327688,14.41013926,-1245.286309,-1245.007722,-1245.25762,7.580742292,-0.780667855,4.180705073,3.400037219,1.382572184,0.723289541,51.3
00005679_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-186.9219513,27.15106392,-0.28876,0.03735,-7.857563864,1.01634579,-3.420609037,8.873909654,0.659267822,1.516834231,14.21187309,3.444419012,1.83970608,1.946784754,13.55363219,14.465862,-1654.031688,-1653.751552,-1653.9974,7.62289275,-0.933024483,4.277958617,3.344934134,1.307701331,0.764700606,59.7
00005680_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-68.54103088,-54.1330986,-0.28755,0.03783,-7.82463807,1.029407262,-3.397615404,8.854045332,0.65189357,1.533992735,14.26812966,3.477344806,1.749011658,1.884291765,13.46293777,14.40336901,-1170.059615,-1169.779087,-1170.025959,7.633559619,-0.915826878,4.274693249,3.35886637,1.319624899,0.757791097,54.5
00005681_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C)cc1,88.61422729,43.37787628,-0.2886,0.04413,-7.85321004,1.200839082,-3.326185479,9.054049122,0.610970279,1.636740827,14.60500371,3.448772836,1.559701703,1.750757095,13.27362782,14.26983434,-707.964191,-707.680635,-707.925541,7.715955738,-1.05172061,4.383838174,3.332117564,1.266356902,0.789666798,32.5
00005682_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3C2CCCCC2)cc1,51.64094543,158.0794373,-0.28863,0.04385,-7.854026382,1.19321989,-3.330403246,9.047246272,0.612981312,1.631371104,14.58739832,3.447956494,1.693020916,1.840047462,13.40694703,14.35912471,-903.333942,-903.051613,-903.297038,7.682567351,-1.004209506,4.343388428,3.339178923,1.28357342,0.77907503,41.1
00005683_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,173.1994629,39.57947922,-0.29212,0.04082,-7.948994168,1.110769348,-3.41911241,9.059763516,0.645178522,1.549958602,14.32047599,3.352988708,1.828756538,1.931803436,13.54268265,14.45088068,-1427.810326,-1427.526213,-1427.778151,7.731112488,-0.875526795,4.303319642,3.427792847,1.365197659,0.732494664,40
00005684_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3COc2ccccc2)cc1,32.77687073,9.811980247,-0.29262,0.03979,-7.962599868,1.082741606,-3.439929131,9.045341474,0.654099818,1.528818649,14.25116569,3.339383008,1.677467298,1.818905536,13.39139341,14.33798278,-1014.231221,-1013.944466,-1014.177855,7.803005007,-1.452163572,4.62758429,3.175420717,1.089477371,0.91787129,30.9
00005685_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3Cc2ccccc2)cc1,24.32090378,7.667266846,-0.28932,0.04152,-7.872802248,1.129817328,-3.37149246,9.002619576,0.631314103,1.583997562,14.43207751,3.429180628,1.666219634,1.819742785,13.38014575,14.33882003,-939.014548,-938.731369,-938.978577,7.705697041,-0.978821269,4.342259155,3.363437886,1.302630037,0.767677676,32.6
00005686_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](C)C[C@H]3c2ccccc2)cc1,13.63986778,-11.1128521,-0.28965,0.04065,-7.88178201,1.10614341,-3.3878193,8.98792542,0.638485472,1.566206349,14.37374651,3.420200866,1.637027246,1.798934462,13.35095336,14.31801171,-899.693748,-899.410313,-899.658462,7.712663159,-0.96018146,4.33642231,3.376240849,1.314332583,0.760842433,35.4
00005687_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)(C)C)cc1,45.8755722,172.9283752,-0.29528,0.03698,-8.034982192,1.006277572,-3.51435231,9.041259764,0.683017217,1.464091937,14.03895007,3.267000684,1.695307965,1.82217607,13.40923408,14.34125332,-940.454599,-940.165711,-940.425094,7.861046923,-0.802872357,4.33195964,3.529087283,1.437508436,0.695648092,39.8
00005688_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(C)C)cc1,-4.988728523,186.0691833,-0.29055,0.04295,-7.90627227,1.16872963,-3.36877132,9.0750019,0.6252682,1.599313702,14.48229363,3.395710606,1.665941343,1.813358892,13.37986746,14.33243614,-901.138646,-900.854246,-901.102458,7.73892216,-0.984726143,4.361824152,3.377098008,1.307341901,0.764910846,38.9
00005689_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-74.39009094,-39.26742935,-0.28996,0.03293,-7.890217544,0.896071402,-3.497073071,8.786288946,0.695943426,1.436898406,13.94979225,3.411765332,1.780987667,1.899886281,13.49491378,14.41896353,-1383.854725,-1383.572369,-1383.827886,7.683302058,-0.730326765,4.206814411,3.476487647,1.436474869,0.696148622,49.6
00005690_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,134.9120789,-35.75140762,-0.30301,-0.00827,-8.245326314,-0.225038278,-4.235182296,8.020288036,1.118212276,0.894284584,12.17075659,3.056656562,1.878854478,1.946295521,13.59278059,14.46537277,-2708.245485,-2707.950188,-2708.261504,8.035444786,0.435899417,3.799772685,4.235672101,2.360788347,0.423587316,61.7
00005691_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-75.87783813,-22.72347069,-0.28986,0.03993,-7.887496404,1.086551202,-3.400472601,8.974047606,0.644258556,1.552171857,14.32773246,3.414486472,1.788205893,1.904027254,13.50213201,14.4231045,-1359.831555,-1359.549678,-1359.799907,7.670267798,-0.861186387,4.265727092,3.404540705,1.358607473,0.736047769,47.2
00005692_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-179.7821045,40.08501816,-0.29175,0.03934,-7.93892595,1.070496476,-3.434214737,9.009422426,0.654527577,1.527819507,14.24788986,3.363056926,1.866038793,1.961678608,13.57996491,14.48075585,-1768.56849,-1768.285754,-1768.538379,7.69364239,-0.819362465,4.256502428,3.437139963,1.387751014,0.720590358,48.5
00005693_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-68.56427002,-25.65346527,-0.28939,0.03671,-7.874707046,0.998930494,-3.437888276,8.87363754,0.665965662,1.501578921,14.16185641,3.42727583,1.780516315,1.900919453,13.49444243,14.4199967,-1284.5981,-1284.31634,-1284.56341,7.667084064,-0.943963466,4.305523765,3.361560299,1.312277932,0.762033694,46.9
00005694_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C)cc1,30.72084618,82.04306793,-0.29052,0.04165,-7.905455928,1.13335481,-3.386050559,9.038810738,0.634228259,1.576719401,14.40821503,3.396526948,1.606303428,1.77569989,13.32022954,14.29477714,-822.503049,-822.217925,-822.467264,7.758623214,-0.973759949,4.366191581,3.392431632,1.317921141,0.758770741,30.8
00005695_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C2CCCCC2)cc1,65.3848114,128.5597229,-0.29222,0.03966,-7.951715308,1.079204124,-3.436255592,9.030919432,0.653745866,1.529646384,14.25387953,3.350267568,1.727949144,1.854924395,13.44187526,14.37400164,-1017.87309,-1017.587452,-1017.840908,7.772609873,-0.875717275,4.324163574,3.448446299,1.375038395,0.72725242,41.6
00005696_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,166.1620789,44.82268143,-0.29211,0.04011,-7.948722054,1.091449254,-3.4286364,9.040171308,0.650183894,1.53802641,14.28135463,3.353260822,1.854178459,1.954120626,13.56810457,14.47319787,-1542.344625,-1542.05916,-1542.312086,7.767902301,-0.885431745,4.326667023,3.441235278,1.368501456,0.730726296,32.9
00005697_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3COc2ccccc2)cc1,11.56673622,37.31588745,-0.29011,0.04261,-7.894299254,1.159477754,-3.36741075,9.053777008,0.62622788,1.596862791,14.47425797,3.407683622,1.711371546,1.849106863,13.42529766,14.36818411,-1128.766425,-1128.482529,-1128.710993,7.725207614,-1.508382325,4.61679497,3.108412645,1.046421731,0.955637646,41.2
00005698_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3Cc2ccccc2)cc1,8.752230644,40.30231094,-0.29001,0.04246,-7.891578114,1.155396044,-3.368091035,9.046974158,0.626952007,1.595018419,14.46821094,3.410404762,1.701983953,1.841966266,13.41591007,14.36104351,-1053.551099,-1053.267734,-1053.515231,7.710758361,-0.976018495,4.343388428,3.367369933,1.305338039,0.766085083,45.3
00005699_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3c2ccccc2)cc1,30.36117744,14.74159336,-0.28786,0.04203,-7.833073604,1.143695142,-3.344689231,8.976768746,0.623105394,1.604864939,14.50049413,3.468909272,1.674841842,1.828858788,13.38876796,14.34793603,-1014.233082,-1013.951821,-1014.196565,7.653505575,-0.993678694,4.323592135,3.329913441,1.282304526,0.779845957,35.4
00005700_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)(C)C)cc1,-43.290905,60.75374985,-0.28965,0.03756,-7.88178201,1.022060184,-3.429860913,8.903842194,0.660610646,1.513750961,14.20176416,3.420200866,1.74381199,1.871849897,13.4577381,14.39092714,-1056.966316,-1056.683785,-1056.933247,7.688064053,-0.899853787,4.29395892,3.394105133,1.341413585,0.745482237,40.4
00005701_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(C)C)cc1,-17.09952354,47.87789917,-0.28895,0.03766,-7.86273403,1.024781324,-3.418976353,8.887515354,0.65763033,1.520611132,14.22425619,3.439248846,1.719401779,1.856676273,13.43332789,14.37575352,-1017.648921,-1017.36678,-1017.615093,7.677451607,-0.920507239,4.298979423,3.378472184,1.327533023,0.75327693,34.1
00005702_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-144.4290161,-24.39186668,-0.28791,0.03326,-7.834434174,0.905051164,-3.464691505,8.739485338,0.68677312,1.456084944,14.01269801,3.467548702,1.821771553,1.933804956,13.53569767,14.4528822,-1500.36259,-1500.082761,-1500.335089,7.614538851,-0.748340711,4.181439781,3.43309907,1.409343413,0.709550271,57.8
00005703_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-139.4095001,-96.2678299,-0.30461,-0.00903,-8.288864554,-0.245718942,-4.267291748,8.043145612,1.132006042,0.883387511,12.135029,3.013118322,1.90918555,1.972218496,13.62311166,14.49129574,-2824.756006,-2824.459817,-2824.765815,8.059717355,0.266916623,3.896400366,4.163316989,2.224259152,0.449587899,58.1
00005704_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-130.9024963,-2.274880648,-0.29674,0.03211,-8.074710836,0.873758054,-3.600476391,8.94846889,0.724337895,1.380571149,13.76511542,3.22727204,1.830667423,1.924151288,13.54459354,14.44322853,-1476.345628,-1476.057422,-1476.32327,7.842488748,-0.608392481,4.225440615,3.617048134,1.548126976,0.645941848,37.1
00005705_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-148.2990875,27.83080864,-0.28923,0.037,-7.870353222,1.0068218,-3.431765711,8.877175022,0.663331289,1.507542335,14.1814083,3.431629654,1.898394289,1.992171189,13.6123204,14.51124843,-1885.083525,-1884.80378,-1885.05089,7.612253093,-0.888044039,4.250148566,3.362104527,1.329806085,0.75198934,59.5
00005706_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-144.3385315,-21.5512104,-0.28832,0.03848,-7.845590848,1.047094672,-3.399248088,8.89268552,0.649684931,1.539207625,14.2852274,3.456392028,1.821522284,1.93409441,13.5354484,14.45317166,-1401.111693,-1400.831646,-1401.076909,7.620470936,-0.946521338,4.283496137,3.336974799,1.299802831,0.769347455,46.5
00005707_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C)cc1,24.35626411,7.654549599,-0.28886,0.03759,-7.860285004,1.022876526,-3.418704239,8.88316153,0.65784792,1.520108173,14.22260717,3.441697872,1.666339156,1.819539869,13.38026527,14.33861711,-939.014643,-938.731979,-938.979733,7.69168317,-0.949949974,4.320816572,3.370866598,1.314883591,0.760523598,32.5
00005708_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc1,-64.8805542,31.54595947,-0.28872,0.04394,-7.856475408,1.195668916,-3.330403246,9.052144324,0.612649632,1.632254306,14.59029402,3.445507468,1.772928367,1.897146228,13.48685448,14.41622347,-1134.387503,-1134.106149,-1134.351281,7.656036236,-0.985651331,4.320843783,3.335192452,1.287191721,0.776885046,34.5
00005709_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,152.1965332,65.86558533,-0.29053,0.03895,-7.905728042,1.05988403,-3.422922006,8.965612072,0.653407429,1.530438676,14.25647717,3.396254834,1.888893518,1.984300405,13.60281963,14.50337765,-1658.854317,-1658.571246,-1658.821868,7.702758209,-0.882982719,4.292870464,3.409887745,1.35426104,0.738410078,37.3
00005710_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc1,-59.6315155,-55.24129868,-0.28965,0.03719,-7.88178201,1.011991966,-3.434895022,8.893773976,0.663301307,1.507610476,14.18163171,3.420200866,1.758428553,1.885638346,13.47235467,14.40471559,-1245.277786,-1244.995103,-1245.243434,7.692200186,-0.934766013,4.3134831,3.378717087,1.323261143,0.755708732,35.6
00005711_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc1,-63.01173782,-54.21684265,-0.28956,0.03903,-7.879332984,1.062060942,-3.408636021,8.941393926,0.649719698,1.539125261,14.28495736,3.422649892,1.751372309,1.879851231,13.46529842,14.39892848,-1170.064089,-1169.781758,-1170.030618,7.682621773,-0.910792769,4.296707271,3.385914502,1.334093329,0.749572746,30.8
00005712_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc1,-47.10351181,-79.33695221,-0.29087,0.03547,-7.914979918,0.965188358,-3.47489578,8.880168276,0.679880173,1.470847423,14.06109888,3.387002958,1.727368496,1.85945017,13.44129461,14.37852742,-1130.745519,-1130.461918,-1130.714462,7.717180251,-0.84510445,4.281142351,3.436037901,1.378879221,0.725226681,31.3
00005713_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)(C)C)cc1,-29.66048813,122.2225494,-0.29684,0.0231,-8.077431976,0.62858334,-3.724424318,8.706015316,0.796652429,1.255252558,13.35424082,3.2245509,1.628690739,1.776007343,13.34261685,14.29508459,-1246.204278,-1245.913417,-1246.186716,7.914735015,-0.477886607,4.196310811,3.718424204,1.647480273,0.606987541,40.6
00005714_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(C)C)cc1,24.64335632,82.20155334,-0.29613,0.02324,-8.058111882,0.632392936,-3.712859473,8.690504818,0.793125702,1.260834188,13.37254097,3.243870994,1.596754347,1.75597809,13.31068046,14.27505534,-1206.886896,-1206.596439,-1206.86879,7.90374161,-0.492689608,4.198215609,3.705526001,1.635328461,0.611497949,34.3
00005715_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-64.00453949,-92.84745026,-0.29554,0.02355,-8.042057156,0.64082847,-3.700614343,8.682885626,0.788594202,1.268079321,13.39629516,3.25992572,1.727962707,1.852136337,13.44188882,14.37121358,-1689.601148,-1689.312612,-1689.584567,7.85146851,-0.451192223,4.151330367,3.700138144,1.648992139,0.606431029,53.9
00005716_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,162.7098083,-37.43120575,-0.30427,-0.0199,-8.279612678,-0.54150686,-4.410559769,7.738105818,1.25696378,0.795567872,11.84709998,3.022370198,1.842067027,1.911189495,13.55599314,14.43026674,-3013.98662,-3013.690004,-3014.014121,8.071336622,0.748340711,3.661497956,4.409838667,2.655563011,0.376567981,57.3
00005717_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-84.70700073,-82.83272552,-0.29803,0.02833,-8.109813542,0.770898962,-3.66945729,8.880712504,0.758098902,1.319089102,13.56353789,3.192169334,1.73730952,1.851882214,13.45123564,14.37095946,-1665.577211,-1665.286276,-1665.55527,7.916748659,-0.597045327,4.256896993,3.659851666,1.573272061,0.635617974,47
00005718_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-190.0218964,13.96872616,-0.29601,0.02931,-8.054846514,0.797566134,-3.62864019,8.852412648,0.743697236,1.344633209,13.64728784,3.247136362,1.823334676,1.921167183,13.53726079,14.44024443,-2074.318156,-2074.030216,-2074.296681,7.835250516,-0.584364815,4.209807665,3.62544285,1.561096956,0.640575203,47.6
00005719_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-57.31290817,-85.02205658,-0.29486,0.0312,-8.023553404,0.84899568,-3.587278862,8.872549084,0.725190107,1.378948762,13.7597962,3.278429472,1.72761148,1.851807286,13.44153759,14.37088453,-1590.34714,-1590.05949,-1590.322382,7.82735921,-0.673699841,4.250529526,3.576829684,1.504954914,0.664471733,47.5
00005720_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C)cc1,127.6766434,4.044076443,-0.29631,0.02329,-8.063009934,0.633753506,-3.714628214,8.69676344,0.793310228,1.260540915,13.37157944,3.238972942,1.524877148,1.707584756,13.23880326,14.226662,-1128.252751,-1127.961482,-1128.233693,7.925837267,-0.518594861,4.222216064,3.703621203,1.62436145,0.615626528,32.6
00005721_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)cc1,21.47388458,155.4836731,-0.29553,0.02386,-8.041785042,0.649264004,-3.696260519,8.691049046,0.786000732,1.272263446,13.4100134,3.260197834,1.667336964,1.807644781,13.38126308,14.32672203,-1323.622509,-1323.333114,-1323.604464,7.874843103,-0.491029713,4.182936408,3.691906695,1.629259175,0.61377589,34.9
00005722_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,191.7050018,29.20142174,-0.29778,0.02223,-8.103010692,0.604909422,-3.749050635,8.707920114,0.807045797,1.239087055,13.30123994,3.198972184,1.809976436,1.910935205,13.52390255,14.43001245,-1848.092797,-1847.801399,-1848.076911,7.929347537,-0.4322803,4.180813919,3.748533618,1.680474731,0.595069942,37
00005723_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc1,17.38993835,-23.12291718,-0.29898,0.02074,-8.135664372,0.564364436,-3.785649968,8.700028808,0.823626335,1.214142819,13.21945676,3.166318504,1.649519949,1.785942026,13.36344606,14.30501927,-1434.515363,-1434.222235,-1434.500241,7.976423259,-0.411490791,4.193957025,3.782466234,1.705674465,0.586278343,32.7
00005724_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc1,18.28601456,-11.18371391,-0.29664,0.02334,-8.071989696,0.635114076,-3.71843781,8.707103772,0.793994198,1.259455048,13.36801927,3.22999318,1.638506089,1.784140185,13.3524322,14.30321743,-1359.302947,-1359.012403,-1359.28546,7.906109002,-0.475845752,4.190977377,3.715131625,1.646656824,0.607291079,32.6
00005725_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc1,50.83978271,-34.73258209,-0.29687,0.02243,-8.078248318,0.610351702,-3.733948308,8.68860002,0.802336967,1.246359126,13.32508245,3.223734558,1.607567509,1.761963983,13.32149362,14.28104123,-1319.982151,-1319.691442,-1319.965855,7.910598883,-0.443436974,4.177017928,3.733580954,1.668609877,0.599301259,35.6
00005726_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)(C)C)cc1,-29.19547844,122.4378204,-0.29767,0.0314,-8.100017438,0.85443796,-3.622789739,8.954455398,0.732853362,1.364529456,13.71252048,3.201965438,1.62991828,1.776406818,13.3438444,14.29548406,-885.846802,-885.554528,-885.821252,7.953184724,-0.69525127,4.324217997,3.628966727,1.522749259,0.656706936,40.5
00005727_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(C)C)cc1,25.0888176,81.739151,-0.29694,0.03158,-8.080153116,0.859336012,-3.610408552,8.939489128,0.7290713,1.371607963,13.73572836,3.22182976,1.597988552,1.756605411,13.31191467,14.27568266,-846.52953,-846.237669,-846.503356,7.941946415,-0.712231184,4.3270888,3.614857616,1.509929214,0.662282702,34.1
00005728_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-63.76059723,-92.66930389,-0.29605,0.02886,-8.05593497,0.785321004,-3.635306983,8.841255974,0.747374406,1.338017454,13.62559716,3.246047906,1.727646441,1.851347199,13.44157256,14.37042444,-1329.244542,-1328.955017,-1329.220419,7.878380585,-0.656420602,4.267400594,3.610979991,1.527765699,0.65455063,46.4
00005729_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,162.1139374,-39.0178566,-0.30576,-0.01531,-8.320157664,-0.416606534,-4.368382099,7.90355113,1.207227096,0.828344562,11.95456296,2.981825212,1.832743896,1.910535286,13.54667001,14.42961253,-2653.621947,-2653.323502,-2653.642753,8.121106273,0.566160388,3.777472942,4.343633331,2.497324375,0.400428559,43.5
00005730_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-91.26249695,-74.44839478,-0.299,0.02834,-8.1362086,0.771171076,-3.682518762,8.907379676,0.761219625,1.313681318,13.54580771,3.165774276,1.737546584,1.850148565,13.4514727,14.36922581,-1305.213994,-1304.92197,-1305.192136,7.946381874,-0.594786781,4.270584327,3.675797546,1.581924927,0.63214125,48
00005731_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-190.2839203,13.68559456,-0.29546,0.03054,-8.039880244,0.831036156,-3.604422044,8.8709164,0.732272613,1.365611634,13.71606855,3.262102632,1.823479321,1.923364159,13.53740544,14.4424414,-1713.960824,-1713.673396,-1713.937042,7.821318279,-0.647141515,4.234229897,3.587088382,1.519426599,0.658143013,59.5
00005732_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-57.43654251,-84.84632111,-0.29541,0.03329,-8.038519674,0.905867506,-3.566326084,8.94438718,0.710986761,1.406495951,13.85011353,3.263463202,1.72943452,1.851721139,13.44336063,14.37079839,-1229.989517,-1229.700803,-1229.959907,7.85631214,-0.805729554,4.331020847,3.525291293,1.434728571,0.696995948,48
00005733_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C)cc1,128.6325684,4.976463318,-0.29707,0.03193,-8.083690598,0.868860002,-3.607415298,8.9525506,0.726800982,1.375892473,13.74977573,3.218292278,1.526297535,1.708455835,13.24022365,14.22753308,-767.895346,-767.602707,-767.867906,7.963116885,-0.746680816,4.35489885,3.608218034,1.494780686,0.668994461,32.5
00005734_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)cc1,21.45605469,155.4747772,-0.29598,0.03419,-8.054030172,0.930357766,-3.561836203,8.984387938,0.706040146,1.416350056,13.8824216,3.247952704,1.668255577,1.807137241,13.38218169,14.32621449,-963.270706,-962.980368,-963.242673,7.900503453,-0.762817176,4.331660315,3.568843138,1.470180072,0.680188787,40.5
00005735_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,191.0812531,28.54286003,-0.29615,0.03449,-8.05865611,0.938521186,-3.560067462,8.997177296,0.704336478,1.419775961,13.89365391,3.243326766,1.809609559,1.914408476,13.52353567,14.43348572,-1487.731229,-1487.441266,-1487.703479,7.890299178,-0.75511635,4.322707764,3.567591414,1.472191644,0.679259391,52.1
00005736_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)cc1,16.27921677,-25.41971207,-0.30087,0.02736,-8.187093918,0.744503904,-3.721295007,8.931597822,0.775227278,1.28994429,13.46798253,3.114888958,1.651231686,1.782857875,13.3651578,14.30193512,-1074.160227,-1073.86444,-1074.138903,8.048778372,-0.580255894,4.314517133,3.734261239,1.616021744,0.618803555,34.4
00005737_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)cc1,-6.525084972,-9.324475288,-0.29692,0.03045,-8.079608888,0.82858713,-3.625510879,8.908196018,0.737766048,1.355443238,13.68273004,3.222373988,1.639710576,1.783801892,13.35363669,14.30287914,-998.948031,-998.657068,-998.923268,7.917510578,-0.673835898,4.295673238,3.62183734,1.526850972,0.654942767,31.9
00005738_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)cc1,50.81313705,-34.73586655,-0.29773,0.03074,-8.101650122,0.836478436,-3.632585843,8.938128558,0.738167941,1.35470527,13.68031051,3.200332754,1.608707561,1.762340905,13.32263368,14.28141815,-959.624664,-959.332515,-959.59977,7.949783299,-0.677400592,4.313591945,3.636191354,1.532584413,0.652492608,35.5
00005739_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)(C)C)cc1,-22.83939552,57.83871841,-0.28996,0.04099,-7.890217544,1.115395286,-3.387411129,9.00561283,0.637077919,1.569666709,14.38509179,3.411765332,1.719129116,1.855127022,13.43305523,14.37420427,-1017.647694,-1017.364831,-1017.614059,7.697098238,-0.915255439,4.306176839,3.3909214,1.335099366,0.74900792,36.4
00005740_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(C)C)cc1,1.36432302,48.1391449,-0.29072,0.04163,-7.910898208,1.132810582,-3.389043813,9.04370879,0.63500596,1.574788369,14.40188387,3.391084668,1.693352641,1.834723361,13.40727876,14.35380061,-978.329334,-978.045488,-978.295287,7.723847044,-0.926466536,4.32515679,3.398690254,1.335338348,0.748873873,38.9
00005741_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-140.7807922,-33.43068314,-0.29462,0.03547,-8.017022668,0.965188358,-3.525917155,8.982211026,0.692039619,1.445003976,13.9763675,3.284960208,1.803194296,1.907844324,13.51712041,14.42692157,-1461.045923,-1460.759814,-1461.019695,7.785426443,-0.713700599,4.249563521,3.535862922,1.471013028,0.679803633,53.8
00005742_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-135.1854706,-95.99719238,-0.30968,-0.0094,-8.426826352,-0.25578716,-4.341306756,8.171039192,1.153277074,0.867094319,12.08160948,2.875156524,1.894739308,1.951544731,13.60866542,14.47062198,-2785.443825,-2785.143035,-2785.461223,8.184917006,0.473423937,3.855746534,4.329170472,2.430361644,0.411461398,37.7
00005743_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-133.5246277,-23.84388733,-0.29457,0.03417,-8.015662098,0.929813538,-3.54292428,8.945475636,0.701601176,1.42531118,13.9118019,3.286320778,1.810077728,1.913642027,13.52400384,14.43271927,-1437.023137,-1436.736896,-1436.997795,7.789018347,-0.689591299,4.239304823,3.549713524,1.486147686,0.672880636,51.8
00005744_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)cc1,-153.2550201,19.06217575,-0.2869,0.03533,-7.80695066,0.961378762,-3.422785949,8.768329422,0.668055629,1.496881333,14.14645471,3.495032216,1.882401532,1.984371309,13.59632765,14.50344856,-1845.757807,-1845.480113,-1845.728744,7.556442512,-0.790844918,4.173643715,3.382798797,1.370903757,0.729445809,46.7
00005745_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-132.6412354,-16.01379395,-0.29071,0.03647,-7.910626094,0.992399758,-3.459113168,8.903025852,0.671988609,1.488120464,14.11773097,3.391356782,1.802518268,1.914553251,13.51644438,14.4336305,-1361.798951,-1361.516656,-1361.769334,7.681642163,-0.805920034,4.243781098,3.437861065,1.392495092,0.718135386,32
00005746_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C)cc1,13.66405582,-11.00978851,-0.29024,0.04188,-7.897836736,1.139613432,-3.379111652,9.037450168,0.631726612,1.582963232,14.42868631,3.40414614,1.636917175,1.79676623,13.35084329,14.31584348,-899.695832,-899.411863,-899.660704,7.727194047,-0.955882059,4.341538053,3.385655994,1.320115863,0.757509267,32.5
00005747_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc1,-37.33465958,70.64445496,-0.28902,0.04219,-7.864638828,1.148048966,-3.358294931,9.012687794,0.625681545,1.598257146,14.47882956,3.437344048,1.750729064,1.880832166,13.46465518,14.39990941,-1095.065318,-1094.78355,-1095.030225,7.667301755,-0.95492966,4.311115708,3.356186047,1.306388595,0.765469022,35.2
00005748_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3CO[Si](C(C)C)(C(C)C)C(C)C)cc1,158.0701752,68.89253235,-0.29164,0.04051,-7.935932696,1.102333814,-3.416799441,9.03826651,0.645838359,1.548375048,14.31528409,3.36605018,1.871615238,1.968741325,13.58554135,14.48781857,-1619.53552,-1619.251273,-1619.503375,7.734758816,-0.874710453,4.304734634,3.430024181,1.366526265,0.731782495,32.7
00005749_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc1,-41.81075668,-77.70678711,-0.2935,0.03714,-7.9865459,1.010631396,-3.487957252,8.997177296,0.676092367,1.479087841,14.08811625,3.315436976,1.73695574,1.859312834,13.45088186,14.37839008,-1205.961874,-1205.675188,-1205.932635,7.80112742,-0.795634125,4.298380773,3.502746648,1.427192556,0.700676301,33.7
00005750_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc1,-46.6235199,-79.19269562,-0.29017,0.03858,-7.895931938,1.049815812,-3.423058063,8.94574775,0.654910402,1.526926428,14.24496177,3.406050938,1.728072768,1.861110065,13.44199888,14.38018731,-1130.746154,-1130.463172,-1130.713639,7.700336395,-0.884778671,4.292557533,3.407778862,1.352685046,0.739270389,30.8
00005751_LB-C,Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc1,-33.26955795,-100.1378937,-0.29138,0.03635,-7.928857732,0.98913439,-3.469861671,8.917992122,0.67503648,1.481401421,14.09570164,3.373125144,1.702488279,1.840088278,13.41641439,14.35916552,-1091.426516,-1091.142433,-1091.395764,7.730296146,-0.836804973,4.283550559,3.446745587,1.386706539,0.721133111,31.3
00005752_LB-C,Cc1ccc(N2[C]N3C=CC=CC3=N2)cc1,60.14175797,-120.1698761,-0.2941,-0.00277,-8.00287274,-0.075375578,-4.039124159,7.927497162,1.028983274,0.971833095,12.42501028,3.299110136,1.493527425,1.666589566,13.20745354,14.18566681,-666.207286,-665.916763,-666.212398,7.905537562,0.139104677,3.883216443,4.02232112,2.083204404,0.480029707,30.2
00005753_LB-C,Cc1ccc(N2[C]N3CCCC3=N2)cc1,115.41259,-55.61837006,-0.28943,0.0431,-7.875795502,1.17281134,-3.351492081,9.048606842,0.620675611,1.611147565,14.52109261,3.426187374,1.48196547,1.700618971,13.19589159,14.21969622,-629.324226,-629.038828,-629.285419,7.766079137,-1.0559928,4.411035968,3.355043169,1.27592642,0.783744254,29.4
00005754_LB-C,Cc1ccc(N2[C]N3CCOC3=N2)cc1,102.472229,-110.9944077,-0.28825,0.04293,-7.84368605,1.168185402,-3.337750324,9.011871452,0.618105645,1.617846413,14.54305572,3.458296826,1.454406947,1.670978944,13.16833306,14.19005619,-665.217224,-664.932195,-665.159864,7.756038131,-1.560845904,4.658442017,3.097596113,1.029861662,0.9710042,29.1
00005755_LB-C,Cc1ccc(N2[C]N3CCOCC3=N2)cc1,109.6430511,-47.51015472,-0.29469,0.03962,-8.018927466,1.078115668,-3.470405899,9.097043134,0.661957788,1.510670345,14.19166392,3.28305541,1.498008919,1.693628545,13.21193503,14.21270579,-704.542946,-704.252262,-704.507788,7.909918598,-0.956698401,4.433308499,3.476610098,1.363182573,0.733577453,30.2
00005756_LB-C,Cc1ccc(N2[C]N3CC[C@@H](C#N)C3=N2)cc1,106.1767578,-59.70383453,-0.30105,0.03085,-8.19199197,0.83947169,-3.67626014,9.03146366,0.748211427,1.33652062,13.62068958,3.109990906,1.503185119,1.678648369,13.21711123,14.19772561,-721.554403,-721.25773,-721.5285,8.072887672,-0.704856894,4.388872283,3.684015389,1.546179578,0.646755406,29.2
00005757_LB-C,Cc1ccc(N2[C]N3CC[C@@H](C(C)C)C3=N2)cc1,27.55810165,79.4569931,-0.28936,0.04299,-7.873890704,1.169818086,-3.352036309,9.04370879,0.621213469,1.609752605,14.51651904,3.428092172,1.594677471,1.770971379,13.30860359,14.29004863,-747.277873,-746.993732,-747.240495,7.731874407,-1.017107709,4.374491058,3.357383349,1.288381071,0.776167876,29.3
00005758_LB-C,Cc1ccc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)cc1,102.4932861,-13.00486565,-0.29759,0.03409,-8.097840526,0.927636626,-3.58510195,9.025477152,0.712037479,1.404420455,13.84330873,3.20414235,1.527544449,1.705450161,13.24147056,14.22452741,-966.427524,-966.13424,-966.398155,7.980668238,-0.799171607,4.389919922,3.590748315,1.468531738,0.680952256,29.3
00005759_LB-C,Cc1ccc(N2[C]N3CC[C@@H](C)C3=N2)cc1,124.1232224,4.856701851,-0.28905,0.04336,-7.86545517,1.179886304,-3.342784433,9.045341474,0.617677497,1.618967834,14.54673246,3.436527706,1.522812692,1.726120138,13.23673881,14.24519738,-668.64306,-668.358553,-668.60453,7.74183378,-1.048455242,4.395144511,3.346689269,1.274170739,0.784824175,29.4
00005760_LB-C,Cc1ccc(N2[C]N3CC[C@@H](CCO)C3=N2)cc1,82.94955444,37.91044998,-0.28998,0.04266,-7.890761772,1.160838324,-3.364961724,9.051600096,0.625467723,1.598803524,14.48062094,3.411221104,1.57235065,1.75383255,13.28627676,14.2729098,-783.184035,-782.899037,-783.146752,7.755194577,-1.014522626,4.384858602,3.370335975,1.295271481,0.772038924,29.3
00005761_LB-C,Cc1ccc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc1,11.16153622,-10.74163818,-0.28957,0.03851,-7.879605098,1.047911014,-3.415847042,8.927516112,0.653485856,1.530255003,14.25587497,3.422377778,1.637353987,1.798605766,13.3512801,14.31768301,-899.693322,-899.409432,-899.657804,7.725044346,-0.966494505,4.345769426,3.37927492,1.313863883,0.761113851,29.3
00005762_LB-C,Cc1ccc(N2[C]N3CC[C@@H](Cl)C3=N2)cc1,115.2698593,-61.81199646,-0.29692,0.02201,-8.079608888,0.598922914,-3.740342987,8.678531802,0.806021455,1.240661764,13.30640285,3.222373988,1.484738524,1.680352673,13.19866464,14.19942992,-1088.930701,-1088.638365,-1088.912192,7.95487183,-0.503655803,4.229263816,3.725608014,1.64096586,0.6093972,29.3
00005763_LB-C,Cc1ccc(N2[C]N3CC[C@@H](F)C3=N2)cc1,113.1189804,-61.55337143,-0.29768,0.03069,-8.100289552,0.835117866,-3.632585843,8.935407418,0.738392739,1.354292841,13.6789583,3.201693324,1.486251747,1.681031287,13.20017786,14.20010853,-728.573389,-728.279676,-728.546492,7.992341928,-0.731905026,4.362123477,3.630218451,1.51055857,0.66200677,29.3
00005764_LB-C,Cc1ccc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc1,50.54983521,-22.94307899,-0.29015,0.04063,-7.89538771,1.105599182,-3.394894264,9.000986892,0.640224633,1.561951771,14.35979728,3.406595166,1.606526182,1.776284659,13.3204523,14.29536191,-860.374158,-860.089723,-860.338936,7.739874559,-0.958439931,4.349157245,3.390717314,1.321746175,0.756574915,29.2
00005765_LB-C,Cc1ccc(N2[C]OC(C#N)=N2)cc1,61.19138718,-166.0188751,-0.32766,-0.02333,-8.916087324,-0.634841962,-4.775464643,8.281245362,1.376910209,0.726263771,11.61987674,2.385895552,1.424396798,1.522027231,13.13832291,14.04110448,-624.663406,-624.337932,-624.684987,8.856603204,0.587249223,4.13467699,4.721926213,2.696291297,0.370879809,27.5
00005766_LB-C,Cc1ccc(N2[C]OC(C(C)C)=N2)cc1,110.4131088,-38.95488739,-0.30568,0.03325,-8.317980752,0.90477905,-3.706600851,9.222759802,0.744836153,1.34257715,13.64054676,2.984002124,1.502570552,1.66172892,13.21649667,14.18080617,-650.399707,-650.096773,-650.354483,8.243258248,-1.230608354,4.736933301,3.506324947,1.297708227,0.770589243,27.6
00005767_LB-C,Cc1ccc(N2[C]OC(C(F)(F)F)=N2)cc1,68.87998962,-157.6191864,-0.3245,0.01313,-8.8300993,0.357285682,-4.236406809,9.187384982,0.976727474,1.023827041,12.59547974,2.471883576,1.426687145,1.556606371,13.14061326,14.07568362,-869.530792,-869.207904,-869.518632,8.786234523,-0.330890624,4.558562574,4.22767195,1.960399778,0.510100037,27.3
00005768_LB-C,Cc1ccc(N2[C]OC(CCO)=N2)cc1,109.6821365,-104.5575485,-0.31384,0.02734,-8.540025776,0.743959676,-3.89803305,9.283985452,0.818326447,1.22200621,13.24523799,2.7619571,1.48001689,1.620341386,13.19394301,14.13941863,-686.307787,-685.996247,-686.268145,8.477439556,-1.078714319,4.778076937,3.699362619,1.432091191,0.698279555,27.3
00005769_LB-C,Cc1ccc(N2[C]OC(Cc3ccccc3)=N2)cc1,73.86662292,-75.16851807,-0.30583,0.03314,-8.322062462,0.901785796,-3.710138333,9.223848258,0.746170474,1.34017632,13.6326753,2.979920414,1.551446749,1.698565345,13.26537286,14.21764259,-802.812497,-802.509907,-802.770877,8.233897526,-1.132538468,4.683217997,3.550679529,1.346010919,0.742936024,27.5
00005770_LB-C,Cc1ccc(N2[C]OC(Cl)=N2)cc1,62.44089127,-165.8705597,-0.31561,0.02125,-8.588189954,0.57824225,-4.004973852,9.166432204,0.874921409,1.142959802,12.98607323,2.713792922,1.363030329,1.53662893,13.07695644,14.05570618,-992.042061,-991.728213,-992.006772,8.540243467,-0.960263095,4.750253281,3.789990186,1.511922077,0.661409748,27.6
00005771_LB-C,Cc1ccc(N2[C]OC(F)=N2)cc1,62.37477875,-165.8910675,-0.31875,0.01947,-8.67363375,0.529805958,-4.071913896,9.203439708,0.900776411,1.110153405,12.87851285,2.628349126,1.380689521,1.530887322,13.09461564,14.04996457,-631.688339,-631.370114,-631.670721,8.659347765,-0.479410445,4.569379105,4.08996866,1.830428517,0.54632016,27.4
00005772_LB-C,Cc1ccc(N2[C]OC(c3ccccc3)=N2)cc1,65.94461823,-105.1366272,-0.30234,-0.00086,-8.227094676,-0.023401804,-4.12524824,8.203692872,1.037195889,0.964138029,12.39978092,3.0748882,1.532274045,1.656081849,13.24620016,14.1751591,-763.499447,-763.200907,-763.504818,8.123691356,0.146152429,3.988769463,4.134921893,2.143214745,0.466588802,27.5
00005773_LB-C,Cc1ccc(N2[C]OC=N2)cc1,62.95681763,-166.1551819,-0.31296,0.02672,-8.516079744,0.727088608,-3.894495568,9.243168352,0.82044896,1.218844862,13.23487307,2.785903132,1.363556322,1.55573335,13.07748244,14.0748106,-532.438014,-532.125727,-532.396759,8.497766472,-1.122606307,4.810186389,3.687580082,1.413484402,0.707471549,27.5
00005774_LB-C,Cc1ccc(N2[C]SC(C#N)=C2C#N)cc1,60.86922073,-154.825058,-0.33767,-0.04564,-9.188473438,-1.241928296,-5.215200867,7.946545142,1.711329867,0.58434088,11.1545626,2.113509438,1.492789993,1.524442743,13.20671611,14.04351999,-1023.845755,-1023.512665,-1023.894112,9.063845226,1.31586167,3.873991778,5.189853448,3.476334018,0.287659355,28.9
00005775_LB-C,Cc1ccc(N2[C]SC(C(C)C)=C2C(C)C)cc1,32.16191101,116.871582,-0.29522,0.04177,-8.033349508,1.136620178,-3.448364665,9.169969686,0.648378308,1.542309462,14.29539721,3.268633368,1.616570437,1.836692476,13.33049655,14.35576972,-1075.283391,-1074.984693,-1075.245845,8.127990757,-1.021679224,4.574834991,3.553155766,1.379821996,0.724731163,28.4
00005776_LB-C,Cc1ccc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)cc1,20.54607201,-143.4476166,-0.32948,0.00062,-8.965612072,0.016871068,-4.474370502,8.98248314,1.114390702,0.897351349,12.18081141,2.336370804,1.49341464,1.968730121,13.20734076,14.48780737,-1513.568611,-1513.244045,-1513.571615,8.831895252,0.081743046,4.375076103,4.456819149,2.270044733,0.440519953,28.6
00005777_LB-C,Cc1ccc(N2[C]SC(CCO)=C2CCO)cc1,77.76486206,18.37847519,-0.30143,0.03862,-8.202332302,1.050904268,-3.575714017,9.25323657,0.690878842,1.447431792,13.98432744,3.099650574,1.57689677,2.976693247,13.29082289,15.49577049,-1147.099677,-1146.808953,-1147.066194,7.911007054,-0.911119306,4.41106318,3.499943874,1.388509597,0.720196678,28.4
00005778_LB-C,Cc1ccc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc1,-47.59654617,-45.26488113,-0.30015,0.03759,-8.16750171,1.022876526,-3.572312592,9.190378236,0.694281396,1.440338178,13.96107003,3.134481166,1.695852168,3.044171732,13.40977828,15.56324898,-1380.12445,-1379.838021,-1380.092795,7.794134091,-0.861376867,4.327755479,3.466378612,1.388223149,0.720345285,27.6
00005779_LB-C,Cc1ccc(N2[C]SC(Cl)=C2Cl)cc1,61.50369644,-160.6720581,-0.31763,0.02635,-8.643156982,0.71702039,-3.963068296,9.360177372,0.838975037,1.191930577,13.1466308,2.658825894,1.38820407,1.537835362,13.10213018,14.05691261,-1758.587734,-1758.264657,-1758.566033,8.791377478,-0.590514591,4.690946035,4.100431443,1.792126566,0.557996304,28.6
00005780_LB-C,Cc1ccc(N2[C]SC(F)=C2F)cc1,61.12503052,-159.2247925,-0.32054,0.02122,-8.722342156,0.577425908,-4.072458124,9.299768064,0.891684344,1.121473094,12.91562604,2.57964072,1.392191754,1.721304908,13.10611787,14.24038215,-1037.864702,-1037.546692,-1037.846591,8.653497314,-0.492825665,4.57316149,4.080335824,1.8203097,0.549357068,29.2
00005782_LB-C,Cc1ccc(N2[C]SC=C2)cc1,128.6210785,-117.3638763,-0.30823,0.03177,-8.387369822,0.864506178,-3.761431822,9.251876,0.764621648,1.307836369,13.52664423,2.914613054,1.380494572,2.703317575,13.09442069,15.22239482,-839.381851,-839.07875,-839.340365,8.247802551,-1.12889214,4.688347346,3.559455206,1.351192694,0.740086891,29.4
00005783_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(C#N)=C1C#N,-2.584928036,-10.18035126,-0.33284,-0.02468,-9.057042376,-0.671577352,-4.864309864,8.385465024,1.410864537,0.708785269,11.56257102,2.2449405,1.691292539,2.338623563,13.40521865,14.85770081,-1030.028871,-1029.706569,-1030.061028,8.770288643,0.87503699,3.947625826,4.822662816,2.945830945,0.339462793,35.2
00005784_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(C#N)=N1,24.61700439,-9.353432655,-0.32685,0.0026,-8.89404609,0.07074964,-4.411648225,8.96479573,1.085503822,0.92123121,12.25910489,2.407936786,1.653238105,2.349951597,13.36716422,14.86902884,-953.823959,-953.501348,-953.827969,8.778696965,0.109117714,4.334789626,4.44390734,2.277885912,0.439003549,34.5
00005785_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(C(C)C)=C1C(C)C,-160.208847,41.81114197,-0.29019,0.04855,-7.896476166,1.32111347,-3.287681348,9.217589636,0.586316438,1.705563643,14.83064899,3.40550671,1.783001887,1.969471684,13.496928,14.48854893,-1081.468313,-1081.193106,-1081.42242,7.48876776,-1.24881278,4.36879027,3.11997749,1.114068076,0.897611216,36.2
00005786_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(C(C)C)=N1,-20.41278076,27.04671288,-0.30965,0.04267,-8.42601001,1.161110438,-3.632449786,9.587120448,0.688146744,1.453178422,14.00316857,2.875972866,1.709936791,2.790426991,13.42386291,15.30950424,-979.55341,-979.254872,-979.517631,8.123636933,-0.973596681,4.548616807,3.575020126,1.404907189,0.711790792,34.7
00005787_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(C(F)(F)F)=C1C(F)(F)F,-30.5701313,-17.921278,-0.32624,0.02546,-8.877447136,0.692802244,-4.092322446,9.57024938,0.874956458,1.142914017,12.98592312,2.42453574,1.699567688,1.770286075,13.4134938,14.28936332,-1519.750368,-1519.424095,-1519.734753,8.878345112,-0.424906011,4.651625562,4.226719551,1.920313439,0.520748321,36.4
00005788_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(C(F)(F)F)=N1,22.59275436,-7.106146336,-0.32351,0.03628,-8.803160014,0.987229592,-3.907965211,9.790389606,0.779958342,1.282119757,13.4423287,2.498822862,1.658541172,2.427645044,13.37246729,14.94672229,-1198.689246,-1198.370399,-1198.658222,8.676273256,-0.844206474,4.760239865,3.916033391,1.610771511,0.620820516,34.5
00005789_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(CCO)=C1CCO,-53.12853622,23.15764999,-0.29261,0.05123,-7.962327754,1.394040022,-3.284143866,9.356367776,0.576377564,1.734973848,14.92707448,3.339655122,1.753369437,1.918357844,13.46729555,14.43743509,-1153.281639,-1153.002246,-1153.231632,7.60267468,-1.36076048,4.48171758,3.1209571,1.086678606,0.920235288,36.1
00005790_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(CCO)=N1,-9.954839706,21.24586487,-0.31399,0.03731,-8.544107486,1.015257334,-3.764425076,9.55936482,0.741204903,1.349154594,13.66211183,2.75787539,1.694403493,2.681824795,13.40832961,15.20090204,-1015.458027,-1015.154559,-1015.4274,8.257789135,-0.833403548,4.545596342,3.712192794,1.515794002,0.659720251,34.7
00005791_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(Cc2ccccc2)=C1Cc1ccccc1,-143.9957886,18.62006378,-0.293,0.04288,-7.9729402,1.166824832,-3.403057684,9.139765032,0.63353935,1.57843392,14.41383632,3.329042676,1.841586289,1.972043539,13.5555124,14.49112078,-1386.313599,-1386.036908,-1386.273936,7.529149477,-1.079285758,4.304217618,3.22493186,1.208138903,0.827719394,35
00005792_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(Cc2ccccc2)=N1,-84.39260101,-47.22920609,-0.31017,0.03753,-8.440159938,1.021243842,-3.709458048,9.46140378,0.727168998,1.375196141,13.74749271,2.861822938,1.745123069,2.788351593,13.45904918,15.30742884,-1131.973204,-1131.674953,-1131.940695,8.115827261,-0.884615403,4.500221332,3.615605929,1.452440366,0.688496425,34.2
00005793_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(Cl)=C1Cl,22.73568344,-9.800984383,-0.3072,0.04147,-8.35934208,1.128456758,-3.615442661,9.487798838,0.688854489,1.451685394,13.99827347,2.942640796,1.633592754,1.770633706,13.34751887,14.28971095,-1764.768876,-1764.470262,-1764.729114,8.125705,-1.081979687,4.603842343,3.521862656,1.347083115,0.742344692,34.7
00005794_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(Cl)=N1,25.03701973,-9.657419205,-0.3195,0.0394,-8.6940423,1.07212916,-3.81095657,9.76617146,0.743555959,1.34488869,13.64812547,2.607940576,1.62734462,1.742191576,13.34127074,14.26126882,-1321.198463,-1320.883034,-1321.160818,8.583264691,-1.024373153,4.803818922,3.779445769,1.486755699,0.672605459,34.1
00005795_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(F)=C1F,22.49234772,-7.149782181,-0.3088,0.03976,-8.40288032,1.081925264,-3.660477528,9.484805584,0.706345302,1.415738162,13.88041542,2.899102556,1.634648065,1.762181857,13.34857418,14.2812591,-1044.042141,-1043.738558,-1044.003309,8.260918446,-1.056673085,4.658795765,3.602122681,1.392558127,0.718102879,35.5
00005796_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(F)=N1,25.05498886,-9.54817009,-0.31983,0.03625,-8.703022062,0.98641325,-3.858304406,9.689435312,0.768182686,1.301773677,13.50676684,2.598960814,1.629067504,1.788659467,13.34299362,14.30773671,-960.841515,-960.525621,-960.809152,8.595917992,-0.880642538,4.738280265,3.857637727,1.570334383,0.636807046,34.6
00005797_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(c2ccccc2)=C1c1ccccc1,-122.1834259,-8.891341209,-0.28753,0.02692,-7.824093842,0.732530888,-3.545781477,8.55662473,0.734668557,1.361158023,13.70146676,3.477889034,1.803457712,1.928729194,13.51738383,14.44780644,-1307.670095,-1307.397481,-1307.651948,7.4182086,-0.493805276,3.956006938,3.462201662,1.515017609,0.660058334,37
00005798_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C(c2ccccc2)=N1,-41.45909882,-5.236224174,-0.30845,0.01835,-8.39335633,0.49932919,-3.94701357,8.89268552,0.8759399,1.141630836,12.98171603,2.908626546,1.725745478,2.662979972,13.43967159,15.18205722,-1092.652116,-1092.354647,-1092.642173,8.094547947,-0.27056295,4.182555448,3.911992498,1.82946592,0.546607613,35.3
00005799_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)C=C1,3.324160337,1.377842903,-0.30226,0.04891,-8.224917764,1.330909574,-3.447004095,9.555827338,0.621706358,1.608476392,14.51233479,3.077065112,1.631311119,3.125119468,13.34523723,15.64419671,-845.555788,-845.265007,-845.507654,7.912558103,-1.309793528,4.611175816,3.301382288,1.181816249,0.84615523,34.9
00005800_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)CC1,-10.70945263,20.71218109,-0.29391,0.05292,-7.997702574,1.440027288,-3.278837643,9.437729862,0.569563679,1.755729932,14.99512621,3.304280302,1.651661647,1.798829676,13.36558776,14.31790692,-846.76222,-846.477308,-846.711617,7.752854397,-1.376978474,4.564916435,3.187937961,1.113158213,0.898344897,37.8
00005801_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)N=C1,24.90493202,-9.517292976,-0.31542,0.04169,-8.583019788,1.134443266,-3.724288261,9.717463054,0.713680257,1.401187704,13.8327097,2.718963088,1.625073841,2.636003294,13.33899996,15.15508054,-861.591551,-861.284154,-861.547904,8.364702726,-1.187695976,4.776199351,3.588503375,1.34807569,0.741798111,34.2
00005802_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)N=N1,26.38908195,-10.08014297,-0.3252,0.03429,-8.84914728,0.933078906,-3.958034187,9.782226186,0.800739746,1.248845214,13.33323344,2.452835596,1.619193586,2.188263596,13.3331197,14.70734084,-877.604233,-877.277724,-877.573539,8.884767003,-0.835226712,4.859996857,4.024770145,1.666541687,0.600044996,33.5
00005803_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)[C@@H](C#N)[C@@H]1C#N,-13.85958385,6.441935062,-0.32131,0.03001,-8.743294934,0.816614114,-3.96334041,9.559909048,0.821559448,1.21719737,13.22947153,2.558687942,1.678937894,2.292645287,13.39286401,14.81172253,-1031.22711,-1030.917364,-1031.202019,8.428622304,-0.682761237,4.555691771,3.872930534,1.64624734,0.607442136,38.6
00005804_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)[C@@H](C(C)C)[C@@H]1C(C)C,-156.7893982,44.76863861,-0.28542,0.05263,-7.766677788,1.432135982,-3.167270903,9.19881377,0.545266228,1.833966508,15.25163582,3.535305088,1.800014338,2.04829549,13.51394045,14.56737274,-1082.671296,-1082.398796,-1082.624896,7.4151065,-1.26260896,4.33885773,3.07624877,1.090529707,0.916985566,41.9
00005805_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)[C@@H](C(F)(F)F)[C@@H]1C(F)(F)F,-26.35874748,3.842597485,-0.31057,0.04264,-8.451044498,1.160294096,-3.645375201,9.611338594,0.691306431,1.446536522,13.98139217,2.850938378,1.711219944,1.798033847,13.42514606,14.31711109,-1520.973188,-1520.671499,-1520.936323,8.209380055,-1.003148261,4.606264158,3.603115897,1.409216202,0.709614322,40.5
00005806_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)[C@@H](C)[C@@H]1C,-40.33021927,31.05938148,-0.28916,0.0536,-7.868448424,1.45853104,-3.204958692,9.326979464,0.550647734,1.816043067,15.1928713,3.433534452,1.705812824,1.857406438,13.41973894,14.37648368,-925.406144,-925.128282,-925.355939,7.561014027,-1.366148337,4.463581182,3.097432845,1.074707711,0.930485554,39.4
00005807_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)[C@@H](CCO)[C@@H]1CCO,-53.00973892,29.02310944,-0.28985,0.05248,-7.88722429,1.428054272,-3.229585009,9.315278562,0.559844736,1.786209526,15.09505785,3.414758586,1.770380151,1.934500084,13.48430627,14.45357733,-1154.480644,-1154.203072,-1154.427278,7.553122721,-1.452163572,4.502643147,3.050479574,1.033329239,0.96774577,38.8
00005808_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)[C@@H](Cc2ccccc2)[C@@H]1Cc1ccccc1,-144.0322723,28.302248,-0.2852,0.03831,-7.76069128,1.042468734,-3.359111273,8.803160014,0.640885121,1.560342044,14.35451957,3.541291596,1.853980766,1.981386024,13.56790688,14.50046327,-1387.511617,-1387.241804,-1387.478145,7.341989468,-0.910819981,4.126404724,3.215584744,1.252904881,0.798145186,40.9
00005809_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)[C@@H](Cl)[C@@H]1Cl,5.11935854,0.820532441,-0.31399,0.02082,-8.544107486,0.566541348,-3.988783069,9.110648834,0.873175482,1.145245166,12.99356612,2.75787539,1.66430796,1.787499538,13.37823408,14.30657678,-1765.989546,-1765.684866,-1765.977869,8.290769352,-0.317747518,4.304258435,3.986510917,1.846110025,0.541679524,40
00005810_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)[C@@H](F)[C@@H]1F,-0.507497072,0.32712239,-0.31469,0.04197,-8.563155466,1.142062458,-3.710546504,9.705217924,0.709317167,1.409806568,13.86096785,2.73882741,1.65834649,2.446813745,13.37227261,14.96589099,-1045.282594,-1044.976207,-1045.247507,8.337219212,-0.954766392,4.645992802,3.69122641,1.466333784,0.681972966,37.5
00005811_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1,-143.072998,14.22074795,-0.28493,0.03995,-7.753344202,1.08709543,-3.333124386,8.840439632,0.628346476,1.591478649,14.4566053,3.548638674,1.814224398,2.069918772,13.52815051,14.58899602,-1308.871809,-1308.593975,-1308.839129,7.560252108,-0.889268552,4.22476033,3.335491778,1.31670255,0.759472973,39
00005812_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)[C@@H]2CCCC[C@H]21,-55.12530899,26.24207115,-0.28324,0.05287,-7.707356936,1.438666718,-3.134345109,9.146023654,0.537070515,1.861952896,15.34339313,3.59462594,1.739126275,1.890520201,13.45305239,14.40959745,-1002.825173,-1002.55462,-1002.777457,7.362125904,-1.298419162,4.330272533,3.031853371,1.06138064,0.94216906,37.3
00005813_LB-C,Cc1cccc(C)c1N1[C]N(c2c(C)cccc2C)c2ccccc21,-40.92486954,-5.587449551,-0.3084,0.03508,-8.39199576,0.954575912,-3.718709924,9.346571672,0.739779461,1.35175421,13.67063504,2.909987116,1.699578301,2.941035512,13.41350442,15.46011276,-999.209462,-998.918101,-999.181907,7.928340715,-0.749810127,4.339075421,3.589265294,1.484512725,0.67362171,35.2
00005814_LB-C,Cc1cccc(C)c1N1[C]N2C(=C1)CO[C@H]1Cc3ccccc3[C@H]12,-33.07000351,-31.39259529,-0.3022,0.05183,-8.22328508,1.410366862,-3.406459109,9.633651942,0.602261932,1.66040712,14.68259698,3.078697796,1.666350946,3.071436411,13.38027706,15.59051366,-996.990755,-996.700901,-996.942673,7.887333136,-1.308378535,4.597855835,3.2894773,1.176707285,0.849829021,36.3
00005815_LB-C,Cc1cccc(C)c1N1[C]N2C(=C1C#N)CO[C@H]1Cc3ccccc3[C@H]12,-34.60218811,-31.76769066,-0.32088,0.02454,-8.731594032,0.667767756,-4.031913138,9.399361788,0.864756774,1.156394526,13.03012087,2.570388844,1.679733558,1.780179699,13.39365967,14.29925694,-1089.232414,-1088.917723,-1089.215512,8.563182677,-0.459927083,4.51155488,4.051627797,1.819293818,0.549663826,36.7
00005816_LB-C,Cc1cccc(C)c1N1[C]N2C(=C1C(C)C)CO[C@H]1Cc3ccccc3[C@H]12,-43.74760818,12.74456406,-0.29332,0.05056,-7.981647848,1.375808384,-3.302919732,9.357456232,0.582919037,1.715504103,14.86324018,3.320335028,1.74258644,1.914533765,13.45651255,14.43361101,-1114.948426,-1114.667657,-1114.899318,7.640117567,-1.336297431,4.488207499,3.151910068,1.106737721,0.903556445,36.8
00005817_LB-C,Cc1cccc(C)c1N1[C]N2C(=C1C(F)(F)F)CO[C@H]1Cc3ccccc3[C@H]12,-33.60330963,-21.41357422,-0.31615,0.04482,-8.60288411,1.219614948,-3.691634581,9.822499058,0.693721923,1.44149978,13.9648785,2.699098766,1.697093024,1.80470921,13.41101914,14.32378646,-1334.094547,-1333.777818,-1334.054061,8.618639511,-1.10168074,4.860160125,3.758479385,1.45326151,0.6881074,36.9
00005818_LB-C,Cc1cccc(C)c1N1[C]N2C(=C1CCO)CO[C@H]1Cc3ccccc3[C@H]12,-30.20102692,21.62558174,-0.29227,0.054,-7.953075878,1.4694156,-3.241830139,9.422491478,0.557679605,1.793144291,15.11779445,3.348906998,1.725633482,1.922567189,13.4395596,14.44164443,-1150.852846,-1150.572662,-1150.803027,7.624198898,-1.355644737,4.489921817,3.13427708,1.093971479,0.914100614,36.7
00005819_LB-C,Cc1cccc(C)c1N1[C]N2C(=C1Cc1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-75.65393066,-28.09598351,-0.29417,0.04341,-8.004777538,1.181246874,-3.411765332,9.186024412,0.633578911,1.578335363,14.41351319,3.297205338,1.774840617,1.937025632,13.48876673,14.45610288,-1267.366193,-1267.08628,-1267.326933,7.616824608,-1.068319564,4.342572086,3.274252522,1.234375546,0.810126224,36.2
00005820_LB-C,Cc1cccc(C)c1N1[C]N2C(=C1Cl)CO[C@H]1Cc3ccccc3[C@H]12,-33.84550476,-31.56246376,-0.30263,0.03854,-8.234985982,1.048727356,-3.593129313,9.283713338,0.695334819,1.438156084,13.95391573,3.066996894,1.669876438,1.815283025,13.38380255,14.33436027,-1456.596089,-1456.302566,-1456.562402,7.987171762,-0.916670432,4.451921097,3.535250665,1.403663384,0.712421519,31.8
00005821_LB-C,Cc1cccc(C)c1N1[C]N2C(=C1F)CO[C@H]1Cc3ccccc3[C@H]12,-31.50694275,-32.71632004,-0.30394,0.04806,-8.270632916,1.307779884,-3.481426516,9.5784128,0.632689927,1.58055306,14.42078422,3.03134996,1.667657596,1.856216922,13.38158371,14.37529417,-1096.236077,-1095.940601,-1096.190373,8.040315626,-1.243669826,4.641992726,3.3983229,1.243926824,0.803905809,36.4
00005822_LB-C,Cc1cccc(C)c1N1[C]N2C(=C1c1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-75.58854675,-59.70732117,-0.28871,0.02971,-7.856203294,0.808450694,-3.5238763,8.664653988,0.716572421,1.395532357,13.81416785,3.445779582,1.750893751,1.907459383,13.46481987,14.42653663,-1228.049834,-1227.773586,-1228.028483,7.517094827,-0.580990601,4.049042714,3.468052113,1.485213457,0.673303891,37.1
00005823_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2C,91.3002243,44.42120743,-0.30888,0.05391,-8.405057232,1.466966574,-3.469045329,9.872023806,0.609514104,1.640651124,14.61782417,2.896925644,1.555407725,2.807531114,13.26933384,15.32660836,-707.963215,-707.659921,-707.914123,8.253054352,-1.335862049,4.7944582,3.458596151,1.247470187,0.801622364,30.3
00005824_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2C(C)(C)C,9.648438454,177.2532501,-0.30746,0.05263,-8.366417044,1.432135982,-3.467140531,9.798553026,0.613410135,1.630230646,14.58365917,2.935565832,1.652687342,2.826202936,13.36661346,15.34528018,-825.915505,-825.617286,-825.868481,8.114956497,-1.279588874,4.697272685,3.417683811,1.243334528,0.804288771,40.4
00005825_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2C(C)C,-27.1727066,106.1777115,-0.30688,0.05374,-8.350634432,1.462340636,-3.444146898,9.812975068,0.604411393,1.654502235,14.66323698,2.951348444,1.622124917,2.823881053,13.33605103,15.3429583,-786.597179,-786.298673,-786.548775,8.122766168,-1.317140606,4.719953387,3.402812781,1.226615379,0.815251477,38.7
00005826_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2C(F)(c1ccccc1)c1ccccc1,-72.7009964,-69.48950958,-0.29986,0.03586,-8.159610404,0.975800804,-3.5919048,9.135411208,0.70614118,1.416147406,13.88175718,3.142372472,1.750400818,2.70892734,13.46432693,15.22800459,-1269.312141,-1269.02439,-1269.281262,7.830107561,-0.840260821,4.335184191,3.49492337,1.408762445,0.709842886,54.5
00005827_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,143.2805176,-33.35136414,-0.32421,-0.01171,-8.822207994,-0.318645494,-4.570426744,8.5035625,1.228238201,0.814174318,11.90810382,2.479774882,1.851927274,1.936581195,13.56585339,14.45565844,-2593.711605,-2593.393132,-2593.729818,8.666096192,0.495601228,4.085247482,4.58084871,2.568286866,0.389364605,40.7
00005828_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2C(O)(c1ccccc1)c1ccccc1,-80.53797913,-52.22116089,-0.29888,0.03711,-8.132943232,1.009815054,-3.561564089,9.142758286,0.693704152,1.441536709,13.96499958,3.169039644,1.759148373,2.799843562,13.47307449,15.31892081,-1245.286391,-1244.998921,-1245.255225,7.822461158,-0.848070492,4.335265825,3.487195333,1.402512762,0.71300599,49.9
00005829_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-183.827301,29.59795761,-0.30061,0.03573,-8.180018954,0.972263322,-3.603877816,9.152282276,0.70954626,1.40935138,13.85947546,3.121963922,1.841737818,2.981293747,13.55566393,15.50037099,-1654.025832,-1653.737921,-1653.995255,7.834461385,-0.832042978,4.333252182,3.501209204,1.414464861,0.706981154,45.9
00005830_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2C(c1ccccc1)c1ccccc1,-76.53421021,-47.87186813,-0.29967,0.03806,-8.154440238,1.035665884,-3.559387177,9.190106122,0.689286767,1.450774986,13.99528857,3.147542638,1.749717995,2.620936859,13.46364411,15.1400141,-1170.061405,-1169.773087,-1170.028637,7.845536425,-0.891663155,4.36859979,3.476936635,1.383634224,0.722734363,46.2
00005831_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2C1CCCCC1,53.30261993,154.4456635,-0.3077,0.05364,-8.37294778,1.459619496,-3.456664142,9.832567276,0.607599554,1.645820825,14.63477376,2.929035096,1.689601536,2.843122668,13.40352765,15.36219991,-903.337549,-903.038447,-903.289622,8.138984163,-1.304160768,4.721572465,3.417411697,1.236738692,0.808578244,34.7
00005832_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,176.7473602,41.2246933,-0.3103,0.05297,-8.44369742,1.441387858,-3.501154781,9.885085278,0.620029289,1.612827034,14.52659898,2.858285456,1.825857388,2.788147835,13.5397835,15.30722508,-1427.803384,-1427.501237,-1427.756306,8.221842876,-1.281058289,4.751450583,3.470392293,1.26736272,0.789040094,30.5
00005834_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2Cc1ccccc1,20.17051506,13.00772572,-0.30984,0.04352,-8.431180176,1.184240128,-3.623470024,9.615420304,0.682733287,1.464700813,14.04094635,2.8708027,1.670802909,2.783610574,13.38472902,15.30268782,-939.013788,-938.711811,-938.972155,8.217216938,-1.132892216,4.675054577,3.542162361,1.341900291,0.745211851,30.3
00005835_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CC[C@H]2c1ccccc1,15.34956169,-7.257860661,-0.30742,0.04364,-8.365328588,1.187505496,-3.588911546,9.552834084,0.674160462,1.483326383,14.1020129,2.936654288,1.639920608,2.801826103,13.35384672,15.32090335,-899.693471,-899.394615,-899.652791,8.132290158,-1.106959752,4.619624955,3.512665203,1.335478199,0.748795451,35.4
00005836_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2C,87.19258881,34.41344452,-0.31259,0.0511,-8.506011526,1.39050254,-3.557754493,9.896514066,0.639498764,1.563724679,14.36561001,2.79597135,1.568454837,2.669409071,13.28238095,15.18848632,-783.181804,-782.87517,-783.135608,8.343940428,-1.257057834,4.800499131,3.543441297,1.3077782,0.764655658,34.1
00005837_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(C)(C)C,9.537891388,181.5257263,-0.30983,0.04993,-8.430908062,1.358665202,-3.53612143,9.789573264,0.63864657,1.565811276,14.37245121,2.871074814,1.662883922,2.74422753,13.37681004,15.26330478,-901.129311,-900.829293,-901.085142,8.163909805,-1.201900327,4.682905066,3.481004739,1.293790267,0.772922803,43
00005838_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(C)C,-36.3011055,105.9356689,-0.31174,0.05006,-8.482881836,1.362202684,-3.560339576,9.84508452,0.64377395,1.553340268,14.33156326,2.81910104,1.633772628,2.710359827,13.34769874,15.22943707,-861.813972,-861.510906,-861.769423,8.246850152,-1.212240659,4.729545406,3.517304747,1.30788814,0.764591382,42.6
00005839_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-88.01317596,-49.51328659,-0.30553,0.03209,-8.313899042,0.873213826,-3.720342608,9.187112868,0.753280673,1.327526427,13.59120085,2.988083834,1.761785905,2.800767479,13.47571202,15.31984473,-1344.526724,-1344.232399,-1344.499611,8.008995305,-0.737782688,4.373388997,3.635606308,1.511143102,0.661750696,43.8
00005840_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,142.7317657,-36.58649826,-0.32869,-0.01174,-8.944115066,-0.319461836,-4.631788451,8.62465323,1.243729092,0.804033617,11.87485611,2.35786781,1.860453675,1.932048046,13.57437979,14.45112529,-2668.92547,-2668.602663,-2668.944334,8.7840304,0.51331585,4.135357275,4.648673125,2.61285306,0.382723397,48.1
00005841_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-87.19113159,-46.16678238,-0.3057,0.04415,-8.31852498,1.20138331,-3.558570835,9.51990829,0.665102331,1.503528034,14.16824685,2.983457896,1.766190729,2.526320754,13.48011684,15.045398,-1320.50454,-1320.211004,-1320.466656,7.98752551,-1.030876678,4.509201094,3.478324416,1.341561453,0.745400069,50.4
00005842_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-186.3364105,29.9668026,-0.30905,0.03771,-8.40968317,1.026141894,-3.691770638,9.435825064,0.72220343,1.384651414,13.77849315,2.892299706,1.847888158,2.649147839,13.56181427,15.16822508,-1729.243634,-1728.949415,-1729.214659,8.006110897,-0.788450315,4.397280606,3.608830291,1.480876164,0.675275911,62.6
00005843_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2C(c1ccccc1)c1ccccc1,-85.21875763,-47.18972778,-0.31284,0.04356,-8.512814376,1.185328584,-3.663742896,9.69814296,0.692040325,1.445002501,13.97636267,2.7891685,1.757224662,2.654657375,13.47115078,15.17373462,-1245.279764,-1244.976396,-1245.241954,8.255067995,-1.028863034,4.641965515,3.613102481,1.406140297,0.71116659,44.9
00005844_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2C1CCCCC1,54.10404587,153.6733551,-0.31034,0.04974,-8.444785876,1.353495036,-3.54564542,9.798280912,0.641520771,1.558795982,14.34945059,2.857197,1.699299516,2.710232587,13.41322563,15.22930983,-978.55071,-978.250602,-978.506943,8.166358831,-1.190961344,4.678660088,3.487698744,1.299949376,0.769260725,46.1
00005845_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C,177.0404968,43.15097427,-0.31535,0.05016,-8.58111499,1.364923824,-3.608095583,9.946038814,0.654449172,1.528002544,14.24848997,2.720867886,1.832998714,2.637411258,13.54692483,15.1564885,-1503.023463,-1502.716343,-1502.979285,8.357165168,-1.202145229,4.779655199,3.577509969,1.338859923,0.746904126,32.5
00005846_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2COc1ccccc1,34.3405838,11.81392765,-0.30564,0.04742,-8.316892296,1.290364588,-3.513263854,9.607256884,0.642380185,1.556710533,14.34261315,2.98509058,1.686917487,1.830155306,13.4008436,14.34923255,-1089.448036,-1089.143155,-1089.397583,8.296238843,-1.372896764,4.834567804,3.46167104,1.23932137,0.806893211,35.2
00005847_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2Cc1ccccc1,26.52532578,13.56999493,-0.31257,0.04437,-8.505467298,1.207369818,-3.64904874,9.712837116,0.685461753,1.458870602,14.02183119,2.796515578,1.679854627,2.646006214,13.39378074,15.16508346,-1014.231862,-1013.927593,-1014.189291,8.279585467,-1.158416509,4.719000988,3.560584479,1.343267554,0.744453327,34.8
00005848_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)COC[C@@H]2c1ccccc1,21.12751579,-15.81537914,-0.31323,0.04462,-8.523426822,1.214172668,-3.654627077,9.73759949,0.68581066,1.458128399,14.01939777,2.778556054,1.649184698,2.664623762,13.36311081,15.18370101,-974.91181,-974.606692,-974.869836,8.302687945,-1.142171304,4.722429624,3.580258321,1.357166825,0.736829092,33.1
00005849_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)CO[C@H]1Cc3ccccc3[C@H]12,-20.13364029,-33.18283463,-0.31488,0.04554,-8.568325632,1.239207156,-3.664559238,9.807532788,0.684626537,1.460650364,14.02766639,2.733657244,1.660655572,2.616390058,13.37458169,15.1354673,-1013.028777,-1012.722786,-1012.987295,8.326443497,-1.128783295,4.727613396,3.598830101,1.36977974,0.730044379,35.7
00005850_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)C[C@@H]1CCc3ccccc3[C@@H]12,1.075857997,30.74096107,-0.30901,0.04281,-8.408594714,1.164920034,-3.62183734,9.573514748,0.685103959,1.459632493,14.02432915,2.893388162,1.680017402,2.780344203,13.39394352,15.29942145,-977.128717,-976.829088,-977.090602,8.153324571,-1.037162511,4.595243541,3.55808103,1.377504859,0.725950252,34.4
00005851_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2C,120.8525162,18.26111794,-0.31229,0.05173,-8.497848106,1.407645722,-3.545101192,9.905493828,0.634382429,1.576336221,14.40695872,2.80413477,1.531462619,1.675736884,13.24538873,14.19481413,-743.856783,-743.546915,-743.809543,8.431942095,-1.285466536,4.858704316,3.57323778,1.313933448,0.761073555,30.2
00005852_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(C)(C)C,-33.97399902,125.6162415,-0.31263,0.05155,-8.507099982,1.40274767,-3.552176156,9.909847652,0.636637206,1.570753312,14.38865437,2.794882894,1.633659449,2.689282266,13.34758556,15.20835951,-861.810446,-861.504475,-861.764231,8.325899269,-1.257574851,4.79173706,3.534162209,1.303316768,0.767273179,35.8
00005853_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(C)C,32.88478088,80.36681366,-0.31217,0.05183,-8.494582738,1.410366862,-3.542107938,9.9049496,0.633346415,1.578914755,14.41541281,2.807400138,1.60208445,2.585051769,13.31601056,15.10412902,-822.491674,-822.185555,-822.444869,8.329926557,-1.273629577,4.801778067,3.52814849,1.296169002,0.771504332,37.2
00005854_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-64.77159882,-89.5011673,-0.30776,0.02741,-8.374580464,0.745864474,-3.814357995,9.120444938,0.797621553,1.253727405,13.34924039,2.927402412,1.739046789,2.58200591,13.4529729,15.10108316,-1305.207759,-1304.910554,-1305.185634,8.087364137,-0.602052225,4.344708181,3.742655956,1.61201547,0.620341441,50.2
00005855_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,165.8032227,-36.71611404,-0.32318,-0.016,-8.794180252,-0.4353824,-4.614781326,8.358797852,1.273879753,0.785003449,11.81246303,2.507802624,1.849690956,1.897171493,13.56361707,14.41624874,-2629.59709,-2629.278271,-2629.620312,8.675511337,0.631903131,4.021804103,4.653707234,2.692447278,0.371409315,57.7
00005856_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(O)(c1ccccc1)c1ccccc1,-83.04808044,-80.37620544,-0.30687,0.03058,-8.350362318,0.832124612,-3.759118853,9.18248693,0.769452473,1.299625429,13.49972351,2.951620558,1.745120919,2.578281174,13.45904703,15.09735842,-1281.177573,-1280.881534,-1281.152439,8.055635645,-0.683931328,4.369783486,3.685852158,1.554482754,0.643300801,46.3
00005857_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-184.4130096,11.23328114,-0.31146,0.03327,-8.475262644,0.905323278,-3.784969683,9.380585922,0.763598117,1.309589399,13.53239178,2.826720232,1.828817777,2.652157498,13.54274389,15.17123474,-1689.917022,-1689.616783,-1689.88894,8.169923525,-0.764150535,4.46703703,3.702886495,1.534727416,0.651581505,64.2
00005858_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2C(c1ccccc1)c1ccccc1,-90.0043335,-70.78798676,-0.30981,0.03293,-8.430363834,0.896071402,-3.767146216,9.326435236,0.760815373,1.314379329,13.54809624,2.871619042,1.738529159,1.839211865,13.45245527,14.35828911,-1205.95678,-1205.650389,-1205.927935,8.337328057,-0.784912833,4.561120445,3.776207612,1.563184321,0.639719825,33.1
00005859_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2C1CCCCC1,18.55926132,158.8589478,-0.312,0.05234,-8.4899568,1.424244676,-3.532856062,9.914201476,0.629454222,1.588677881,14.44742259,2.812026076,1.671948901,1.773854464,13.38587502,14.29293171,-939.238599,-938.930456,-939.191703,8.38500243,-1.276105814,4.830554122,3.554448308,1.307728105,0.76468495,30.5
00005860_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C,192.6972504,33.40218353,-0.31297,0.05093,-8.516351858,1.385876602,-3.565237628,9.90222846,0.641821151,1.558066445,14.3470587,2.785631018,1.813091218,1.887670051,13.52701733,14.4067473,-1463.69855,-1463.389179,-1463.653201,8.418418029,-1.234009779,4.826213904,3.592204125,1.336858533,0.748022304,30
00005861_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2COc1ccccc1,25.21752739,-21.81697273,-0.31171,0.04331,-8.482065494,1.178525734,-3.65176988,9.660591228,0.690197056,1.448861583,13.98901521,2.819917382,1.661482756,1.729940715,13.37540887,14.24901796,-1050.122747,-1049.809041,-1050.079879,8.536379448,-1.166498295,4.851438872,3.684940577,1.39945977,0.714561448,32.1
00005862_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2Cc1ccccc1,20.56476402,-17.1496067,-0.31242,0.03692,-8.501385588,1.004644888,-3.74837035,9.506030476,0.739019316,1.353144604,13.67519365,2.800597288,1.65403706,1.750093995,13.36796317,14.26917124,-974.907416,-974.598788,-974.872234,8.398199959,-0.957351475,4.677775717,3.720424242,1.479501945,0.675903133,30.1
00005863_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)OC[C@@H]2c1ccccc1,41.92359161,-25.48629379,-0.31246,0.03318,-8.502474044,0.902874252,-3.799799896,9.405348296,0.767567494,1.302817026,13.51018761,2.799508832,1.623914766,1.723442112,13.33784088,14.24251936,-935.587033,-935.279422,-935.556586,8.370525965,-0.828505496,4.599515731,3.771010235,1.545871242,0.646884406,33.4
00005864_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C,94.53974915,38.10803986,-0.31805,0.04328,-8.65458577,1.177709392,-3.738438189,9.832295162,0.71071504,1.407033683,13.85187656,2.647397106,1.570749894,2.490271476,13.28467601,15.00934872,-800.195118,-799.879099,-800.156092,8.599319417,-1.061952096,4.830635757,3.76868366,1.470093922,0.680228647,32.2
00005865_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(C)(C)C,10.67659473,178.2190857,-0.31861,0.04271,-8.669824154,1.162198894,-3.75381263,9.832023048,0.716592567,1.395493125,13.81403922,2.632158722,1.665167353,2.544934953,13.37909347,15.0640122,-918.147137,-917.836212,-918.109732,8.460704545,-1.017842417,4.739273481,3.721431064,1.461094113,0.684418609,40.3
00005866_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(C)C,-25.01700592,106.2764893,-0.31883,0.0466,-8.675810662,1.26805124,-3.703879711,9.943861902,0.689808701,1.449677279,13.99168958,2.626172214,1.635331656,2.529368569,13.34925777,15.04844581,-878.828757,-878.517369,-878.787603,8.473303423,-1.119857956,4.796580689,3.676722734,1.409159038,0.709643108,38.1
00005867_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-89.91855621,-53.81552124,-0.31822,0.02262,-8.659211708,0.615521868,-4.02184492,9.274733576,0.872005456,1.146781816,12.99860424,2.642771168,1.762509785,2.581709534,13.4764359,15.10078678,-1361.547322,-1361.239178,-1361.531111,8.385029642,-0.441124005,4.413076823,3.971952818,1.787461427,0.559452632,33.9
00005868_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,144.0211029,-37.35074615,-0.33105,-0.01634,-9.00833397,-0.444634276,-4.726484123,8.563699694,1.304322487,0.766681561,11.75239214,2.293648906,1.863839457,1.927510425,13.57776557,14.44658767,-2685.937754,-2685.612738,-2685.961721,8.844140382,0.652175624,4.095982379,4.748158003,2.752087574,0.36336053,45.5
00005869_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-89.49993134,-46.39076614,-0.3245,0.03065,-8.8300993,0.83402941,-3.998034945,9.66412871,0.826990404,1.209203873,13.20326373,2.471883576,1.770332066,1.841763108,13.48425818,14.36084035,-1337.527231,-1337.198958,-1337.503991,8.932767912,-0.632392936,4.782580424,4.150187488,1.800707428,0.555337299,36.4
00005870_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-184.3119812,29.27967644,-0.3173,0.03071,-8.63417722,0.835662094,-3.899257563,9.469839314,0.802770197,1.245686504,13.32287716,2.667805656,1.850557293,2.481333441,13.56448341,15.00041069,-1746.255701,-1745.95378,-1746.234313,8.215693099,-0.581997423,4.398845261,3.816847838,1.655926335,0.603891598,66.5
00005871_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C(c1ccccc1)c1ccccc1,-76.42224884,-47.66038132,-0.31195,0.0296,-8.48859623,0.80545744,-3.841569395,9.29405367,0.793929965,1.259556943,13.36835335,2.813386646,1.760104164,2.32651744,13.47403028,14.84559469,-1262.292541,-1261.992128,-1262.268595,8.174658308,-0.651604184,4.413131246,3.761527062,1.603066513,0.623804435,46.2
00005872_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2C1CCCCC1,49.80634689,155.3751526,-0.31766,0.04322,-8.643973324,1.176076708,-3.733948308,9.820050032,0.709893021,1.408662954,13.85721836,2.658009552,1.701056036,2.563707271,13.41498215,15.08278452,-995.575655,-995.263685,-995.537898,8.489140458,-1.02742083,4.758280644,3.730859814,1.462641235,0.683694659,34.8
00005873_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,173.7543182,39.44327164,-0.31768,0.04362,-8.644517552,1.186961268,-3.728778142,9.83147882,0.707105548,1.414216029,13.87542489,2.657465324,1.834083119,2.569382363,13.54800923,15.08845961,-1520.038103,-1519.728156,-1520.001115,8.434091796,-1.006495263,4.72029353,3.713798266,1.460957616,0.684482554,45.3
00005874_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2COc1ccccc1,28.8780365,10.93045616,-0.3103,0.03968,-8.44369742,1.079748352,-3.681974534,9.523445772,0.71176635,1.404955433,13.84506273,2.858285456,1.683364871,1.819572445,13.39729099,14.33864969,-1106.459818,-1106.150987,-1106.425498,8.403723873,-0.933895248,4.668809561,3.734914313,1.493912393,0.669383295,33.9
00005875_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2Cc1ccccc1,-14.55683422,5.738257885,-0.31959,0.03329,-8.696491326,0.905867506,-3.89531191,9.602358832,0.790089974,1.265678636,13.38842418,2.60549155,1.681201924,2.51335427,13.39512804,15.03243152,-1031.250569,-1030.93631,-1031.221763,8.551427353,-0.783851588,4.667639471,3.883787882,1.615785496,0.618894032,31
00005876_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C#N)C[C@H]2c1ccccc1,16.83375549,-7.343581676,-0.31812,0.03346,-8.656490568,0.910493444,-3.872998562,9.566984012,0.78395228,1.275587845,13.42091291,2.645492308,1.653742857,2.519553673,13.36766897,15.03863092,-991.924688,-991.613539,-991.894876,8.466799899,-0.811226257,4.639013078,3.827786821,1.579210028,0.633227995,35.5
00005877_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C,1.44789505,186.8468628,-0.30833,0.05328,-8.390090962,1.449823392,-3.470133785,9.839914354,0.611886855,1.634289073,14.59696529,2.911891914,1.652624808,2.821807398,13.36655092,15.34088464,-825.916833,-825.6161,-825.869231,8.183365956,-1.295317063,4.73934151,3.444024447,1.251366289,0.79912653,30.7
00005878_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(C)(C)C,86.93849182,114.1334152,-0.30639,0.05279,-8.337300846,1.436489806,-3.45040552,9.773790652,0.609042012,1.641922856,14.62199372,2.96468203,1.731735654,2.882573367,13.44566177,15.40165061,-943.869349,-943.573177,-943.822978,8.059254761,-1.261819829,4.660537295,3.398717466,1.239264883,0.80692999,36.2
00005879_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(C)C,74.51864624,145.3115234,-0.30764,0.05432,-8.371315096,1.478123248,-3.446595924,9.849438344,0.6030305,1.658290915,14.6756587,2.93066778,1.706616651,2.835770766,13.42054277,15.35484801,-904.551882,-904.253384,-904.503657,8.122548477,-1.312269765,4.717409121,3.405139356,1.22895574,0.813698954,33
00005880_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-91.06319427,2.71692872,-0.30257,0.03396,-8.233353298,0.924099144,-3.654627077,9.157452442,0.729258446,1.371255973,13.73457431,3.068629578,1.81667376,2.720976515,13.53059988,15.24005376,-1387.270054,-1386.980037,-1387.242124,7.891768594,-0.760014402,4.325891498,3.565877096,1.469694682,0.68041343,48.9
00005881_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-138.1831207,-78.42368317,-0.31795,-0.01377,-8.65186463,-0.374700978,-4.513282804,8.277163652,1.230477161,0.812692857,11.90324665,2.650118246,1.908350123,2.484336665,13.62227624,15.00341391,-2711.653433,-2711.351258,-2711.675172,8.222604795,0.591548625,3.815528085,4.40707671,2.545168676,0.392901268,68.9
00005882_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-103.7965088,3.379701138,-0.31362,0.03985,-8.534039268,1.08437429,-3.724832489,9.618413558,0.72124041,1.386500238,13.78455478,2.767943608,1.823120641,2.396898012,13.53704676,14.91597526,-1363.24836,-1362.941695,-1363.213973,8.344783981,-0.935718412,4.640251196,3.704532785,1.478752181,0.676245833,40.7
00005883_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-148.3315735,58.93070602,-0.30676,0.03794,-8.347369064,1.032400516,-3.657484274,9.37976958,0.713087411,1.402352621,13.83652904,2.954613812,1.895144665,2.789721602,13.60907078,15.30879885,-1771.987227,-1771.696538,-1771.957514,7.910054655,-0.808532328,4.359293491,3.550761163,1.446094977,0.691517512,59.6
00005884_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C(c1ccccc1)c1ccccc1,-104.8523865,3.369857073,-0.30619,0.04331,-8.331858566,1.178525734,-3.576666416,9.5103843,0.672556558,1.486863802,14.11361082,2.97012431,1.81503155,2.728295923,13.52895766,15.24737317,-1288.018496,-1287.725411,-1287.982628,7.975253169,-0.976018495,4.475635832,3.499617337,1.368221406,0.730875862,44.6
00005885_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2C1CCCCC1,87.69545746,101.5571747,-0.30692,0.05514,-8.351722888,1.500436596,-3.425643146,9.852159484,0.595556283,1.679102427,14.74389217,2.950259988,1.762179423,2.867777836,13.47610554,15.38685508,-1021.28648,-1020.989634,-1021.237763,8.077595244,-1.325657774,4.701626509,3.375968735,1.212044904,0.82505194,33.2
00005886_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,148.3196259,48.16256332,-0.31011,0.05247,-8.438527254,1.427782158,-3.505372548,9.866309412,0.622706839,1.60589211,14.50386186,2.863455622,1.880635063,2.798996541,13.59456118,15.31807379,-1545.756383,-1545.456465,-1545.710636,8.161188665,-1.244839916,4.70301429,3.458174375,1.271415444,0.786524975,32.7
00005887_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2COc1ccccc1,-41.42364883,52.6887207,-0.30428,0.04998,-8.279884792,1.360025772,-3.45992951,9.639910564,0.62091407,1.610528812,14.51906394,3.022098084,1.752269816,1.884852975,13.46619593,14.40393022,-1132.184897,-1131.881718,-1132.133676,8.249925041,-1.393795119,4.82186008,3.428064961,1.21857843,0.820628345,32.2
00005888_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2Cc1ccccc1,-41.99066544,53.67180252,-0.30942,0.04437,-8.419751388,1.207369818,-3.606190785,9.627121206,0.675415407,1.480570312,14.09297673,2.882231488,1.746794271,2.804180071,13.46072039,15.32325732,-1056.967949,-1056.668168,-1056.926112,8.157460703,-1.138443342,4.647952023,3.509508681,1.324954638,0.75474282,30.4
00005889_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(C)C)C[C@H]2c1ccccc1,-24.18531418,48.05412674,-0.30682,0.04478,-8.349001748,1.218526492,-3.565237628,9.56752824,0.664273939,1.505403029,14.17439429,2.952981128,1.721095139,2.838832332,13.43502125,15.35790958,-1017.647347,-1017.350779,-1017.606319,8.070030475,-1.116429319,4.593229897,3.476800578,1.315865146,0.759956294,34.8
00005890_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C,45.36463928,52.17660522,-0.31563,0.04777,-8.588734182,1.299888578,-3.644422802,9.88862276,0.671570646,1.489046618,14.12076749,2.713248694,1.59248698,1.731136166,13.3064131,14.25021341,-1045.068742,-1044.755289,-1045.025947,8.529494964,-1.164511863,4.847003414,3.682491551,1.398879149,0.714858035,32.1
00005891_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(C)(C)C,20.02425766,170.3739929,-0.31601,0.04672,-8.599074514,1.271316608,-3.663878953,9.870391122,0.680014035,1.470557884,14.06014958,2.702908362,1.682746483,1.829324725,13.3966726,14.34840197,-1163.020822,-1162.708755,-1162.979955,8.491779964,-1.112048284,4.801914124,3.68986584,1.417675282,0.705380148,40.1
00005892_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(C)C,-7.48228693,114.9080276,-0.3157,0.04736,-8.59063898,1.288731904,-3.650953538,9.879370884,0.674610858,1.482336058,14.09876598,2.711343896,1.654793037,1.822090309,13.36871915,14.34116755,-1123.700757,-1123.389038,-1123.658931,8.482310397,-1.138144016,4.810227207,3.67208319,1.40161726,0.713461534,35.2
00005893_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-83.10459137,-38.80566025,-0.31479,0.02602,-8.565876606,0.708040628,-3.928917989,9.273917234,0.832247915,1.201565041,13.17821875,2.73610627,1.776001267,2.690808787,13.48992738,15.20988603,-1606.420574,-1606.116153,-1606.400345,8.283721599,-0.550459411,4.417090505,3.866631094,1.692385067,0.590882075,34.5
00005894_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,148.2404022,-33.03427505,-0.32016,-0.0216,-8.712001824,-0.58776624,-4.649884032,8.124235584,1.330674209,0.751498747,11.70261315,2.589981052,1.876196302,2.385534582,13.59012242,14.90461183,-2930.801347,-2930.490107,-2930.829375,8.469276136,0.762681119,3.853297508,4.615978628,2.764808407,0.361688715,48.4
00005895_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-86.02157593,-56.00408173,-0.31226,0.03975,-8.497031764,1.08165315,-3.707689307,9.578684914,0.71758076,1.393571366,13.80773847,2.804951112,1.782777595,1.888102294,13.49670371,14.40717954,-1582.3939,-1582.080179,-1582.35975,8.536787619,-0.92926931,4.733028465,3.803759155,1.528469965,0.654249035,54
00005896_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-181.605835,33.22459412,-0.31582,0.03621,-8.593904348,0.985324794,-3.804289777,9.579229142,0.755416772,1.323772568,13.5788933,2.708078528,1.860459888,1.923855446,13.574386,14.44293269,-1991.134887,-1990.823867,-1991.1055,8.463289628,-0.799661412,4.63147552,3.831814108,1.585110328,0.630870913,48.9
00005897_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(c1ccccc1)c1ccccc1,-84.32672119,-38.46998978,-0.3173,0.03401,-8.63417722,0.925459714,-3.854358753,9.559636934,0.777021214,1.286966149,13.45821828,2.667805656,1.775458445,1.866430579,13.48938456,14.38550782,-1507.171864,-1506.859374,-1507.143118,8.503290386,-0.782218904,4.642754645,3.860535741,1.605053179,0.623032316,31.2
00005898_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C1CCCCC1,42.39343643,158.0975342,-0.31531,0.04795,-8.580026534,1.30478663,-3.637619952,9.884813164,0.669323673,1.494045467,14.13715692,2.721956342,1.717043549,2.641241805,13.43096966,15.16031905,-1240.442852,-1240.135218,-1240.400885,8.371151828,-1.141980824,4.756566326,3.614585502,1.373388644,0.728126015,34.6
00005899_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,178.2258453,35.69102097,-0.3173,0.04761,-8.63417722,1.295534754,-3.669321233,9.929711974,0.677961171,1.475010728,14.07474886,2.667805656,1.84595432,2.579065804,13.55988043,15.09814305,-1764.909298,-1764.598328,-1764.867814,8.461929058,-1.128837718,4.795383388,3.66654567,1.401718702,0.713409901,37.8
00005900_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2COc1ccccc1,23.64983559,43.47367477,-0.31225,0.04444,-8.49675965,1.209274616,-3.643742517,9.706034266,0.683948725,1.462097907,14.03241236,2.805223226,1.706260469,1.832228141,13.42018658,14.35130539,-1351.333922,-1351.022393,-1351.289257,8.477140231,-1.215397181,4.846268706,3.630871525,1.360142084,0.735217307,30.7
00005901_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2Cc1ccccc1,24.29528046,45.92005539,-0.3159,0.04077,-8.59608126,1.109408778,-3.743336241,9.705490038,0.721888651,1.38525519,13.78047271,2.705901616,1.69296824,2.600533303,13.40689435,15.11961055,-1276.119121,-1275.809277,-1276.078001,8.431289022,-1.118932768,4.775110895,3.656178127,1.399720215,0.71442849,32.3
00005902_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2c1ccccc1,-5.535452366,-34.59080124,-0.31667,0.03427,-8.617034038,0.932534678,-3.84224968,9.549568716,0.772960698,1.293726838,13.48038415,2.684948838,1.67248586,2.571889039,13.38641197,15.09096629,-1236.798404,-1236.487632,-1236.766764,8.456541201,-0.860968696,4.658754948,3.797786252,1.54796513,0.646009384,31.2
00005903_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C,24.14556885,72.97319031,-0.30824,0.05391,-8.387641936,1.466966574,-3.460337681,9.85460851,0.60752981,1.646009766,14.63539323,2.91434094,1.590287668,2.829948487,13.30421378,15.34902573,-747.282076,-746.980283,-747.23322,8.21221004,-1.329440158,4.770825099,3.441384941,1.241203572,0.805669612,30.2
00005904_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(C)(C)C,41.87809753,174.5110779,-0.30664,0.05366,-8.344103696,1.460163724,-3.441969986,9.80426742,0.604183713,1.655125715,14.66528115,2.95787918,1.680482802,2.841561167,13.39440892,15.36063841,-865.23445,-864.936962,-865.186587,8.095064963,-1.302419238,4.698742101,3.396322863,1.22745713,0.814692404,35.9
00005905_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(C)C,1.508517742,186.8244934,-0.30724,0.05363,-8.360430536,1.459347382,-3.450541577,9.819777918,0.606237599,1.649518278,14.64689638,2.94155234,1.652441859,2.837274728,13.36636797,15.35635197,-825.917191,-825.618433,-825.869145,8.129623441,-1.307398924,4.718511183,3.411112258,1.232982861,0.811041282,35.7
00005906_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-75.82674408,-38.84809875,-0.2996,0.03697,-8.15253544,1.006005458,-3.573264991,9.158540898,0.697066423,1.434583515,13.94220256,3.149447436,1.772850871,2.732114935,13.48677699,15.25119218,-1308.63046,-1308.343291,-1308.598774,7.814270527,-0.86222042,4.338245474,3.476025053,1.392584888,0.718089079,53.4
00005908_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-75.67546082,-24.59907341,-0.30459,0.04415,-8.288320326,1.20138331,-3.543468508,9.489703636,0.661568029,1.511560347,14.19458192,3.01366255,1.7808489,2.659997273,13.49477501,15.17907452,-1284.605818,-1284.314383,-1284.567958,7.930354359,-1.030223604,4.480288982,3.450065378,1.328368679,0.752803055,53.8
00005909_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-177.6559906,37.72784424,-0.30408,0.04421,-8.274442512,1.203015994,-3.535713259,9.477458506,0.659526404,1.516239523,14.20992326,3.027540364,1.859138696,2.736507855,13.57306481,15.2555851,-1693.350444,-1693.060573,-1693.314948,7.887795729,-0.965895854,4.426845792,3.460949937,1.352901708,0.739151997,47.7
00005910_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C(c1ccccc1)c1ccccc1,-82.50436401,-24.65576744,-0.30954,0.04,-8.423016756,1.088456,-3.667280378,9.511472756,0.706985433,1.4144563,13.87621266,2.87896612,1.775439494,2.771729474,13.48936561,15.29080672,-1209.385758,-1209.087084,-1209.349604,8.127337684,-0.983800956,4.55556932,3.571768364,1.400212394,0.714177366,31.5
00005911_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2C1CCCCC1,69.26542664,133.2134094,-0.30478,0.05421,-8.293490492,1.475129994,-3.409180249,9.768620486,0.594890035,1.680982939,14.7500577,3.008492384,1.714737004,2.907536737,13.42866312,15.42661398,-942.650304,-942.355704,-942.602107,8.01647844,-1.311507846,4.663993143,3.352485297,1.204885741,0.829954216,39.6
00005912_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,167.739624,45.83446884,-0.31102,0.05256,-8.463289628,1.430231184,-3.516529222,9.893520812,0.624953341,1.600119456,14.4849354,2.838693248,1.845061817,2.778322254,13.55898793,15.2973995,-1467.123425,-1466.821664,-1467.077022,8.211339275,-1.262690594,4.737014935,3.474324341,1.274107195,0.784863317,31.5
00005913_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2COc1ccccc1,8.907302856,34.60589218,-0.30445,0.05072,-8.28451073,1.380162208,-3.452174261,9.664672938,0.616549945,1.621928619,14.55643981,3.017472146,1.703360298,1.849425099,13.41728641,14.36850234,-1053.548491,-1053.244789,-1053.497085,8.264156603,-1.398829228,4.831492916,3.432663687,1.219413978,0.820066047,32.3
00005914_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2Cc1ccccc1,-0.192910224,38.07323456,-0.30191,0.05232,-8.215393774,1.423700448,-3.395846663,9.639094222,0.598177292,1.671745172,14.71977038,3.086589102,1.693337883,2.748208414,13.407264,15.26728566,-978.331308,-978.038961,-978.282304,7.955171156,-1.333467446,4.644319301,3.310851855,1.180123426,0.847368994,44.8
00005915_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](C)C[C@H]2c1ccccc1,21.36128044,13.48845673,-0.30698,0.04438,-8.353355572,1.207641932,-3.57285682,9.560997504,0.667571864,1.497966067,14.15001116,2.948627304,1.668539114,2.818384442,13.38246523,15.33746169,-939.011804,-938.714111,-938.970703,8.1006433,-1.118415751,4.609529526,3.491113774,1.322030298,0.756412316,35.2
00005916_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C,-33.09827805,105.329361,-0.31055,0.05178,-8.45050027,1.409006292,-3.520746989,9.859506562,0.628614591,1.590799856,14.45437978,2.851482606,1.633476398,2.778065638,13.34740251,15.29714288,-861.821777,-861.518321,-861.775369,8.257462598,-1.262826651,4.760144625,3.497317974,1.284754348,0.778358915,30.2
00005917_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(C)(C)C,74.45580292,145.0243073,-0.30727,0.05295,-8.361246878,1.44084363,-3.460201624,9.802090508,0.610736825,1.63736647,14.60705497,2.940735998,1.715290438,2.838470459,13.42921655,15.3575477,-979.771878,-979.47513,-979.725173,8.074928527,-1.270908437,4.672918482,3.402010045,1.2383773,0.807508342,40.2
00005918_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(C)C,48.63637161,178.3242645,-0.30841,0.05154,-8.392267874,1.402475556,-3.494896159,9.79474343,0.623512971,1.603815872,14.49705462,2.909715002,1.689926927,2.81684727,13.40385304,15.33592452,-940.455406,-940.156901,-940.40993,8.122738957,-1.237465626,4.680102292,3.442636665,1.266184633,0.789774235,38.5
00005919_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-71.4400177,-10.55099392,-0.30403,0.03298,-8.273081942,0.897431972,-3.687824985,9.170513914,0.741509868,1.34859972,13.6602926,3.028900934,1.802001368,2.639807474,13.51592748,15.15888472,-1423.17375,-1422.882582,-1423.14645,7.923088915,-0.74287122,4.332980068,3.590108848,1.487299888,0.672359359,47.4
00005920_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-131.4639435,-74.60919189,-0.31866,-0.01497,-8.671184724,-0.407354658,-4.539269691,8.263830066,1.246696094,0.802120104,11.86858239,2.630798152,1.900131575,2.422069835,13.61405769,14.94114708,-2747.558611,-2747.251716,-2747.581326,8.351042603,0.618106951,3.866467826,4.484574777,2.600747224,0.38450488,58.3
00005921_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-85.30109406,-8.860584259,-0.30901,0.04265,-8.408594714,1.16056621,-3.624014252,9.569160924,0.68623986,1.457216432,14.01640776,2.893388162,1.806927439,2.415960196,13.52085355,14.93503744,-1399.14865,-1398.851907,-1399.110687,8.07479247,-1.033026378,4.553909424,3.520883046,1.361096178,0.734701938,51.8
00005922_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-173.7416229,47.75762939,-0.30993,0.03491,-8.433629202,0.949949974,-3.741839614,9.383579176,0.746056672,1.340380748,13.63334555,2.868353674,1.885787309,2.716500599,13.59971342,15.23557784,-1807.878397,-1807.583837,-1807.852931,8.015389984,-0.692965512,4.354177748,3.661212236,1.539265943,0.649660317,49.6
00005923_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C(c1ccccc1)c1ccccc1,-102.7404633,0.402085334,-0.31274,0.03347,-8.510093236,0.910765558,-3.799663839,9.420858794,0.766248895,1.305058978,13.51753816,2.79188964,1.806337599,2.714904327,13.52026371,15.23398157,-1323.926031,-1323.62457,-1323.898833,8.203175855,-0.740095657,4.471635756,3.731540099,1.556968442,0.642273776,31.2
00005924_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2C1CCCCC1,83.75035095,111.4954453,-0.30667,0.05274,-8.344920038,1.435129236,-3.454895401,9.780049274,0.610237326,1.638706709,14.61144913,2.957062838,1.747540231,2.867258544,13.46146635,15.38633579,-1057.204249,-1056.907956,-1057.15796,8.06254734,-1.259588495,4.661067917,3.401479423,1.241138562,0.805711812,36.4
00005925_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,156.900528,41.64826965,-0.31402,0.05089,-8.544923828,1.384788146,-3.580067841,9.929711974,0.64538054,1.549473432,14.3188853,2.757059048,1.869479789,2.66728269,13.5834059,15.18635994,-1581.661224,-1581.357945,-1581.617025,8.252646181,-1.202716669,4.727681425,3.524964756,1.314108906,0.760971937,41.7
00005926_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2COc1ccccc1,-18.28959084,39.32333374,-0.3064,0.04683,-8.33757296,1.274309862,-3.531631549,9.611882822,0.648802198,1.541301807,14.29209348,2.964409916,1.737733016,1.870092144,13.45165913,14.38916939,-1168.087757,-1167.78228,-1168.038177,8.312456838,-1.349141212,4.830799025,3.481657813,1.254651773,0.797033903,32.5
00005927_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2Cc1ccccc1,-19.02225876,40.93094635,-0.31196,0.0489,-8.488868344,1.33063746,-3.579115442,9.819505804,0.652276581,1.533091987,14.26517643,2.813114532,1.724768233,2.659192025,13.43869435,15.17826927,-1092.866982,-1092.566098,-1092.824028,8.187474878,-1.168838476,4.678156677,3.509318201,1.316257138,0.759729973,45.6
00005928_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](CCO)C[C@H]2c1ccccc1,7.724097252,40.42320251,-0.30931,0.0428,-8.416758134,1.16464792,-3.626055107,9.581406054,0.686134977,1.457439183,14.01713808,2.885224742,1.704943552,2.766013347,13.41886967,15.28509059,-1053.550206,-1053.250669,-1053.510984,8.150821122,-1.067285531,4.609053326,3.541767795,1.360812973,0.73485484,35.2
00005929_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C,0.970837653,37.55722809,-0.30861,0.04104,-8.397710154,1.116755856,-3.640477149,9.51446601,0.696469663,1.435812718,13.94623267,2.904272722,1.696897308,2.824708524,13.41082342,15.34378577,-978.3325,-978.032253,-978.293731,8.170141216,-1.054958767,4.612549991,3.557591225,1.371958607,0.728884964,32.1
00005930_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(C)(C)C,-58.12093353,34.66077805,-0.30657,0.04962,-8.342198898,1.350229668,-3.495984615,9.692428566,0.630487413,1.586074486,14.438887,2.959783978,1.767124711,2.852871529,13.48105083,15.37194877,-1096.284446,-1095.989685,-1096.238739,8.020859475,-1.24375146,4.632305468,3.388554008,1.239371879,0.806860327,40.6
00005931_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(C)C,-42.04575348,53.45528412,-0.30737,0.043,-8.363968018,1.1700902,-3.596938909,9.534058218,0.678513243,1.473810586,14.07081402,2.938014858,1.74527291,2.857208567,13.45919902,15.37628581,-1056.966123,-1056.668661,-1056.925337,8.094357467,-1.10984416,4.602100814,3.492256653,1.32503144,0.754699074,35
00005932_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-130.2998505,2.807938814,-0.306,0.03216,-8.3266884,0.875118624,-3.725784888,9.201807024,0.75427973,1.325768094,13.58543591,2.975294476,1.841208546,2.91930127,13.55513466,15.43837852,-1539.686561,-1539.392856,-1539.660949,7.992124237,-0.696938377,4.344531307,3.64759293,1.531227795,0.653070695,34.3
00005933_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-138.8847198,-91.97104645,-0.32249,-0.00901,-8.775404386,-0.245174714,-4.51028955,8.530229672,1.192389455,0.838652166,11.98835789,2.52657849,1.930503077,1.999787076,13.64442919,14.51886432,-2864.076848,-2863.758542,-2864.0945,8.661551888,0.480335633,4.090608128,4.570943761,2.553841166,0.39156703,56.4
00005934_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-128.0796661,3.406710863,-0.31522,0.039,-8.577577508,1.0612446,-3.758166454,9.638822108,0.732652545,1.364903469,13.71374673,2.724405368,1.849259223,2.361208805,13.56318534,14.88028605,-1515.663956,-1515.35688,-1515.628223,8.355967866,-0.972344956,4.664156411,3.691811455,1.461086488,0.684422181,40.5
00005935_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-141.5740356,50.66732788,-0.30708,0.0387,-8.356076712,1.05308118,-3.651497766,9.409157892,0.70853503,1.411362823,13.86607026,2.945906164,1.916789403,2.769493903,13.63071552,15.28857115,-1924.403066,-1924.112259,-1924.372604,7.9132656,-0.828913667,4.371089633,3.542175966,1.435226869,0.696753957,58.8
00005936_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-129.6962585,5.472378731,-0.30939,0.04057,-8.418935046,1.103966498,-3.657484274,9.522901544,0.702369501,1.423752026,13.90669,2.88304783,1.841529359,2.691162523,13.55545547,15.21023977,-1440.4327,-1440.135372,-1440.393331,8.090711139,-1.071285607,4.580998373,3.509712766,1.344475887,0.743784258,36
00005937_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C1CCCCC1,-71.0512619,25.41872978,-0.30758,0.0433,-8.369682412,1.17825362,-3.595714396,9.547936032,0.677065806,1.476961309,14.08114411,2.932300464,1.796634374,2.851382812,13.51056049,15.37046006,-1173.710988,-1173.414731,-1173.67019,8.06156773,-1.110170697,4.585869213,3.475698516,1.317141813,0.759219691,39.9
00005938_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,142.6928558,62.39157867,-0.30629,0.0506,-8.334579706,1.37689684,-3.478841433,9.711476546,0.623094627,1.60489267,14.50058506,2.96740317,1.905160647,2.908792769,13.61908676,15.42787001,-1698.177018,-1697.882138,-1698.131466,8.024097632,-1.239533693,4.631815662,3.39228197,1.242231751,0.80500277,30.3
00005939_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2COc1ccccc1,-64.31822968,-33.73157883,-0.30574,0.04212,-8.319613436,1.146144168,-3.586734634,9.465757604,0.679537015,1.471590183,14.06353412,2.98236944,1.78232837,1.90667884,13.49625448,14.42575609,-1284.599424,-1284.294982,-1284.559763,8.284293039,-1.079231335,4.681762187,3.602530852,1.386040984,0.721479387,30.5
00005940_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2Cc1ccccc1,-68.91295624,-29.1179657,-0.30955,0.0434,-8.42328887,1.18097476,-3.621157055,9.60426363,0.682654023,1.46487088,14.04150394,2.878694006,1.775254849,2.802201759,13.48918096,15.321279,-1209.383353,-1209.083849,-1209.342726,8.149923146,-1.105517548,4.627720347,3.522202799,1.34039134,0.746050776,30.2
00005941_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2c1ccccc1,-64.91532898,-53.77109528,-0.30735,0.04019,-8.36342379,1.093626166,-3.634898812,9.457049956,0.698552373,1.431531892,13.93219738,2.938559086,1.751138647,2.816133988,13.46506476,15.33521123,-1170.06235,-1169.765882,-1170.021204,8.067309335,-1.119640264,4.5934748,3.473834535,1.313550951,0.761295174,35.2
00005942_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C,93.39454651,39.52884293,-0.3153,0.04117,-8.57975442,1.120293338,-3.729730541,9.700047758,0.71705265,1.394597732,13.81110355,2.722228456,1.557041683,1.760639655,13.2709678,14.2797169,-1167.568457,-1167.256729,-1167.531303,8.482555299,-1.011012356,4.746783827,3.735771472,1.470046772,0.680250465,30.6
00005943_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(C)(C)C,9.88065052,178.0563965,-0.31527,0.04135,-8.578938078,1.12519139,-3.726873344,9.704129468,0.715653319,1.397324617,13.82004403,2.723044798,1.653971879,2.635875124,13.36789799,15.15495237,-1285.521323,-1285.214949,-1285.485637,8.336865464,-0.97106602,4.653965742,3.682899722,1.45722499,0.68623583,36.2
00005944_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(C)C,-25.00211143,107.9686661,-0.31538,0.04034,-8.581931332,1.097707876,-3.742111728,9.679639208,0.723343086,1.38246984,13.77134055,2.720051544,1.624068716,1.801570671,13.33799483,14.32064792,-1246.204327,-1245.892931,-1246.169436,8.473521114,-0.949432957,4.711477036,3.762044078,1.501968018,0.665793138,31.2
00005945_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-73.71121216,-70.22769928,-0.30902,0.02882,-8.408866828,0.784232548,-3.81231714,9.193099376,0.790471275,1.265068107,13.38642247,2.893116048,1.75259983,2.488699797,13.46652595,15.00777704,-1728.921602,-1728.624919,-1728.898317,8.073159786,-0.633617449,4.353388618,3.719771169,1.589187041,0.629252551,47.6
00005946_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,144.6005859,-38.07751083,-0.32214,-0.00972,-8.765880396,-0.264494808,-4.515187602,8.501385588,1.199035079,0.834003957,11.97311808,2.53610248,1.851122423,1.941437996,13.56504854,14.46051524,-3053.310917,-3052.99517,-3053.327372,8.591917916,0.447763587,4.072077164,4.519840751,2.5084201,0.398657306,67.8
00005947_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-87.36302185,-48.1852951,-0.31926,0.02561,-8.687511564,0.696883954,-3.995313805,9.384395518,0.850482717,1.175802847,13.09375377,2.614471312,1.761226183,1.885347168,13.4751523,14.40442441,-1704.901039,-1704.587324,-1704.884559,8.536624351,-0.448443872,4.492534112,4.04409024,1.820204973,0.549388676,40.5
00005948_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-183.6550903,28.97218513,-0.31119,0.03606,-8.467915566,0.981243084,-3.743336241,9.44915865,0.741471634,1.34866926,13.6605206,2.83406731,1.841278119,1.967895413,13.55520423,14.48697266,-2113.637662,-2113.328114,-2113.609617,8.423234447,-0.763143713,4.59318908,3.830045367,1.596847774,0.626233769,47.7
00005949_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(c1ccccc1)c1ccccc1,-76.36972809,-47.73778534,-0.30682,0.03318,-8.349001748,0.902874252,-3.723063748,9.251876,0.749102326,1.33493111,13.61547814,2.952981128,1.751131151,2.437459669,13.46505727,14.95653691,-1629.666688,-1629.371684,-1629.638945,8.027471846,-0.75492587,4.391198858,3.636272988,1.50556621,0.664201942,46.5
00005950_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C1CCCCC1,48.58046722,156.8907928,-0.3142,0.04317,-8.54982188,1.174716138,-3.687552871,9.724538018,0.699161551,1.4302846,13.92810796,2.752160996,1.690694417,2.664488021,13.40462053,15.18356527,-1362.938558,-1362.63339,-1362.900636,8.304048515,-1.031910711,4.667979613,3.636068902,1.416136975,0.706146381,35.3
00005951_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,180.7097931,43.40418243,-0.31639,0.03317,-8.609414846,0.902602138,-3.853406354,9.512016984,0.780525337,1.28118839,13.43927508,2.69256803,1.828566271,1.944446926,13.54249239,14.46352417,-1887.411105,-1887.099156,-1887.384562,8.488569019,-0.72227219,4.605420604,3.883148414,1.637075405,0.610845412,34
00005952_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2COc1ccccc1,11.45177269,7.665131092,-0.31448,0.03725,-8.557441072,1.01362465,-3.771908211,9.571065722,0.743244899,1.345451548,13.64997088,2.744541804,1.681749667,1.831367941,13.39567578,14.35044519,-1473.834657,-1473.523211,-1473.799703,8.474881684,-0.951147276,4.71301448,3.761867204,1.501336875,0.666073029,30.6
00005953_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2Cc1ccccc1,20.55702972,9.584932327,-0.31571,0.03281,-8.590911094,0.892806034,-3.84905253,9.483717128,0.781086423,1.28026806,13.43625765,2.711071782,1.66648187,2.598557785,13.38040798,15.11763503,-1398.621206,-1398.312458,-1398.594725,8.401465327,-0.720585083,4.561025205,3.840440122,1.616849246,0.618486852,32.3
00005954_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2c1ccccc1,17.67183113,-7.377993107,-0.31626,0.03161,-8.605877364,0.860152354,-3.872862505,9.466029718,0.792257389,1.262216059,13.37707163,2.696105512,1.638830042,1.806113925,13.35275616,14.32519117,-1359.299551,-1358.987702,-1359.270435,8.485847879,-0.792287122,4.639067501,3.846780378,1.594902346,0.626997636,31.2
00005955_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C,92.30302429,39.02521896,-0.31549,0.04692,-8.584924586,1.276758888,-3.654082849,9.861683474,0.676979823,1.477148899,14.08175915,2.71705829,1.557347373,1.755021304,13.27127349,14.27409855,-807.213479,-806.900155,-807.170582,8.525984694,-1.167287426,4.84663606,3.679348634,1.396598197,0.716025555,32.2
00005956_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(C)(C)C,8.195683479,178.6884308,-0.31534,0.04582,-8.580842876,1.246826348,-3.667008264,9.827669224,0.684137271,1.461694958,14.03109123,2.72114,1.65436947,2.624015412,13.36829558,15.14309266,-925.165408,-924.858917,-925.124664,8.340049197,-1.108701282,4.724375239,3.615673958,1.383579575,0.72276291,40.2
00005957_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(C)C,-25.23101997,104.2164612,-0.31493,0.04697,-8.569686202,1.278119458,-3.645783372,9.84780566,0.674857773,1.481793705,14.0969878,2.732296674,1.62355962,2.61854483,13.33748573,15.13762208,-885.846998,-885.540125,-885.804484,8.350443952,-1.15686546,4.753654706,3.596789246,1.360731236,0.734898982,38.3
00005958_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-73.18692017,-72.24852753,-0.30494,0.02977,-8.297844316,0.810083378,-3.743880469,9.107927694,0.769474761,1.299587785,13.49960009,3.00413856,1.753330278,2.381335647,13.46725639,14.90041289,-1368.561424,-1368.267549,-1368.536868,7.996750175,-0.668203138,4.332476657,3.664273518,1.549564081,0.645342785,57.1
00005960_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-88.3745575,-47.00749207,-0.31279,0.03683,-8.511453806,1.002195862,-3.754628972,9.513649668,0.740895409,1.349718177,13.66395962,2.79052907,1.758866176,2.530263668,13.47279229,15.04934091,-1344.540477,-1344.23982,-1344.510015,8.18129789,-0.828913667,4.505105778,3.676192112,1.499896907,0.666712489,47.2
00005961_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-183.6725311,28.99640846,-0.31109,0.0382,-8.465194426,1.03947548,-3.712859473,9.504669906,0.725186966,1.378954734,13.75981578,2.83678845,1.842537242,2.543137319,13.55646336,15.06221456,-1753.279954,-1752.982125,-1753.249001,8.104344051,-0.842274464,4.473309257,3.631034793,1.473675629,0.67857538,47.6
00005962_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(c1ccccc1)c1ccccc1,-72.05718231,-68.86557007,-0.30505,0.037,-8.30083757,1.0068218,-3.647007885,9.30765937,0.714501143,1.399577887,13.82743169,3.001145306,1.750869449,2.324935556,13.46479556,14.8440128,-1269.308688,-1269.014282,-1269.27666,8.011199428,-0.871526719,4.441363074,3.569836355,1.43466447,0.69702709,54
00005963_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C1CCCCC1,47.58315277,158.8300934,-0.31313,0.04707,-8.520705682,1.280840598,-3.619932542,9.80154628,0.668461447,1.495972588,14.14347526,2.781277194,1.690295383,2.672456991,13.4042215,15.19153424,-1002.581877,-1002.277879,-1002.539723,8.272211177,-1.147069356,4.709640266,3.562570911,1.347439589,0.742148299,39.6
00005964_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,180.8517303,43.70584488,-0.31681,0.04557,-8.620843634,1.240023498,-3.690410068,9.860867132,0.690564343,1.448090985,13.9864887,2.681139242,1.82661464,2.592412064,13.54054076,15.11148931,-1527.053839,-1526.743028,-1527.013521,8.457602445,-1.097109225,4.777355835,3.68024661,1.417543049,0.705445948,35.3
00005965_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2COc1ccccc1,11.43106556,7.643431187,-0.3143,0.03811,-8.55254302,1.037026454,-3.757758283,9.589569474,0.736255541,1.358224074,13.6918474,2.749439856,1.68217972,1.799019368,13.39610583,14.31809661,-1113.477111,-1113.165022,-1113.440827,8.492378615,-0.987338438,4.739858526,3.752520088,1.485424822,0.673208085,30.6
00005966_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2Cc1ccccc1,20.43252563,9.487771988,-0.31585,0.04181,-8.59472069,1.137708634,-3.728506028,9.732429324,0.714197696,1.400172537,13.82938133,2.707262186,1.671736002,2.593067298,13.38566212,15.11214454,-1038.263677,-1037.954112,-1038.223438,8.423697041,-1.094959525,4.759328283,3.664368758,1.410661085,0.708887493,32.2
00005967_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2c1ccccc1,17.82313156,-7.676425934,-0.31615,0.03501,-8.60288411,0.952671114,-3.825106498,9.555555224,0.765598617,1.306167459,13.52117247,2.699098766,1.640446793,2.584312143,13.35437291,15.10338939,-998.941722,-998.63189,-998.908521,8.430962485,-0.903445691,4.667204088,3.763758397,1.517597795,0.658936118,31.4
00005968_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C,21.36390495,13.48214436,-0.30911,0.04402,-8.411315854,1.197845828,-3.606735013,9.609161682,0.676882016,1.477362342,14.08245895,2.890667022,1.669127567,2.75829569,13.38305368,15.27737294,-939.013621,-938.712418,-938.97287,8.196155314,-1.108891761,4.652523538,3.543631776,1.349517747,0.741005446,30.7
00005969_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(C)(C)C,-44.96785355,61.57957077,-0.30894,0.04461,-8.406689916,1.213900554,-3.596394681,9.62059047,0.672206906,1.487637201,14.11614652,2.89529296,1.745297811,2.797289787,13.45922393,15.31636703,-1056.966134,-1056.669155,-1056.925797,8.081214361,-1.097626242,4.589420301,3.491794059,1.328340504,0.752819023,40.4
00005970_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(C)C,-22.62843513,43.41394806,-0.30816,0.04586,-8.385465024,1.247914804,-3.56877511,9.633379828,0.661042958,1.512760992,14.1985184,2.916517852,1.720951959,2.812203399,13.43487807,15.33128065,-1017.646743,-1017.348563,-1017.604786,8.113895252,-1.14170871,4.627801981,3.486093271,1.313025746,0.761599689,34.4
00005971_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-133.6254425,-4.724932671,-0.30659,0.03113,-8.342743126,0.847090882,-3.747826122,9.189834008,0.764224937,1.308515269,13.5288701,2.95923975,1.822513929,2.894656707,13.53644004,15.41373395,-1500.366935,-1500.072763,-1500.341983,8.004831961,-0.678978853,4.341905407,3.662926554,1.545062557,0.647222985,34.5
00005973_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O)(c1ccccc1)c1ccccc1,-130.8946075,-2.130834103,-0.31479,0.04007,-8.565876606,1.090360798,-3.737757904,9.656237404,0.723409832,1.382342286,13.77092235,2.73610627,1.829973411,2.350874475,13.54389953,14.86995172,-1476.345049,-1476.037349,-1476.306967,8.37294778,-1.036264535,4.704606157,3.668341623,1.430165439,0.699219805,40.6
00005974_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1,-148.1015015,28.23487473,-0.30696,0.03783,-8.352811344,1.029407262,-3.661702041,9.382218606,0.714546442,1.399489161,13.82714079,2.949171532,1.900556411,2.727231156,13.61448253,15.2463084,-1885.075212,-1884.785502,-1885.046645,7.883414694,-0.777348064,4.330381379,3.553033315,1.457613618,0.686052866,66.2
00005975_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-132.9883575,-2.854505062,-0.30081,0.03789,-8.185461234,1.031039946,-3.577210644,9.21650118,0.694213332,1.440479394,13.96153302,3.116521642,1.820870694,2.646993038,13.53479681,15.16607028,-1401.112131,-1400.824702,-1401.080345,7.821345491,-0.86494156,4.343143526,3.478201965,1.392757209,0.718000233,46.1
00005976_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C1CCCCC1,-64.6823349,31.7239418,-0.30803,0.04501,-8.381927542,1.224785114,-3.578571214,9.606712656,0.666522066,1.500325422,14.15774664,2.920055334,1.775589481,2.814358847,13.4895156,15.33343609,-1134.39526,-1134.097374,-1134.354441,8.1058951,-1.110742137,4.608318619,3.497576482,1.327278153,0.753421578,31.1
00005977_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C,143.2106018,62.99618149,-0.31176,0.04389,-8.483426064,1.194308346,-3.644558859,9.67773441,0.686256138,1.457181867,14.01629443,2.818556812,1.890727705,2.644977646,13.60465382,15.16405489,-1658.859109,-1658.560747,-1658.820099,8.118847727,-1.061516714,4.59018222,3.528665506,1.356316553,0.737291009,45
00005978_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2COc1ccccc1,-66.98734283,-54.22151184,-0.3101,0.04227,-8.43825514,1.150225878,-3.644014631,9.588481018,0.692437238,1.444174208,13.97364699,2.863727736,1.757517518,1.866921138,13.47144363,14.38599838,-1245.277205,-1244.969673,-1245.238433,8.368376265,-1.055040401,4.711708333,3.656667932,1.418935492,0.704753673,32.3
00005979_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2Cc1ccccc1,-64.82965088,-53.76416779,-0.31005,0.0427,-8.43689457,1.16192678,-3.637483895,9.59882135,0.689214259,1.450927614,13.99578898,2.865088306,1.754673856,2.752054964,13.46859997,15.27113221,-1170.064283,-1169.764166,-1170.024228,8.166603734,-1.089952627,4.62827818,3.538325553,1.352527574,0.73935646,30.7
00005980_LB-C,Cc1cccc(C)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2c1ccccc1,-50.08010483,-79.10066986,-0.31013,0.04016,-8.439071482,1.092809824,-3.673130829,9.531881306,0.707724407,1.412979389,13.87137039,2.862911394,1.730476619,2.753947572,13.44440273,15.27302482,-1130.745089,-1130.445033,-1130.708098,8.164943838,-1.006576897,4.585760368,3.579183471,1.396775375,0.715934729,31.3
00005981_LB-C,Cc1cccc(C)c1N1[C]N2C=CC=CC2=N1,69.67973328,-97.15943909,-0.30184,0.00462,-8.213488976,0.125716668,-4.043886154,8.339205644,0.980489985,1.01989823,12.58259858,3.0884939,1.532835074,1.779138104,13.24676119,14.29821535,-705.52526,-705.226201,-705.523293,8.137814073,-0.053524824,4.095669448,4.042144624,1.994659649,0.501338662,29.5
00005982_LB-C,Cc1cccc(C)c1N1[C]N2CCCC2=N1,121.4832458,4.558750153,-0.30917,0.05373,-8.412948538,1.462068522,-3.475440008,9.87501706,0.611577842,1.635114831,14.59967266,2.889034338,1.517426989,2.76755058,13.2313531,15.28662783,-668.641781,-668.336968,-668.592529,8.294388468,-1.340215873,4.817302171,3.477086298,1.25486514,0.796898382,28.9
00005983_LB-C,Cc1cccc(C)c1N1[C]N2CCOC2=N1,107.1385422,-47.67972565,-0.31272,0.05124,-8.509549008,1.394312136,-3.557618436,9.903861144,0.638975484,1.56500527,14.36980861,2.792433868,1.491615629,1.637437636,13.20554174,14.15651488,-704.534623,-704.224212,-704.487457,8.446717885,-1.283452892,4.865085389,3.581632496,1.318382959,0.75850495,28.7
00005984_LB-C,Cc1cccc(C)c1N1[C]N2CCOCC2=N1,120.8485718,18.24084091,-0.31432,0.05034,-8.553087248,1.369821876,-3.591632686,9.922909124,0.650002191,1.538456352,14.28276425,2.748895628,1.532237838,2.640862384,13.24616395,15.15993963,-743.860635,-743.550744,-743.814832,8.432567957,-1.246363754,4.839465856,3.593102102,1.333864428,0.749701378,29.7
00005985_LB-C,Cc1cccc(C)c1N1[C]N2CC[C@@H](C#N)C2=N1,126.1217346,-1.619915843,-0.31846,0.04266,-8.665742444,1.160838324,-3.75245206,9.826580768,0.716469787,1.395732267,13.81482328,2.636240432,1.53433701,2.43506507,13.24826312,14.95414232,-760.872776,-760.554686,-760.833813,8.655674226,-1.060237778,4.857956002,3.797718224,1.484437457,0.673655866,28.8
00005986_LB-C,Cc1cccc(C)c1N1[C]N2CC[C@@H](C(C)C)C2=N1,-27.0305233,106.3995132,-0.30854,0.05371,-8.395805356,1.461524294,-3.467140531,9.85732965,0.609752534,1.640009585,14.6157208,2.90617752,1.622226956,2.821787245,13.33615307,15.34086449,-786.594012,-786.291898,-786.545611,8.2209449,-1.317058971,4.769001936,3.451942964,1.249308596,0.800442743,28.8
00005987_LB-C,Cc1cccc(C)c1N1[C]N2CC[C@@H](C(F)(F)F)C2=N1,77.02766418,3.245332003,-0.31656,0.04804,-8.614040784,1.307235656,-3.653402564,9.92127644,0.672662957,1.486628615,14.11283973,2.687942092,1.557994168,1.756666738,13.27192028,14.27574398,-1005.745516,-1005.432183,-1005.702081,8.526229596,-1.181927159,4.854078378,3.672151219,1.389006679,0.719938943,28.5
00005989_LB-C,Cc1cccc(C)c1N1[C]N2CC[C@@H](CCO)C2=N1,33.64416885,81.47581482,-0.30933,0.05304,-8.417302362,1.443292656,-3.487004853,9.860595018,0.616555229,1.621914717,14.55639423,2.884680514,1.601282612,2.782355031,13.31520873,15.30143228,-822.499759,-822.196327,-822.451806,8.256809525,-1.304868264,4.780838895,3.47597063,1.263624658,0.791374238,28.9
00005990_LB-C,Cc1cccc(C)c1N1[C]N2CC[C@@H](Cc3ccccc3)C2=N1,20.16873741,12.99401283,-0.30904,0.04095,-8.409411056,1.11430683,-3.647552113,9.523717886,0.698500133,1.431638955,13.9325484,2.89257182,1.670359785,2.80375493,13.3842859,15.32283218,-939.010422,-938.708533,-938.971623,8.214822335,-1.055775109,4.635298722,3.579523613,1.382110417,0.723531194,28.9
00005991_LB-C,Cc1cccc(C)c1N1[C]N2CC[C@@H](Cl)C2=N1,129.8647156,1.948732972,-0.31583,0.03145,-8.594176462,0.85579853,-3.869188966,9.449974992,0.792098565,1.262469148,13.37790142,2.707806414,1.524169168,1.735130584,13.23809528,14.25420783,-1128.248848,-1127.936404,-1128.220988,8.502038662,-0.758109604,4.630074133,3.871964529,1.618992362,0.617668139,28.9
00005992_LB-C,Cc1cccc(C)c1N1[C]N2CC[C@@H](F)C2=N1,130.4789581,2.538419724,-0.31601,0.0464,-8.599074514,1.26260896,-3.668232777,9.861683474,0.682232995,1.4657749,14.0444679,2.702908362,1.51993738,1.787681692,13.23386349,14.30675894,-767.889494,-767.574479,-767.846658,8.571999171,-1.16562753,4.868813351,3.70318582,1.408308784,0.710071549,28.7
00005993_LB-C,Cc1cccc(C)c1N1[C]N2CC[C@@H](c3ccccc3)C2=N1,15.31181049,-7.260781288,-0.30961,0.04319,-8.424921554,1.175260366,-3.624830594,9.60018192,0.684330617,1.461281981,14.02973723,2.877061322,1.640508197,2.745207699,13.35443431,15.26428494,-899.692124,-899.389435,-899.651877,8.236591455,-1.095177216,4.665884335,3.570707119,1.366295049,0.731906334,29.1
00005994_LB-C,Cc1cccc(C)c1N1[C]OC(C#N)=N1,122.2447128,-114.6051254,-0.33742,-0.0195,-9.181670588,-0.5306223,-4.856146444,8.651048288,1.36296536,0.733694362,11.64423898,2.120312288,1.465456754,1.582824959,13.17938287,14.1019022,-663.982555,-663.647549,-664.000057,9.115982268,0.476253923,4.319864173,4.796118096,2.662438895,0.375595475,27.1
00005995_LB-C,Cc1cccc(C)c1N1[C]OC(C(C)C)=N1,117.9869003,20.86920166,-0.32212,0.04247,-8.765336168,1.155668158,-3.804834005,9.921004326,0.729601628,1.370610978,13.7324596,2.536646708,1.537013824,1.718686128,13.25093994,14.23776337,-689.718376,-689.398772,-689.67993,8.696872286,-1.046169484,4.871520885,3.825351401,1.50192452,0.66581242,27.1
00005996_LB-C,Cc1cccc(C)c1N1[C]OC(C(F)(F)F)=N1,116.15728,-112.0806885,-0.33384,0.02162,-9.084253776,0.588310468,-4.247971654,9.672564244,0.932806581,1.072033603,12.75353172,2.2177291,1.467022698,2.283264405,13.18094881,14.80234165,-908.849991,-908.493114,-908.828058,9.711122798,-0.596827636,5.153975217,4.557147581,2.014716136,0.496347839,26.9
00005997_LB-C,Cc1cccc(C)c1N1[C]OC(CCO)=N1,111.2259903,-40.17781448,-0.32157,0.04351,-8.750369898,1.183968014,-3.783200942,9.934337912,0.720360506,1.388193817,13.79010741,2.551612978,1.509824136,1.704374813,13.22375025,14.22345206,-725.623171,-725.303929,-725.583523,8.687021759,-1.078877587,4.882949673,3.804072086,1.48178513,0.674861678,26.9
00005998_LB-C,Cc1cccc(C)c1N1[C]OC(Cc2ccccc2)=N1,68.23178101,-51.68753052,-0.32239,0.03671,-8.772683246,0.998930494,-3.886876376,9.77161374,0.7730457,1.293584584,13.47991775,2.52929963,1.592503541,1.74993132,13.30642966,14.26900857,-842.132313,-841.813021,-842.08949,8.688382329,-1.165273782,4.926828055,3.761554273,1.435943206,0.696406373,27.1
00005999_LB-C,Cc1cccc(C)c1N1[C]OC(Cl)=N1,122.7031021,-115.0497665,-0.32942,0.03263,-8.963979388,0.887907982,-4.038035703,9.85188737,0.827543583,1.208395571,13.2006136,2.338003488,1.41109345,1.604411935,13.12501956,14.12348918,-1031.360935,-1031.033644,-1031.331394,8.906046317,-0.803851967,4.854949142,4.051097175,1.690170982,0.591656117,26.9
00006000_LB-C,Cc1cccc(C)c1N1[C]OC(F)=N1,122.6642838,-114.9494476,-0.33069,0.03177,-8.998537866,0.864506178,-4.067015844,9.863044044,0.838514854,1.192584717,13.14877549,2.30344501,1.412242455,1.598948119,13.12616857,14.11802536,-671.007105,-670.677753,-670.977706,8.962129013,-0.799987949,4.881058481,4.081070532,1.706098867,0.586132503,26.9
00006001_LB-C,Cc1cccc(C)c1N1[C]OC(c2ccccc2)=N1,73.77687836,-75.55442047,-0.32231,0.00234,-8.770506334,0.063674676,-4.353415829,8.83418101,1.072664764,0.932257713,12.29525683,2.531476542,1.56917909,1.64183319,13.28310521,14.16091044,-802.81819,-802.498661,-802.820435,8.694831431,0.061089593,4.316870919,4.377960512,2.219957303,0.450459114,27.1
00006002_LB-C,Cc1cccc(C)c1N1[C]OC=N1,122.6289978,-114.9811478,-0.32604,0.03848,-8.872004856,1.047094672,-3.912455092,9.919099528,0.771607584,1.295995556,13.48782246,2.42997802,1.407774732,1.634516177,13.12170085,14.15359342,-571.756638,-571.424677,-571.720739,9.033123555,-0.976862049,5.004992802,4.028130753,1.620965105,0.616916426,27
00006003_LB-C,Cc1cccc(C)c1N1[C]SC(C#N)=C1C#N,128.8964081,-99.92436981,-0.34018,-0.04603,-9.256774052,-1.252540742,-5.254657397,8.00423331,1.72480132,0.579776922,11.13959902,2.045208824,1.533273076,1.959391458,13.24719919,14.4784687,-1063.169025,-1062.832162,-1063.218028,9.166513838,1.333440234,3.916536802,5.249977036,3.518702909,0.284195633,29.6
00006004_LB-C,Cc1cccc(C)c1N1[C]SC(C(C)C)=C1C(C)C,40.75164413,126.2122345,-0.29871,0.04672,-8.128317294,1.271316608,-3.428500343,9.399633902,0.62526981,1.599309585,14.48228013,3.173665582,1.643189738,1.839774029,13.35711585,14.35885127,-1114.611732,-1114.311882,-1114.571651,8.15933829,-1.090660123,4.624999207,3.534339083,1.350438367,0.740500288,30.3
00006005_LB-C,Cc1cccc(C)c1N1[C]SC(C(F)(F)F)=C1C(F)(F)F,91.69049072,-26.22703552,-0.33188,0.00064,-9.030919432,0.017415296,-4.506752068,9.048334728,1.122350953,0.890986904,12.15994468,2.271063444,1.53410753,1.66552547,13.24803364,14.18460272,-1552.892277,-1552.564183,-1552.864424,8.927897072,-0.757919124,4.842908098,4.084988974,1.72284241,0.580436141,31
00006006_LB-C,Cc1cccc(C)c1N1[C]SC(CCO)=C1CCO,33.10399628,110.0914688,-0.30158,0.04724,-8.206414012,1.285466536,-3.460473738,9.491880548,0.630795891,1.58529885,14.43634396,3.095568864,1.603379209,3.019270085,13.31730532,15.53834733,-1186.433335,-1186.143373,-1186.392087,7.890271967,-1.122415827,4.506343897,3.38392807,1.270538761,0.787067684,30.5
00006007_LB-C,Cc1cccc(C)c1N1[C]SC(Cc2ccccc2)=C1Cc1ccccc1,-51.81462097,-42.13917923,-0.30267,0.03568,-8.236074438,0.970902752,-3.632585843,9.20697719,0.716613044,1.395453248,13.81390848,3.065908438,1.721354023,2.997984297,13.43528014,15.51706154,-1419.449809,-1419.161731,-1419.41879,7.839005689,-0.844070417,4.341538053,3.497467636,1.408749586,0.709849366,30
00006008_LB-C,Cc1cccc(C)c1N1[C]SC(Cl)=C1Cl,130.6208801,-105.1646957,-0.32197,0.02953,-8.761254458,0.803552642,-3.978850908,9.5648071,0.82757835,1.208344806,13.20044716,2.540728418,1.440282066,2.44123884,13.15420818,14.96031609,-1797.912079,-1797.599462,-1797.888688,8.506746234,-0.636501857,4.571624046,3.935122188,1.693619869,0.590451268,30
00006009_LB-C,Cc1cccc(C)c1N1[C]SC(F)=C1F,127.9699631,-106.9439774,-0.32709,0.03107,-8.900576826,0.845458198,-4.027559314,9.746035024,0.83219658,1.201639161,13.17846176,2.40140605,1.440407697,2.40005426,13.15433381,14.91913151,-1077.187214,-1076.866462,-1077.158899,8.728110973,-0.770490791,4.749300882,3.978810091,1.66665896,0.600002774,29.6
00006010_LB-C,Cc1cccc(C)c1N1[C]SC(c2ccccc2)=C1c1ccccc1,-43.7987175,-46.82113266,-0.29564,0.01056,-8.044778296,0.287352384,-3.878712956,8.33213068,0.902795142,1.107671003,12.87037395,3.25720458,1.674207729,1.800454409,13.38813384,14.31953165,-1340.815107,-1340.529657,-1340.812777,7.76749413,-0.063402562,3.915448346,3.852045784,1.894834947,0.527750452,30.7
00006011_LB-C,Cc1cccc(C)c1N1[C]SC=C1,127.1011124,-102.2218857,-0.31071,0.045,-8.454854094,1.224513,-3.615170547,9.679367094,0.675119455,1.481219348,14.09510469,2.847128782,1.417960155,2.779765021,13.13188627,15.29884227,-878.702839,-878.398277,-878.661851,8.287558407,-1.115340863,4.701449635,3.586108772,1.367682005,0.731164113,29.5
00006012_LB-C,ClC1=C(Cl)N(C2CCCCC2)[C]N1C1CCCCC1,-44.47615051,167.6018372,-0.29862,0.08349,-8.125868268,2.271879786,-2.926994241,10.39774805,0.411978404,2.427311702,17.19700142,3.176114608,1.626267364,3.019497969,13.34019348,15.53857521,-1614.774125,-1614.485523,-1614.698943,7.853264463,-2.045807475,4.949535969,2.903728494,0.851760571,1.174038848,49.4
00006013_LB-C,ClC1=C(Cl)N(C2CCCCC2)[C]S1,-106.0779572,140.0247345,-0.31843,0.03514,-8.664926102,0.956208596,-3.854358753,9.621134698,0.772054537,1.295245286,13.48536259,2.637056774,1.433378046,1.580752542,13.14730416,14.09982979,-1722.911313,-1722.588759,-1722.880011,8.777145916,-0.851771243,4.814458579,3.962687336,1.630805486,0.613193915,32.5
00006014_LB-C,ClC1=C(Cl)N(Cc2ccccc2)[C]N1Cc1ccccc1,69.39585114,-78.20066071,-0.30452,0.04524,-8.286415528,1.231043736,-3.527685896,9.517459264,0.653775731,1.529576508,14.25365043,3.015567348,1.5728428,1.738108626,13.28676892,14.25718587,-1686.121703,-1685.822773,-1686.079088,8.134303802,-1.159613811,4.646958806,3.487344995,1.308552069,0.764203446,31.3
00006015_LB-C,ClC1=C(Cl)N(Cc2ccccc2)[C]S1,61.39032745,-160.7408752,-0.32475,0.02726,-8.83690215,0.741782764,-4.047559693,9.578684914,0.855166425,1.169363028,13.07263992,2.465080726,1.37950041,1.521756703,13.09342652,14.04083395,-1758.588683,-1758.263739,-1758.548454,8.842181162,-1.094687411,4.968434286,3.873746876,1.510125121,0.662196785,27.7
00006016_LB-C,ClC1=C(Cl)N(Cc2ccccn2)[C]N1Cc1ccccn1,76.82754517,-88.6740799,-0.30163,0.02263,-8.207774582,0.615793982,-3.7959903,8.823568564,0.81653711,1.22468408,13.25401776,3.094208294,1.555163248,1.724907173,13.26908936,14.24398442,-1718.199969,-1717.903844,-1718.178817,8.057975825,-0.575575533,4.316775679,3.741200146,1.621184372,0.616832988,29.1
00006017_LB-C,ClC1=C(Cl)N(Cc2ccccn2)[C]S1,50.44224548,-168.4552307,-0.32704,0.0178,-8.899216256,0.48436292,-4.207426668,9.383579176,0.943266894,1.060145338,12.71455438,2.40276662,1.366306922,1.501464447,13.08023304,14.02054169,-1774.628346,-1774.301049,-1774.610675,8.906209586,-0.480852649,4.693531118,4.212678468,1.890544606,0.528948112,26.6
00006018_LB-C,ClC1=C(Cl)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,44.75274277,-132.2603302,-0.31905,0.00585,-8.68179717,0.15918669,-4.26130524,8.84098386,1.026962759,0.973745145,12.4312792,2.620185706,1.515699116,1.63708336,13.22962523,14.15616061,-4365.130271,-4364.820298,-4365.12175,8.434799292,-0.231868339,4.333333816,4.101465476,1.941001982,0.515197825,35.1
00006019_LB-C,ClC1=C(Cl)N(c2c(Cl)cc(Cl)cc2Cl)[C]S1,41.86899948,-172.6390991,-0.3313,0.00385,-9.01513682,0.10476389,-4.455186465,9.11990071,1.088207376,0.918942494,12.25160101,2.286846056,1.357045473,1.460133468,13.07097159,13.97921071,-3098.091945,-3097.762032,-3098.092754,8.977394608,0.022014023,4.477690293,4.499704315,2.260913284,0.44229914,30.1
00006020_LB-C,ClC1=C(Cl)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,45.65970993,-129.3541412,-0.32319,0.00697,-8.794452366,0.189663458,-4.302394454,8.984115824,1.030184739,0.970699683,12.42129423,2.50753051,1.514739947,1.63982783,13.22866606,14.15890508,-3445.920799,-3445.606806,-3445.919414,8.54418912,-0.037687789,4.290938455,4.253250666,2.107946946,0.474395241,34.8
00006021_LB-C,ClC1=C(Cl)N(c2cc(Cl)cc(Cl)c2)[C]S1,42.88825607,-171.9105072,-0.33145,0.00616,-9.01921853,0.167622224,-4.425798153,9.186840754,1.066073192,0.938021899,12.31415552,2.282764346,1.347872939,2.197122751,13.06179905,14.7162,-2638.486441,-2638.163775,-2638.486259,8.780193592,-0.004952475,4.392573034,4.387620559,2.191336834,0.456342441,28.9
00006022_LB-C,ClC1=C(Cl)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,47.77162552,-121.7680054,-0.31427,0.02068,-8.551726678,0.562731752,-3.994497463,9.11445843,0.875313114,1.142448324,12.98439628,2.750256198,1.504739632,1.625234467,13.21866575,14.14431171,-6754.709901,-6754.402287,-6754.694547,8.3706076,-0.417803836,4.394205718,3.976401882,1.799161549,0.555814457,34.5
00006023_LB-C,ClC1=C(Cl)N(c2ccc(Br)cc2)[C]S1,43.93495178,-170.6921692,-0.32449,0.01376,-8.829827186,0.374428864,-4.227699161,9.20425605,0.970933452,1.029936705,12.61551113,2.47215569,1.336562733,1.478671768,13.05048885,13.99774901,-4292.881319,-4292.551387,-4292.873186,8.977911625,-0.221310316,4.59961097,4.378300654,2.083819343,0.47988805,28.8
00006024_LB-C,ClC1=C(Cl)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,47.64493942,-122.1279907,-0.31368,0.02256,-8.535671952,0.613889184,-3.960891384,9.149561136,0.857344977,1.166391625,13.06289776,2.766310924,1.505399744,1.627895171,13.21932586,14.14697242,-2526.703245,-2526.39598,-2526.68638,8.361110821,-0.458920261,4.410015541,3.95109528,1.769965861,0.564982648,34.4
00006025_LB-C,ClC1=C(Cl)N(c2ccc(Cl)cc2)[C]S1,43.83233643,-170.911499,-0.32459,0.01497,-8.832548326,0.407354658,-4.212596834,9.239902984,0.960289957,1.041352138,12.65293823,2.46943455,1.336630006,2.258001341,13.05055612,14.77707859,-2178.878031,-2178.560239,-2178.867728,8.647565229,-0.280359054,4.463962142,4.183603087,1.960425989,0.510093217,28.8
00006026_LB-C,ClC1=C(Cl)N(c2ccccc2)[C]N1c1ccccc1,61.44913864,-109.7814026,-0.30623,0.03633,-8.332947022,0.988590162,-3.67217843,9.321537184,0.723319242,1.382515412,13.77148997,2.969035854,1.498299993,1.657930268,13.21222611,14.17700751,-1607.48194,-1607.181834,-1607.448654,8.166304408,-0.90575866,4.536031534,3.630272874,1.452688439,0.688378852,34.2
00006027_LB-C,ClC1=C(Cl)N(c2ccccc2)[C]S1,45.36614609,-170.2508698,-0.32139,0.02366,-8.745471846,0.643821724,-4.050825061,9.38929357,0.873824189,1.144394963,12.99077861,2.55651103,1.333405466,2.417176023,13.04733158,14.93625327,-1719.267777,-1718.953953,-1719.247929,8.539590394,-0.540091867,4.53984113,3.999749263,1.761955288,0.567551292,28.7
00006028_LB-C,ClC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1C1CCCCC1,7.157976151,62.09690475,-0.29839,0.05143,-8.119609646,1.399482302,-3.360063672,9.519091948,0.593020214,1.686283161,14.76743522,3.18237323,1.665771047,1.836828004,13.37969716,14.35590525,-1381.593974,-1381.30345,-1381.546685,7.905564774,-1.286799895,4.596182334,3.309382439,1.191424897,0.839331125,33.3
00006029_LB-C,ClC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccc1,-24.89994049,-47.86238861,-0.30164,0.04792,-8.208046696,1.303970288,-3.452038204,9.512016984,0.626395421,1.596435681,14.47285763,3.09393618,1.638462711,1.802756816,13.35238883,14.32183406,-1417.274887,-1416.980971,-1417.228643,7.997865842,-1.258363982,4.628114912,3.36975093,1.226765276,0.815151863,34.4
00006030_LB-C,ClC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccn1,-16.96998596,-57.73903275,-0.29611,0.02933,-8.057567654,0.798110362,-3.629728646,8.855678016,0.743869076,1.344322586,13.64626942,3.244415222,1.629065361,1.823052541,13.34299148,14.34212979,-1433.31155,-1433.023418,-1433.283554,7.840475105,-0.761810354,4.30114273,3.539332375,1.456226223,0.686706491,32.5
00006031_LB-C,ClC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(Cl)cc(Cl)cc1Cl,-1.174747825,-72.74523926,-0.30929,0.01478,-8.416213906,0.402184492,-4.007014707,8.818398398,0.910378854,1.098443791,12.84012124,2.88576897,1.622398857,1.753548133,13.33632497,14.27262538,-2756.780404,-2756.480666,-2756.736481,8.156290613,-1.195206322,4.675748468,3.480542145,1.295426145,0.771946748,36.2
00006032_LB-C,ClC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(Cl)cc(Cl)c1,-2.141045332,-72.39151001,-0.31175,0.02137,-8.48315395,0.581507618,-3.950823166,9.064661568,0.860981051,1.161465747,13.04674758,2.818828926,1.613734315,1.778375276,13.32766043,14.29745252,-2297.175759,-2296.873865,-2297.16216,8.214958392,-0.370047829,4.29250311,3.922455281,1.792154256,0.557987683,36.2
00006033_LB-C,ClC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Br)cc1,-4.956655502,-70.54508209,-0.3058,0.03,-8.32124612,0.816342,-3.75245206,9.13758812,0.77049306,1.297870224,13.49396882,2.980736756,1.607836605,1.790733217,13.32176272,14.30981046,-3951.569816,-3951.272868,-3951.547295,8.080370807,-0.612827939,4.346599373,3.733771434,1.603673116,0.623568475,35.9
00006034_LB-C,ClC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Cl)cc1,-4.607683659,-70.20375824,-0.30295,0.03216,-8.24369363,0.875118624,-3.684287503,9.118812254,0.744284125,1.343572926,13.64381155,3.058289246,1.607204882,1.808044885,13.321131,14.32712213,-1837.562647,-1837.268375,-1837.536369,8.007553101,-0.715061169,4.361307135,3.646245966,1.524211576,0.656076896,39
00006035_LB-C,ClC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccccc1,-5.626647949,-69.3057785,-0.30237,0.041,-8.227911018,1.1156674,-3.556121809,9.343578418,0.676721581,1.47771259,14.08360729,3.074071858,1.605571622,1.781466446,13.31949774,14.30054369,-1377.955175,-1377.660842,-1377.918263,8.009212996,-1.004427197,4.506820097,3.5023929,1.360910327,0.734802272,35.9
00006036_LB-C,ClC1=NN(C2CCCCC2)[C]N1C1CCCCC1,-44.32553864,166.6313934,-0.30911,0.07433,-8.411315854,2.022623362,-3.194346246,10.43393922,0.488973902,2.045098923,15.94386312,2.890667022,1.618830253,1.752291144,13.33275637,14.27136839,-1171.207864,-1170.878181,-1171.140204,8.971135986,-1.841123324,5.406129655,3.565006331,1.175449994,0.85073802,51.4
00006037_LB-C,ClC1=NN(C2CCCCC2)[C]O1,-108.415062,139.5523834,-0.34179,0.04973,-9.300584406,1.353222922,-3.973680742,10.65380733,0.741056139,1.349425432,13.66299982,2.00139847,1.410943337,1.480740554,13.12486945,13.9998178,-956.36525,-956.004302,-956.313874,9.821900407,-1.398012886,5.609956647,4.21194376,1.581159299,0.632447344,22.8
00006038_LB-C,ClC1=NN(Cc2ccccc2)[C]N1Cc1ccccc1,71.50624847,-81.88626099,-0.32178,0.04213,-8.756084292,1.146416282,-3.804834005,9.902500574,0.730964957,1.368054639,13.72407829,2.545898584,1.563320585,2.499266862,13.2772467,15.01834411,-1242.552575,-1242.236834,-1242.50621,8.591754647,-1.261656561,4.926705604,3.665049043,1.363242049,0.733545448,30.8
00006039_LB-C,ClC1=NN(Cc2ccccc2)[C]O1,62.25532913,-165.0098724,-0.33808,0.03548,-9.199630112,0.965460472,-4.11708482,10.16509058,0.833754863,1.199393304,13.1710984,2.102352764,1.362317586,1.519706998,13.0762437,14.03878424,-992.039792,-991.701297,-992.004305,9.210922843,-0.965650952,5.088286897,4.122635946,1.670122723,0.598758394,24.6
00006040_LB-C,ClC1=NN(Cc2ccccn2)[C]N1Cc1ccccn1,78.06486511,-89.09004211,-0.32705,0.02326,-8.89948837,0.632937164,-4.133275603,9.532425534,0.896097596,1.115949875,12.89751739,2.402494506,1.548071677,1.676153402,13.26199779,14.19523065,-1274.631912,-1274.292846,-1274.608833,9.226460552,-0.628011901,4.927236227,4.299224326,1.875628543,0.533154608,28.4
00006041_LB-C,ClC1=NN(Cc2ccccn2)[C]O1,55.08299637,-176.4733276,-0.3487,0.02126,-9.48861518,0.578514364,-4.455050408,10.06712954,0.985756369,1.014449443,12.56473396,1.813367696,1.356670433,1.479676334,13.07059655,13.99875358,-1008.078926,-1007.728368,-1008.056215,9.539173961,-0.617998105,5.078586033,4.460587928,1.958896092,0.5104916,24
00006042_LB-C,ClC1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,45.29564667,-133.256546,-0.33581,0.00304,-9.137860234,0.082722656,-4.527568789,9.22058289,1.111582607,0.89961825,12.18824376,2.164122642,1.518550864,2.188995216,13.23247698,14.70807246,-3921.559188,-3921.23341,-3921.559935,8.864875469,0.020326916,4.422274277,4.442601193,2.23151077,0.448126898,33.7
00006043_LB-C,ClC1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]O1,40.17958069,-188.0031586,-0.35341,-0.00038,-9.616780874,-0.010340332,-4.813560603,9.606440542,1.205980799,0.829200598,11.95736959,1.685202002,1.35414151,1.408433239,13.06806763,13.92751049,-2331.540134,-2331.188272,-2331.540385,9.574657627,0.006830061,4.783913783,4.790743844,2.398791828,0.416876524,26.8
00006044_LB-C,ClC1=NN(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,48.36603165,-129.9224243,-0.33036,0.00105,-8.989558104,0.02857197,-4.480493067,9.018130074,1.113025536,0.898451983,12.18441999,2.312424772,1.509901871,1.615977523,13.22382799,14.13505477,-3002.355876,-3002.03272,-3002.360939,8.793527178,0.137771318,4.32787793,4.465649248,2.303903152,0.434046023,35.2
00006045_LB-C,ClC1=NN(c2cc(Cl)cc(Cl)c2)[C]O1,41.31797028,-186.8680115,-0.33967,-0.0011,-9.242896238,-0.02993254,-4.636414389,9.212963698,1.166635357,0.857165861,12.04905764,2.059086638,1.346709382,1.44763977,13.0606355,13.96671702,-1871.941241,-1871.604451,-1871.946923,9.164527406,0.154615175,4.504956116,4.65957129,2.409746516,0.414981407,28.3
00006046_LB-C,ClC1=NN(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,53.9289856,-123.4645767,-0.31167,0.01174,-8.480977038,0.319461836,-4.080757601,8.800438874,0.946122281,1.056945831,12.70406434,2.821005838,1.501694737,1.614559624,13.21562085,14.13363687,-6311.145017,-6310.837839,-6311.139281,8.358743429,-0.15608459,4.25741401,4.101329419,1.975483588,0.506205167,34.4
00006047_LB-C,ClC1=NN(c2ccc(Br)cc2)[C]O1,43.15459442,-184.709259,-0.32249,0.00681,-8.775404386,0.185309634,-4.295047376,8.96071402,1.029350558,0.971486334,12.42387337,2.52657849,1.329827039,1.448462563,13.04375315,13.96753981,-3526.33604,-3526.014059,-3526.333531,8.761553783,-0.068273403,4.414913593,4.34664019,2.139711293,0.46735277,27.6
00006048_LB-C,ClC1=NN(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,53.30221176,-124.2125168,-0.31166,0.01356,-8.480704924,0.368986584,-4.05585917,8.849691508,0.929410567,1.075950753,12.76637465,2.821277952,1.501026134,1.616886167,13.21495225,14.13596341,-2083.138329,-2082.830854,-2083.129857,8.366825215,-0.230534981,4.298680098,4.068145117,1.924986777,0.519484088,34.3
00006049_LB-C,ClC1=NN(c2ccc(Cl)cc2)[C]O1,42.67599106,-185.1863556,-0.32335,0.00813,-8.79880619,0.221228682,-4.288788754,9.020034872,1.019602986,0.980773903,12.45432397,2.503176686,1.320703817,1.448298713,13.03462993,13.96737596,-1412.332702,-1412.009544,-1412.309785,8.793581601,-0.623603654,4.708592627,4.084988974,1.771987538,0.564338055,27.6
00006050_LB-C,ClC1=NN(c2ccccc2)[C]N1c1ccccc1,57.60965729,-121.1689758,-0.3093,0.02696,-8.41648602,0.733619344,-3.841433338,9.150105364,0.806362851,1.240136496,13.30468068,2.885496856,1.493778002,1.662089988,13.20770412,14.18116723,-1163.917076,-1163.612147,-1163.894247,8.297544991,-0.621209051,4.459377021,3.83816797,1.651747912,0.605419261,34.2
00006051_LB-C,ClC1=NN(c2ccccc2)[C]O1,46.09681702,-184.1058044,-0.32576,0.01724,-8.864385664,0.469124536,-4.197630564,9.3335102,0.943916167,1.059416116,12.71216352,2.437597212,1.32462942,1.483623162,13.03855553,14.00270041,-952.722272,-952.396643,-952.70693,8.860820971,-0.417477299,4.639149135,4.221671836,1.920881672,0.520594274,27.6
00006052_LB-C,Cl[C@@H]1CCN2[C]N(C3CCCCC3)N=C12,-76.61347961,125.4992981,-0.31252,0.04899,-8.504106728,1.333086486,-3.585510121,9.837193214,0.653432465,1.530380036,14.25628491,2.797876148,1.518084749,2.744715515,13.23201086,15.26379276,-1053.248337,-1052.939611,-1053.201773,8.400866676,-1.26707163,4.833969153,3.566897523,1.315974258,0.759893283,30.7
00006053_LB-C,Cl[C@@H]1CCN2[C]N(Cc3ccccc3)N=C12,115.254364,-61.85549164,-0.31814,0.04619,-8.657034796,1.256894566,-3.700070115,9.913929362,0.690468852,1.448291254,13.98714531,2.64494808,1.482991286,2.6084043,13.1969174,15.12748155,-1088.925097,-1088.610066,-1088.875061,8.572434553,-1.36154961,4.966992082,3.605442471,1.308560111,0.764198749,27.1
00006054_LB-C,Cl[C@@H]1CCN2[C]N(Cc3ccccn3)N=C12,99.25408936,-97.43202972,-0.32152,0.0281,-8.749009328,0.76464034,-3.992184494,9.513649668,0.837614248,1.193866988,13.1529796,2.552973548,1.469944518,1.665981382,13.18387063,14.18505863,-1104.966921,-1104.632107,-1104.940004,9.11075768,-0.732449254,4.921603467,4.189154213,1.782855236,0.560898036,25.3
00006055_LB-C,Cl[C@@H]1CCN2[C]N(c3ccc(Br)cc3)N=C12,100.883606,-123.4963684,-0.30507,0.01219,-8.301381798,0.331706966,-3.984837416,8.633088764,0.919655159,1.087364096,12.8037949,3.000601078,1.44798835,1.605253288,13.16191446,14.12433053,-3623.226044,-3622.924546,-3623.218079,8.204182677,-0.216738801,4.210460739,3.993721938,1.894070021,0.527963586,29.3
00006056_LB-C,Cl[C@@H]1CCN2[C]N(c3ccccc3)N=C12,100.1998138,-119.8587036,-0.30589,0.01988,-8.323695146,0.540962632,-3.891366257,8.864657778,0.854106934,1.170813584,13.07739577,2.97828773,1.450084585,1.655174334,13.1640107,14.17425158,-1049.61129,-1049.308891,-1049.564752,8.228700149,-1.266364133,4.747532141,3.481168008,1.27629791,0.783516131,29.3
00006057_LB-C,Cl[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-54.49110413,14.50585651,-0.3136,0.03621,-8.53349504,0.985324794,-3.774085123,9.518819834,0.74818721,1.336563879,13.62083141,2.768487836,1.752122041,2.690899617,13.46604816,15.20997686,-1554.6746,-1554.369799,-1554.644047,8.294061931,-0.831389904,4.562725918,3.731336014,1.525718255,0.655429007,27.2
00006058_LB-C,Cl[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-57.71073151,-85.27277374,-0.30583,0.03629,-8.322062462,0.987501706,-3.667280378,9.309564168,0.722318743,1.384430364,13.7777684,2.979920414,1.72692012,2.276958533,13.44084624,14.79603578,-1590.344288,-1590.048543,-1590.311705,8.047635493,-0.886629046,4.46713227,3.580503223,1.434925424,0.696900329,51.6
00006059_LB-C,Cl[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-77.47540283,-126.8961792,-0.32008,0.03186,-8.709824912,0.866955204,-3.921434854,9.576780116,0.80286125,1.245545229,13.32241397,2.592157964,1.721510695,2.500672627,13.43543681,15.01974987,-1606.389578,-1606.07766,-1606.362019,8.487725465,-0.749918973,4.618822219,3.868903246,1.620371127,0.617142569,27.9
00006060_LB-C,Cl[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-46.2659111,-116.6332321,-0.3027,0.02012,-8.23689078,0.547493368,-3.844698706,8.784384148,0.841362803,1.188547909,13.13554025,3.065092096,1.706830149,1.80528907,13.42075626,14.32436632,-4124.64239,-4124.345529,-4124.62962,8.078003415,-0.347489578,4.212746497,3.865256919,1.773215058,0.563947388,46.3
00006061_LB-C,Cl[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-48.12427902,-117.256691,-0.30642,0.02036,-8.338117188,0.554024104,-3.892046542,8.892141292,0.851764822,1.174032989,13.08795105,2.963865688,1.705713725,1.830875616,13.41963984,14.34995286,-1551.031861,-1550.732026,-1551.018273,8.158930119,-0.369748503,4.264339311,3.894590808,1.778451063,0.562287049,36.9
00006062_LB-C,Cl[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(C3CCCCC3)N=C12,59.70396042,99.26808929,-0.31097,0.04041,-8.461929058,1.099612674,-3.681158192,9.561541732,0.708616142,1.41120127,13.86554058,2.840053818,1.692222544,1.820824908,13.40614866,14.33990215,-1287.952601,-1287.62596,-1287.91743,8.888358907,-0.957052149,4.922705528,3.965653379,1.597333685,0.626043268,35.3
00006063_LB-C,Cl[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccc3)N=C12,19.89505577,151.6152039,-0.31481,0.03788,-8.566420834,1.030767832,-3.767826501,9.597188666,0.739618498,1.35204839,13.67159955,2.735562042,1.665285965,2.65130643,13.37921208,15.17038368,-1323.618963,-1323.312953,-1323.586483,8.326960514,-0.883826272,4.605393393,3.721567121,1.503678476,0.665035788,38.4
00006064_LB-C,Cl[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccn3)N=C12,-7.603617668,144.3785095,-0.31732,0.03049,-8.634721448,0.829675586,-3.902522931,9.464397034,0.804577681,1.242888069,13.3137021,2.667261428,1.657188239,2.578836283,13.37111435,15.09791353,-1339.668041,-1339.359026,-1339.639616,8.408730771,-0.773484045,4.591107408,3.817623363,1.587225787,0.630030086,36.9
00006065_LB-C,Cl[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Br)cc3)N=C12,-5.849775791,139.8618317,-0.30423,0.01388,-8.278524222,0.377694232,-3.950414995,8.656218454,0.901420101,1.109360662,12.87591373,3.023458654,1.643500765,1.75234638,13.35742688,14.27142363,-3857.915866,-3857.616705,-3857.908311,8.140589635,-0.205582127,4.173085881,3.967503754,1.886024693,0.530215751,42.4
00006066_LB-C,Cl[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccccc3)N=C12,-5.794463634,141.4310913,-0.30417,0.02169,-8.276891538,0.590215266,-3.843338136,8.867106804,0.832923768,1.200590064,13.17502215,3.025091338,1.640004189,1.790873797,13.3539303,14.30995104,-1284.303744,-1284.004813,-1284.287165,8.134331013,-0.451137801,4.292734407,3.841596606,1.718935192,0.581755499,34.8
00006067_LB-C,Cl[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(C3CCCCC3)N=C12,12.78389168,154.6343994,-0.30539,0.03521,-8.310089446,0.958113394,-3.675988026,9.26820284,0.728991812,1.37175752,13.7362187,2.99189343,1.67462885,1.823472053,13.38855496,14.3425493,-1398.837169,-1398.53302,-1398.807114,8.276320099,-0.817838627,4.547079363,3.729240736,1.529249366,0.653915589,35.7
00006068_LB-C,Cl[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,15.27445793,-25.14812088,-0.31046,0.04204,-8.448051244,1.143967256,-3.652041994,9.5920185,0.695234831,1.438362917,13.95459386,2.853931632,1.644194271,1.797764718,13.35812039,14.31684196,-1434.51302,-1434.20314,-1434.476202,8.432268632,-1.001869325,4.717068979,3.715199653,1.46305985,0.683499038,28.8
00006069_LB-C,Cl[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,44.17650986,-31.97591972,-0.3129,0.02878,-8.51444706,0.783144092,-3.865651484,9.297591152,0.803609298,1.244385801,13.31861263,2.787535816,1.640094608,1.78362273,13.35402072,14.30269998,-1450.55244,-1450.240161,-1450.524137,8.497548781,-0.770164254,4.633856517,3.863692263,1.610766092,0.620822604,27.5
00006070_LB-C,Cl[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,47.36564255,-43.58790588,-0.30728,0.01361,-8.361518992,0.370347154,-3.995585919,8.731866146,0.914163512,1.093896209,12.82521135,2.940463884,1.625782979,1.728247393,13.33970909,14.24732464,-3968.811404,-3968.508356,-3968.80462,8.246360347,-0.184602138,4.215481242,4.030879105,1.927180483,0.51889276,33.7
00006071_LB-C,Cl[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccccc3)N=C12,38.75379181,-28.17967987,-0.30402,0.02837,-8.272809828,0.771987418,-3.750411205,9.044797246,0.777551106,1.286089097,13.45534274,3.029173048,1.619942534,1.773891898,13.33386865,14.29296914,-1395.196779,-1394.897973,-1395.173696,8.130929588,-0.628120746,4.379525167,3.751404421,1.606685039,0.622399522,31.1
00006072_LB-C,Cl[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(C3CCCCC3)N=C12,16.01162148,151.2537842,-0.3135,0.03743,-8.5307739,1.018522702,-3.756125599,9.549296602,0.738718259,1.353696065,13.67700169,2.771208976,1.665448722,2.735068783,13.37937484,15.25414603,-1323.623856,-1323.316874,-1323.591855,8.353409995,-0.870792011,4.612101003,3.741308992,1.517463837,0.658994287,27.8
00006073_LB-C,Cl[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,18.44182205,-10.86632824,-0.31786,0.03642,-8.649415604,0.991039188,-3.829188208,9.640454792,0.760476692,1.314964694,13.55001544,2.652567272,1.637118382,2.594145109,13.3510445,15.11322236,-1359.299412,-1358.988418,-1359.268398,8.462582132,-0.84393436,4.653258246,3.809323886,1.559224494,0.641344466,30.5
00006074_LB-C,Cl[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,37.61363983,-16.67718887,-0.32131,0.0317,-8.743294934,0.86260138,-3.940346777,9.605896314,0.808166787,1.237368345,13.29560491,2.558687942,1.630711032,2.532973893,13.34463715,15.05205114,-1375.336595,-1375.021528,-1375.305351,8.573414164,-0.850192982,4.711803573,3.861610591,1.582412778,0.631946363,27.5
00006075_LB-C,Cl[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,54.40795898,-31.81929398,-0.30439,0.0174,-8.282878046,0.47347836,-3.904699843,8.756356406,0.870606458,1.148624607,13.00464609,3.01910483,1.613575761,1.727780294,13.32750188,14.24685754,-3893.596231,-3893.29677,-3893.585559,8.148753055,-0.290400061,4.219576558,3.929176497,1.829381187,0.546632931,31
00006076_LB-C,Cl[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccccc3)N=C12,53.43444443,-29.0185585,-0.30547,0.02118,-8.312266358,0.576337452,-3.867964453,8.88860381,0.841591623,1.188224755,13.13448074,2.989716518,1.609412008,1.76539385,13.32333812,14.2844711,-1319.983542,-1319.683275,-1319.967535,8.170685444,-0.43557288,4.303129162,3.867556282,1.738036558,0.575361891,32.6
00006077_LB-C,Cl[C@@H]1C[C@@H](c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-17.95354462,139.2295532,-0.31271,0.03515,-8.509276894,0.95648071,-3.776398092,9.465757604,0.753303811,1.327485652,13.59106716,2.792705982,1.638284183,2.704109282,13.3522103,15.22318653,-1284.301198,-1283.996762,-1284.267655,8.28412977,-0.91275199,4.59844088,3.68568889,1.477055262,0.67702274,37.1
00006079_LB-C,Cl[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,65.67258453,-37.17696762,-0.32141,0.03084,-8.746016074,0.839199576,-3.953408249,9.58521565,0.81528874,1.226559317,13.26016599,2.555966802,1.601268707,2.528427423,13.31519482,15.04750467,-1336.016857,-1335.702248,-1335.98783,8.560951343,-0.789865308,4.675408325,3.885543017,1.614558932,0.619364199,29
00006080_LB-C,Cl[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,52.93603897,-78.85536194,-0.30529,0.01534,-8.307368306,0.417422876,-3.944972715,8.724791182,0.891872905,1.12123599,12.91484866,2.99461457,1.581153295,1.700782492,13.29507941,14.21985974,-3854.276222,-3853.975922,-3854.267054,8.17158342,-0.249474115,4.210528768,3.961054652,1.863180948,0.536716523,31.5
00006081_LB-C,Cl[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccccc3)N=C12,53.277771,-77.39186859,-0.30574,0.02034,-8.319613436,0.553479876,-3.88306678,8.873093312,0.849659025,1.176942716,13.09749099,2.98236944,1.576191451,1.741142057,13.29011757,14.2602193,-1280.662741,-1280.362292,-1280.647862,8.175637919,-0.404878421,4.29025817,3.885379749,1.759355171,0.568390065,35.6
00006082_LB-C,Cl[C@H]1CCN2[C]SC=C12,7.925190926,-188.6803284,-0.31506,0.03403,-8.573223684,0.926003942,-3.823609871,9.499227626,0.769535852,1.299484615,13.49926183,2.728759192,1.24590144,2.732114711,12.95982756,15.25119196,-1145.365774,-1145.053031,-1145.330147,8.51017487,-0.969460548,4.739817709,3.770357161,1.499592811,0.666847689,23.6
00006083_LB-C,Cl[C@H]1C[C@H](C(c2ccccc2)c2ccccc2)N2[C]SC=C12,-18.12547684,-16.63379478,-0.30403,0.0333,-8.273081942,0.90613962,-3.683471161,9.179221562,0.739058302,1.353073226,13.67495962,3.028900934,1.609402678,2.495005283,13.32332879,15.01408253,-1646.782834,-1646.488137,-1646.752358,8.019117946,-0.829294626,4.424206286,3.59491166,1.460532015,0.684682013,41.5
00006084_LB-C,Cl[C@H]1C[C@H](C2CCCCC2)N2[C]SC=C12,-78.41880798,146.3336487,-0.31178,0.03694,-8.483970292,1.005189116,-3.739390588,9.489159408,0.73679034,1.357238207,13.6886151,2.818012584,1.525653782,2.755498737,13.2395799,15.27457598,-1380.064385,-1379.760264,-1380.029291,8.275558179,-0.954956872,4.615257525,3.660300654,1.451468396,0.688957474,36.2
00006085_LB-C,Cl[C@H]1C[C@H](COc2ccccc2)N2[C]SC=C12,90.46054077,-37.8837471,-0.30471,0.03333,-8.291585694,0.906955962,-3.692314866,9.198541656,0.741051657,1.349433593,13.66302657,3.010397182,1.506823991,1.682809783,13.22075011,14.20188703,-1490.94874,-1490.645688,-1490.897672,8.246469193,-1.389631775,4.818050484,3.428418709,1.219793657,0.819810788,30.8
00006086_LB-C,Cl[C@H]1C[C@H](Cc2ccccc2)N2[C]SC=C12,89.33389282,-36.76747131,-0.3157,0.02449,-8.59063898,0.666407186,-3.962115897,9.257046166,0.847914232,1.179364566,13.10543137,2.711343896,1.48869839,2.578604433,13.2026245,15.09768168,-1415.735107,-1415.427337,-1415.712861,8.374852578,-0.605344804,4.490098691,3.884753887,1.68051014,0.595057403,41.5
00006087_LB-C,Cl[C@H]1C[C@H](c2ccccc2)N2[C]SC=C12,127.1907196,-99.23916626,-0.31179,0.02553,-8.484242406,0.694707042,-3.894767682,9.178949448,0.826304545,1.210207551,13.20655443,2.81774047,1.442207901,2.734602576,13.15613402,15.25367982,-1376.417604,-1376.113458,-1376.394677,8.276238464,-0.623875768,4.450057116,3.826181348,1.644884923,0.607945265,33.4
00006088_LB-C,Cl[C@H]1[C@H](Cl)N(C2CCCCC2)[C]N1C1CCCCC1,-32.17359924,172.797287,-0.3102,0.02171,-8.44097628,0.590759494,-3.925108393,9.031735774,0.852907807,1.172459664,13.08279268,2.861006596,1.664133562,2.427768101,13.37805968,14.94684535,-1615.988913,-1615.687806,-1615.972525,8.19354302,-0.445940423,4.319741722,3.873801298,1.736948349,0.575722359,46.4
00006089_LB-C,Cl[C@H]1[C@H](Cl)N(Cc2ccccc2)[C]N1Cc1ccccc1,66.2706604,-50.11268616,-0.31656,0.02206,-8.614040784,0.600283484,-4.00687865,9.214324268,0.871202057,1.147839347,13.00207151,2.687942092,1.604197743,1.98412716,13.31812386,14.50320441,-1687.344025,-1687.034487,-1687.327924,8.422962333,-0.438130751,4.430546542,3.992415791,1.798805598,0.555924443,31.7
00006090_LB-C,Cl[C@H]1[C@H](Cl)N(Cc2ccccn2)[C]N1Cc1ccccn1,73.87746429,-84.58805084,-0.30515,0.02507,-8.30355871,0.682189798,-3.810684456,8.985748508,0.808019277,1.237594236,13.29634553,2.998424166,1.577740478,2.339889268,13.29166659,14.85896651,-1719.411857,-1719.113427,-1719.390483,8.120698102,-0.581616464,4.351157283,3.769540819,1.632834332,0.612432003,29.5
00006091_LB-C,Cl[C@H]1[C@H](Cl)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,59.99387741,-107.8389053,-0.3015,-0.00202,-8.2042371,-0.054967028,-4.129602064,8.149270072,1.04632765,0.955723573,12.37219295,3.097745776,1.559741541,1.701632791,13.27366766,14.22071004,-6755.940103,-6755.64431,-6755.953284,8.04894164,0.358673463,3.845134088,4.203807552,2.297969008,0.435166878,37.4
00006092_LB-C,Cl[C@H]1[C@H](Cl)N(c2ccccc2)[C]N1c1ccccc1,63.79058838,-102.5719681,-0.29711,0.00953,-8.084779054,0.259324642,-3.912727206,8.344103696,0.917380389,1.090060363,12.81263499,3.217203822,1.547210246,1.746312401,13.26113636,14.26538965,-1608.711788,-1608.420416,-1608.711537,7.928640041,-0.006830061,3.967735051,3.96090499,1.977043343,0.505805805,37.3
00006093_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)C(Cc3ccccc3)=C2Cc2ccccc2)c(Cl)c1,-82.14033508,-101.5754929,-0.30371,0.01352,-8.264374294,0.367898128,-3.948238083,8.632272422,0.902924699,1.107512067,12.86985285,3.037608582,1.763449145,1.895087729,13.47737526,14.41416497,-3986.672819,-3986.385838,-3986.664056,7.809154783,-0.238453498,4.023804141,3.785350643,1.780514034,0.561635562,35.3
00006094_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)C(Cc3ccccc3)=N2)c(Cl)c1,13.78852081,-89.00201416,-0.3208,0.00555,-8.72941712,0.15102327,-4.289196925,8.88044039,1.035827586,0.965411632,12.40395661,2.572565756,1.654979834,1.77523285,13.36890595,14.2943101,-3732.328725,-3731.996065,-3732.28501,9.052144324,-1.189546351,5.120845337,3.931298987,1.509039104,0.662673351,33.5
00006095_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)C(c3ccccc3)=C2c2ccccc2)c(Cl)c1,-27.8289814,-140.0960083,-0.29104,0.01092,-7.919605856,0.297148488,-3.811228684,8.216754344,0.883893048,1.131358599,12.94803706,3.38237702,1.717592492,1.853913494,13.43151861,14.37299074,-3908.038459,-3907.762333,-3908.035372,7.513775036,-0.084001592,3.798888314,3.714886722,1.816371293,0.55054823,36.4
00006096_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)C(c3ccccc3)=N2)c(Cl)c1,15.17978764,-89.67929077,-0.32171,0.00649,-8.754179494,0.176601986,-4.288788754,8.93078148,1.029792802,0.971069129,12.42250551,2.547803382,1.623208542,2.362042768,13.33713466,14.88112001,-3693.01355,-3692.702005,-3693.016217,8.477575613,0.072572804,4.202501405,4.275074208,2.174450134,0.45988638,34.6
00006097_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)C=C2)c(Cl)c1,45.40206146,-129.5098419,-0.31815,0.01193,-8.65730691,0.324632002,-4.166337454,8.981938912,0.96629291,1.034882891,12.63172789,2.644675966,1.512691631,2.734310508,13.22661775,15.25338775,-3445.919506,-3445.613289,-3445.906558,8.332593274,-0.352333207,4.342463241,3.990130033,1.833191993,0.5454966,34.8
00006098_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)CC2)c(Cl)c1,47.01317215,-123.8044052,-0.31011,0.01492,-8.438527254,0.405994088,-4.016266583,8.844521342,0.911886389,1.096627838,12.83416738,2.863455622,1.526599454,2.730167538,13.24052557,15.24924478,-3447.133941,-3446.833237,-3447.121937,8.182576826,-0.326645646,4.254611236,3.92796559,1.813199,0.551511445,35.8
00006099_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C2)c(Cl)c1,45.50421524,-133.1096191,-0.33151,0.00488,-9.020851214,0.132791632,-4.444029791,9.153642846,1.078772742,0.926979299,12.2779508,2.281131662,1.516110749,1.572836671,13.23003686,14.09191392,-3461.953453,-3461.607189,-3461.953638,9.42232821,0.005034109,4.70864705,4.713681159,2.359360325,0.423843696,33.6
00006100_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=N2)c(Cl)c1,45.76130676,-133.8476257,-0.3485,0.00027,-9.4831729,0.007347078,-4.737912911,9.490519978,1.182644302,0.845562777,12.0110153,1.818809976,1.496956743,1.864129074,13.21088286,14.38320632,-3477.963134,-3477.62054,-3477.968316,9.322462372,0.141009475,4.590726448,4.731735923,2.438538334,0.410081722,32.8
00006101_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)c(Cl)c1,-108.2588425,-44.63683319,-0.3026,0.01638,-8.23416964,0.445722732,-3.894223454,8.679892372,0.873569375,1.144728774,12.99187306,3.067813236,1.78218864,2.699351958,13.49611476,15.2184292,-3987.885211,-3987.596801,-3987.87644,7.848039874,-0.238671189,4.043355532,3.804684342,1.790050718,0.558643389,38.8
00006102_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)[C@@H](Cl)[C@@H]2Cl)c(Cl)c1,44.96783447,-129.5420685,-0.32936,0.00904,-8.962346704,0.245991056,-4.358177824,9.20833776,1.031332388,0.969619505,12.41775271,2.339636172,1.534245933,1.623712921,13.24817205,14.14279017,-4366.354067,-4366.024022,-4366.348614,8.980986513,-0.148383764,4.564685139,4.416301374,2.136370553,0.468083591,39.8
00006103_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(Cl)c1,-28.08466911,-140.0563965,-0.29763,0.01771,-8.098928982,0.481913894,-3.808507544,8.580842876,0.845180941,1.183178597,13.11793621,3.203053894,1.727435398,2.586392381,13.44136151,15.10546963,-3909.242785,-3908.959303,-3909.230635,7.713942095,-0.33061851,4.022280302,3.691661792,1.694109531,0.590280606,39.8
00006104_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)[C@@H]3CCCC[C@H]32)c(Cl)c1,9.146995544,-23.80545998,-0.30451,0.01667,-8.286143414,0.453614038,-3.916264688,8.739757452,0.877434482,1.139686233,12.97534038,3.015839462,1.644656161,1.990394757,13.35858228,14.509472,-3603.196951,-3602.886364,-3603.181128,8.451507092,-0.430565982,4.441036537,4.010470555,1.810824335,0.552234681,36.3
00006105_LB-C,Clc1cc(Cl)c(N2[C]N(c3c(Cl)cc(Cl)cc3Cl)c3ccccc32)c(Cl)c1,15.36069107,-89.80929565,-0.31971,0.01047,-8.699756694,0.284903358,-4.207426668,8.984660052,0.985147967,1.015075942,12.56678803,2.602226182,1.585232081,1.715666466,13.2991582,14.23474371,-3599.572111,-3599.262141,-3599.568976,8.434717658,-0.085307739,4.260012698,4.174704959,2.045552764,0.488865415,34.9
00006106_LB-C,Clc1cc(Cl)c(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)c(Cl)c1,-1.888297796,-72.41560364,-0.3096,0.01672,-8.42464944,0.454974608,-3.984837416,8.879624048,0.894121708,1.118415974,12.90560284,2.877333436,1.621627408,2.869871027,13.33555352,15.38894827,-2297.173225,-2296.87581,-2297.1257,8.093078531,-1.293221785,4.693150158,3.399928373,1.231530268,0.811997907,36.4
00006107_LB-C,Clc1cc(Cl)c(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c(Cl)c1,-36.80526733,-143.233902,-0.29985,0.01639,-8.15933829,0.445994846,-3.856671722,8.605333136,0.864226668,1.157103844,13.03244646,3.142644586,1.735099272,1.896912137,13.44902539,14.41598938,-2567.546957,-2567.261365,-2567.540662,7.771358149,-0.171295763,3.971326956,3.800031193,1.818061976,0.550036255,31.9
00006108_LB-C,Clc1cc(Cl)c(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c(Cl)c1,-32.10338974,-144.2246246,-0.29485,0.01697,-8.02328129,0.461777458,-3.780751916,8.485058748,0.842309139,1.187212573,13.13116216,3.278701586,1.708617168,1.852438048,13.42254328,14.37151529,-2528.232155,-2527.950043,-2528.224838,7.676662477,-0.199105814,3.937884145,3.738778332,1.774869815,0.563421605,36.8
00006109_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)c(Cl)c1,-77.39350128,-123.5504608,-0.31138,0.01837,-8.473085732,0.499873418,-3.986606157,8.97295915,0.885606876,1.129169191,12.94085878,2.828897144,1.710138009,2.454844768,13.42406412,14.97392201,-2470.246057,-2469.944264,-2470.20963,8.21221004,-0.991229668,4.601719854,3.610490186,1.416387764,0.706021349,44.6
00006110_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)c(Cl)c1,-7.212403297,137.7349091,-0.31511,0.02028,-8.574584254,0.551847192,-4.011368531,9.126431446,0.881564585,1.134346839,12.95783443,2.727398622,1.650583932,1.771460748,13.36451005,14.29053799,-2203.515753,-2203.18343,-2203.50073,9.042974082,-0.408796862,4.725885472,4.31708861,1.971826674,0.507143966,36.2
00006111_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)c(Cl)c1,49.95013809,-44.84646606,-0.30577,0.01669,-8.320429778,0.454158266,-3.933135756,8.774588044,0.881497615,1.134433018,12.95811697,2.981553098,1.632707295,1.785539653,13.34663341,14.3046169,-2314.411929,-2314.107619,-2314.363564,8.280701134,-1.316079361,4.798390247,3.482310887,1.263599716,0.791389858,32.9
00006112_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)c(Cl)c1,55.67165375,-42.6827507,-0.31757,0.01972,-8.641524298,0.536608808,-4.052457745,9.178133106,0.894648922,1.117756894,12.90344196,2.660458578,1.622247877,2.604569718,13.33617399,15.12364696,-2239.196372,-2238.886701,-2239.153945,8.426581449,-1.154498068,4.790539759,3.636041691,1.379886176,0.724697455,31.8
00006113_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)c(Cl)c1,54.81270981,-82.31491089,-0.31856,0.01873,-8.668463584,0.509669522,-4.079397031,9.178133106,0.906583068,1.103042882,12.8552,2.633519292,1.588118617,2.608576771,13.30204473,15.12765402,-2199.876598,-2199.566302,-2199.838356,8.443588574,-1.040618359,4.742103467,3.701485108,1.444611247,0.692227755,30.5
00006114_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)c(Cl)c1,-51.8334465,-125.2919617,-0.30225,0.01825,-8.22464565,0.49660805,-3.8640188,8.7212537,0.855991684,1.168235648,13.06894365,3.077337226,1.714905219,2.051827756,13.42883133,14.570905,-2545.456387,-2545.164941,-2545.447301,7.930653684,-0.24724278,4.088948232,3.841705452,1.80470624,0.5541068,59.9
00006115_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)c(Cl)c1,-8.586782455,137.3209381,-0.32073,0.01728,-8.727512322,0.470212992,-4.128649665,9.197725314,0.926628458,1.079181187,12.77696608,2.574470554,1.655089909,1.76003587,13.36901602,14.27911312,-2278.74339,-2278.40799,-2278.734733,9.12670356,-0.23556909,4.681136325,4.445567235,2.110926351,0.47372567,32.3
00006116_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)c(Cl)c1,63.44098282,-65.92465973,-0.30534,0.01392,-8.308728876,0.378782688,-3.964973094,8.687511564,0.904805221,1.105210245,12.86230601,2.993254,1.644254855,1.800451178,13.35818097,14.31952842,-2389.630833,-2389.326281,-2389.580023,8.287286293,-1.382611234,4.834948763,3.452337529,1.23255023,0.811325961,31.5
00006117_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)c(Cl)c1,50.16629028,-44.79261017,-0.31928,0.01508,-8.688055792,0.410347912,-4.13885394,9.098403704,0.941380076,1.062270199,12.72152103,2.613927084,1.629505,2.367056051,13.34343111,14.8861333,-2314.409952,-2314.096953,-2314.362005,8.517140989,-1.304704996,4.910922992,3.606217996,1.324069656,0.755247275,46.3
00006118_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)c(Cl)c1,57.25521469,-80.22466278,-0.31622,0.01694,-8.604788908,0.460961116,-4.071913896,9.065750024,0.914457311,1.093544759,12.82405907,2.697193968,1.59935425,2.402625187,13.31328037,14.92170243,-2275.093281,-2274.785253,-2275.054635,8.381873119,-1.051611764,4.716742442,3.665130677,1.423989443,0.702252397,37.8
00006119_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)c(Cl)c1,1.100745678,-72.59447479,-0.32353,0.01744,-8.803704242,0.474566816,-4.164568713,9.278271058,0.934637092,1.069933997,12.74664787,2.498278634,1.604503786,2.495382976,13.3184299,15.01446022,-2313.206938,-2312.89241,-2313.198264,8.558747219,-0.236031684,4.397389451,4.161357768,1.968997591,0.507872638,31.3
00006120_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)c(Cl)c1,9.747796059,-34.39899063,-0.31325,0.02065,-8.52397105,0.56191541,-3.98102782,9.08588646,0.872153893,1.146586637,12.99796432,2.778011826,1.622573006,2.616648357,13.33649912,15.1357256,-2277.310336,-2277.00644,-2277.298462,8.269435614,-0.323108164,4.296271889,3.973163725,1.83717772,0.544313154,39.4
00006121_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)c(Cl)c1,-15.54198074,-124.8862076,-0.32082,0.02047,-8.729961348,0.557017358,-4.086471995,9.286978706,0.899068141,1.112262746,12.88542862,2.572021528,1.690419195,1.764097453,13.40434531,14.2831747,-2506.137766,-2505.815819,-2506.126511,8.760628596,-0.306264307,4.533446451,4.227182144,1.970804009,0.507407127,32.9
00006122_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)c(Cl)c1,-10.98057175,126.1531372,-0.322,0.01906,-8.7620708,0.518649284,-4.121710758,9.280720084,0.915257621,1.092588553,12.82092402,2.539912076,1.624337899,1.711970233,13.33826401,14.23104748,-2239.407631,-2239.083125,-2239.396784,8.830262568,-0.295162056,4.562712312,4.267550256,1.995741123,0.501066991,31.3
00006123_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)c(Cl)c1,64.67669678,-67.97472382,-0.31365,0.01514,-8.53485561,0.411980596,-4.061437507,8.946836206,0.921849593,1.08477566,12.79530835,2.767127266,1.614617021,1.75194432,13.32854314,14.27102157,-2350.305453,-2349.992106,-2350.26114,8.526610556,-1.205818768,4.866214662,3.660395894,1.376685887,0.72638211,29.8
00006124_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)c(Cl)c1,57.32785034,-80.00598907,-0.32397,0.01799,-8.815677258,0.489533086,-4.163072086,9.305210344,0.931261549,1.073812187,12.75936306,2.486305618,1.601989879,1.678885556,13.31591599,14.1979628,-2275.089546,-2274.761619,-2275.055497,8.923352768,-0.926520959,4.924936863,3.998415905,1.62309997,0.616104996,29.7
00006125_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)c(Cl)c1,59.15478134,-93.81843567,-0.32372,0.0171,-8.808874408,0.46531494,-4.171779734,9.274189348,0.938289348,1.06576932,12.73299339,2.493108468,1.56195906,1.652837212,13.27588518,14.17191446,-2235.76912,-2235.440414,-2235.735733,8.944550448,-0.908507012,4.92652873,4.018021718,1.638526782,0.610304336,30.5
00006126_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c(Cl)c1,-127.9730759,-15.12100029,-0.31462,0.01901,-8.561250668,0.517288714,-4.021980977,9.078539382,0.890910437,1.122447283,12.91882006,2.740732208,1.807780456,2.68730493,13.52170657,15.20638218,-2740.616348,-2740.313876,-2740.579081,8.230686581,-1.014087244,4.622386912,3.608299668,1.408344514,0.710053535,34.7
00006127_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)c(Cl)c1,-29.02400208,68.46873474,-0.313,0.01982,-8.5171682,0.539329948,-3.988919126,9.056498148,0.878456305,1.138360547,12.97099393,2.784814676,1.760200969,2.716288537,13.47412708,15.23536578,-2473.882773,-2473.581683,-2473.833799,8.193080426,-1.332651104,4.762865765,3.430214661,1.235219845,0.809572486,39.1
00006128_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)c(Cl)c1,-42.30812454,-82.03554535,-0.3051,0.01668,-8.30219814,0.453886152,-3.924155994,8.756084292,0.879331431,1.137227631,12.9672795,2.999784736,1.744181923,1.870282058,13.45810804,14.3893593,-2584.780474,-2584.477943,-2584.743022,8.232292053,-1.019121353,4.625706703,3.60658535,1.405996826,0.711239159,33.2
00006129_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)c(Cl)c1,-43.1490593,-82.75698853,-0.31654,0.01798,-8.613496556,0.489260972,-4.062117792,9.102757528,0.906362765,1.103310991,12.85607904,2.68848632,1.733125068,2.538496552,13.44705118,15.0575738,-2509.562283,-2509.256363,-2509.553896,8.324511488,-0.228222012,4.27636675,4.048144738,1.916051263,0.521906704,45
00006130_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)c(Cl)c1,-36.78114319,-104.5059662,-0.31755,0.01776,-8.64098007,0.483274464,-4.078852803,9.124254534,0.911693121,1.096860311,12.83492957,2.661002806,1.713315181,2.635226074,13.4272413,15.15430332,-2470.247679,-2469.940743,-2470.209368,8.35215827,-1.042495945,4.697327108,3.654831162,1.421850184,0.703308978,30.5
00006131_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)c(Cl)c1,-43.88898849,-114.4332352,-0.31309,0.01662,-8.519617226,0.452253468,-4.033681879,8.971870694,0.906755684,1.102832899,12.85451154,2.78236565,1.709467232,2.023005629,13.42339335,14.54208288,-2929.847376,-2929.544753,-2929.840538,8.234795502,-0.186071553,4.210433528,4.024361974,1.923256738,0.519951383,46.4
00006132_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)c(Cl)c1,-7.251169682,136.2727814,-0.32326,0.01528,-8.796357164,0.415790192,-4.190283486,9.212147356,0.953006667,1.049310603,12.67903117,2.505625712,1.646757946,1.74836142,13.36068406,14.26743867,-2663.122863,-2662.786202,-2663.116518,9.161017135,-0.172656333,4.666836734,4.494180401,2.163955869,0.462116633,42.4
00006133_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)c(Cl)c1,51.8299408,-43.6059227,-0.3159,0.01701,-8.59608126,0.462865914,-4.066607673,9.058947174,0.912760481,1.095577668,12.83072425,2.705901616,1.624391768,2.072937725,13.33831788,14.59201497,-2774.016051,-2773.698279,-2774.007982,8.647021001,-0.219568787,4.433294894,4.213726107,2.002515976,0.499371796,30.3
00006134_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)c(Cl)c1,56.3412056,-44.43704987,-0.32111,0.01398,-8.737852654,0.380415372,-4.178718641,9.118268026,0.957511308,1.044374089,12.66284612,2.564130222,1.616385623,2.253710549,13.33031174,14.7727878,-2698.799607,-2698.485319,-2698.794665,8.552216483,-0.134478739,4.343347611,4.208868872,2.039276932,0.490369888,45.5
00006135_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)c(Cl)c1,54.53141022,-83.61701202,-0.32645,0.01466,-8.88316153,0.398919124,-4.242121203,9.282080654,0.969372761,1.031594904,12.62094777,2.418821346,1.584486874,2.402601589,13.29841299,14.92167883,-2659.481016,-2659.16357,-2659.475376,8.638150084,-0.153472296,4.39581119,4.242338894,2.047112412,0.488492959,30.6
00006136_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c(Cl)c1,-122.6816406,-40.61062241,-0.30509,0.02006,-8.301926026,0.545860684,-3.878032671,8.84778671,0.849881326,1.176634866,13.09648166,3.00005685,1.784361183,2.25413575,13.4982873,14.773213,-2701.292056,-2700.998981,-2701.282073,7.974981055,-0.271651406,4.123316231,3.851664824,1.798955148,0.555878228,53.1
00006137_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)c(Cl)c1,-25.36367035,68.50371552,-0.31578,0.01924,-8.592815892,0.523547336,-4.034634278,9.116363228,0.892805242,1.120065108,12.91100976,2.709166984,1.737452422,2.650890596,13.45137854,15.16996784,-2434.566577,-2434.262015,-2434.524906,8.287558407,-1.133926249,4.710742328,3.576816079,1.357919025,0.736420936,34.3
00006138_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)c(Cl)c1,-23.51102066,-101.7716217,-0.3043,0.01606,-8.28042902,0.437015084,-3.921706968,8.717444104,0.882126995,1.133623623,12.95546326,3.021553856,1.717216506,1.85502616,13.43114262,14.37410341,-2545.461457,-2545.159476,-2545.423479,8.217325783,-1.033434549,4.625380166,3.591945617,1.394704095,0.716997967,33.7
00006139_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)c(Cl)c1,-35.98406601,-104.2495575,-0.31849,0.01891,-8.666558786,0.514567574,-4.075995606,9.18112636,0.904776796,1.105244967,12.86241985,2.63542409,1.715594208,2.606225987,13.42952032,15.12530323,-2470.246424,-2469.937945,-2470.207133,8.394145461,-1.069163117,4.731654289,3.662491172,1.417457908,0.705488321,29.8
00006140_LB-C,Clc1cc(Cl)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)c(Cl)c1,-17.30215454,-109.833519,-0.31863,0.01789,-8.670368382,0.486811946,-4.091778218,9.157180328,0.914181461,1.093874731,12.82514093,2.631614494,1.682439921,2.593126313,13.39636604,15.11220356,-2430.927181,-2430.618576,-2430.918946,8.397574097,-0.224085879,4.310829988,4.086744109,1.937153339,0.516221395,30.4
00006141_LB-C,Clc1cc(Cl)c(N2[C]N3C=CC=CC3=N2)c(Cl)c1,53.34121704,-133.0356598,-0.30754,-0.00007,-8.368593956,-0.001904798,-4.185249377,8.366689158,1.046788761,0.955302576,12.37081265,2.93338892,1.452773074,1.719428921,13.16669919,14.23850617,-2005.706187,-2005.401701,-2005.709103,8.28549034,0.079348442,4.103070949,4.182419391,2.131651168,0.469119908,29.3
00006142_LB-C,Clc1cc(Cl)c(N2[C]N3CCCC3=N2)c(Cl)c1,102.2490082,-126.3864212,-0.31792,0.01994,-8.651048288,0.542595316,-4.054226486,9.193643604,0.893919381,1.118669112,12.90643279,2.650934588,1.459327026,2.639163982,13.17325314,15.15824123,-1968.824061,-1968.510563,-1968.80835,8.530719477,-0.427518305,4.479118891,4.051600586,1.832443803,0.545719328,28.3
00006143_LB-C,Clc1cc(Cl)c(N2[C]N3CCOC3=N2)c(Cl)c1,69.934021,-150.8120728,-0.32487,0.01755,-8.840167518,0.47756007,-4.181303724,9.317727588,0.93817407,1.065900276,12.73342275,2.461815358,1.432032702,1.529553806,13.14595882,14.04863105,-2004.716673,-2004.383117,-2004.701761,9.076525738,-0.405776397,4.741151068,4.335374671,1.982163537,0.504499241,28.2
00006144_LB-C,Clc1cc(Cl)c(N2[C]N3CCOCC3=N2)c(Cl)c1,104.0593491,-125.8728714,-0.32313,0.01687,-8.792819682,0.459056318,-4.166881682,9.251876,0.938344988,1.065706124,12.73278619,2.509163194,1.477675086,2.502064818,13.1916012,15.02114206,-2044.042515,-2043.723994,-2044.030072,8.667402339,-0.33859145,4.502996895,4.164405445,1.925636761,0.51930874,29.2
00006145_LB-C,Clc1cc(Cl)c(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)c(Cl)c1,55.66450119,-42.66875458,-0.3174,0.0196,-8.63689836,0.53334344,-4.05177746,9.1702418,0.895118196,1.1171709,12.90152069,2.665084516,1.619245359,2.653212754,13.33317147,15.17229,-2239.193325,-2238.882913,-2239.153522,8.446745097,-1.083095354,4.764920226,3.681824871,1.42246184,0.703006557,28.3
00006146_LB-C,Clc1cc(Cl)c(N2[C]N3CC[C@@H](Cl)C3=N2)c(Cl)c1,102.3683243,-127.5861359,-0.32678,0.01556,-8.892141292,0.423409384,-4.234365954,9.315550676,0.962361521,1.03911054,12.64558884,2.409841584,1.452392108,2.404491369,13.16631822,14.92356862,-2428.428453,-2428.107087,-2428.420759,8.744818772,-0.209364512,4.477091642,4.26772713,2.034076619,0.491623566,28.4
00006147_LB-C,Clc1cc(Cl)c(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)c(Cl)c1,54.83577728,-82.28990173,-0.31932,0.01899,-8.689144248,0.516744486,-4.086199881,9.205888734,0.906866787,1.102697788,12.85406857,2.612838628,1.589043957,2.612242205,13.30297007,15.13131945,-2199.874144,-2199.562416,-2199.834856,8.482555299,-1.069081483,4.775818391,3.706736908,1.438486284,0.695175207,28.3
00006148_LB-C,Clc1cc(Cl)c(N2[C]OC(Cc3ccccc3)=N2)c(Cl)c1,63.04324722,-109.8206253,-0.33409,0.00769,-9.091056626,0.209255666,-4.44090048,9.300312292,1.060265314,0.943160157,12.33100202,2.21092625,1.529577494,1.632488714,13.24350361,14.15156596,-2142.312513,-2141.979479,-2142.312349,9.062321388,-0.00446267,4.533392029,4.528929359,2.262235541,0.442040619,26.7
00006149_LB-C,Clc1cc(Cl)c(N2[C]OC(c3ccccc3)=N2)c(Cl)c1,64.27703094,-123.041832,-0.33032,-0.00188,-8.988469648,-0.051157432,-4.51981354,8.937312216,1.142889156,0.87497549,12.10744901,2.313513228,1.497450406,2.3996568,13.21137652,14.91873405,-2102.998126,-2102.662065,-2103.004507,9.144690295,0.173635943,4.485527176,4.659163119,2.419760278,0.413264078,26.7
00006150_LB-C,Clc1cc(Cl)c(N2[C]OC=N2)c(Cl)c1,40.53852844,-187.674057,-0.3488,0.00415,-9.49133632,0.11292731,-4.689204505,9.60426363,1.144733201,0.873565997,12.10282779,1.810646556,1.347022587,1.408907125,13.0609487,13.92798437,-1871.936391,-1871.585814,-1871.933004,9.539690978,-0.092165012,4.815927995,4.723762983,2.316680891,0.431652026,26.6
00006151_LB-C,Clc1cc(Cl)c(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)c(Cl)c1,-44.0364151,-50.53672409,-0.31012,0.01413,-8.438799368,0.384497082,-4.027151143,8.82329645,0.919041223,1.088090474,12.80617643,2.863183508,1.680412703,2.867578255,13.39433882,15.3866555,-2719.633497,-2719.338271,-2719.599948,8.033512776,-0.912915259,4.473214017,3.560298759,1.416847842,0.70579209,30.5
00006152_LB-C,Clc1cc(Cl)c(N2[C]SC(c3ccccc3)=C2c2ccccc2)c(Cl)c1,-21.73563194,-71.97078705,-0.30085,0.0055,-8.18654969,0.1496627,-4.018443495,8.33621239,0.96853867,1.032483298,12.62386049,3.115433186,1.617209994,2.976883085,13.33113611,15.49596033,-2640.996914,-2640.702069,-2640.998071,8.023145233,0.03148359,3.995830822,4.027314411,2.029523032,0.492726608,30.7
00006153_LB-C,Clc1cc(Cl)c(N2[C]SC=C2)c(Cl)c1,43.33169556,-171.5500031,-0.31994,0.00947,-8.706015316,0.257691958,-4.224161679,8.963707274,0.995321542,1.004700449,12.53277052,2.59596756,1.348362803,2.594911936,13.06228892,15.11398918,-2178.883628,-2178.570448,-2178.879673,8.522066252,-0.107621087,4.31484367,4.207222582,2.051142894,0.487533074,29.8
00006154_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)C(Cc3ccccc3)=C2Cc2ccccc2)c1,-108.7501068,-45.6358223,-0.30871,0.01666,-8.400431294,0.453341924,-3.973544685,8.853773218,0.891656979,1.121507512,12.91573889,2.901551582,1.765412235,1.895281791,13.47933835,14.41435904,-3067.464765,-3067.171727,-3067.45505,7.973974233,-0.264358751,4.119166492,3.854807741,1.803707467,0.554413628,32.6
00006155_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)C(Cc3ccccc3)=N2)c1,9.474309921,-86.95220184,-0.32263,0.00523,-8.779213982,0.142315622,-4.31844918,8.921529604,1.045168494,0.956783529,12.37566816,2.522768894,1.653727179,1.750132846,13.36765329,14.26921009,-2813.125092,-2812.811353,-2813.127859,8.537277425,0.075293944,4.23099174,4.306285684,2.191459773,0.456316841,35.4
00006156_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)C(c3ccccc3)=C2c2ccccc2)c1,-28.85500526,-139.6509247,-0.29883,0.00728,-8.131582662,0.198098992,-3.966741835,8.329681654,0.944516336,1.058742938,12.70995641,3.170400214,1.719531663,1.836201771,13.43345778,14.35527902,-2988.830137,-2988.545351,-2988.832531,7.74942576,0.065144092,3.842140834,3.907284926,1.986766773,0.503330342,35.2
00006157_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)C(c3ccccc3)=N2)c1,13.71686172,-88.47392273,-0.31806,-0.00182,-8.654857884,-0.049524748,-4.352191316,8.605333136,1.100571527,0.908618818,12.21775339,2.647124992,1.624533467,1.716619513,13.33845958,14.23569676,-2773.811138,-2773.501394,-2773.821149,8.428567882,0.272413325,4.078077278,4.350490603,2.320550495,0.43093223,35.4
00006158_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)C=C2)c1,47.61172485,-122.2590179,-0.32497,0.00699,-8.842888658,0.190207686,-4.326340486,9.033096344,1.036035778,0.965217632,12.40332055,2.459094218,1.520538142,2.24878084,13.23446426,14.76785809,-2526.717398,-2526.403181,-2526.716329,8.550284474,-0.029088987,4.28968673,4.260597744,2.115853007,0.472622624,36.9
00006159_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)CC2)c1,60.24509048,-107.0309982,-0.3004,0.0048,-8.17430456,0.13061472,-4.02184492,8.30491928,0.973834664,1.026868355,12.60545111,3.127678316,1.5498042,1.802997236,13.26373032,14.32207448,-2527.93585,-2527.643876,-2527.939343,7.945021304,0.09504942,3.924985942,4.020035362,2.058693273,0.485745017,39.4
00006160_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)N=C2)c1,48.68562317,-129.4477386,-0.3297,-0.00027,-8.97159858,-0.007347078,-4.489472829,8.964251502,1.124207988,0.889515117,12.15511922,2.330384296,1.513658568,1.625453072,13.22758468,14.14453032,-2542.753372,-2542.430142,-2542.759804,8.795540822,0.175023725,4.310258549,4.485282273,2.333706534,0.428502893,36.2
00006161_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)N=N2)c1,49.33416748,-130.6949768,-0.33931,-0.01025,-9.233100134,-0.27891685,-4.756008492,8.954183284,1.263075373,0.79171839,11.83447891,2.068882742,1.515536285,1.573107005,13.2294624,14.09218425,-2558.764226,-2558.427696,-2558.778701,9.157452442,0.393885015,4.381783713,4.775668728,2.602480325,0.384248822,35.9
00006162_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)c1,-110.9298248,-28.11211014,-0.29346,0.00941,-7.985457444,0.256059274,-3.864699085,8.241516718,0.906137761,1.103584954,12.85697726,3.316525432,1.784981534,1.942282324,13.49890765,14.46135957,-3068.681062,-3068.400326,-3068.682846,7.63921959,0.048545138,3.795337226,3.843882364,1.946524215,0.513736224,39.3
00006163_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)[C@@H](Cl)[C@@H]2Cl)c1,47.06487656,-123.6143188,-0.31923,-0.01002,-8.686695222,-0.272658228,-4.479676725,8.414036994,1.192501505,0.838573365,11.98809953,2.615287654,1.574817589,1.689130967,13.2887437,14.20820821,-3447.152281,-3446.841296,-3447.173556,8.462337229,0.578922535,3.941707347,4.520629882,2.592289677,0.385759357,39.4
00006164_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c1,-81.05050659,-100.8108215,-0.29805,0.00455,-8.11035777,0.12381187,-3.99327295,8.23416964,0.968296109,1.032741937,12.62470848,3.191625106,1.742672769,1.917761682,13.45659888,14.43683893,-2990.044662,-2989.760008,-2990.05154,7.745833856,0.187160009,3.779336923,3.966496932,2.081462732,0.480431374,40.4
00006165_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)[C@@H]3CCCC[C@H]32)c1,29.13910484,25.67557716,-0.30401,0.01423,-8.272537714,0.387218222,-3.942659746,8.659755936,0.897517551,1.11418434,12.89172884,3.029445162,1.649032948,1.847372449,13.36295906,14.36644969,-2683.990327,-2683.697135,-2683.984246,7.978164789,-0.165472523,4.071818656,3.906346133,1.873799081,0.533675147,37.3
00006166_LB-C,Clc1cc(Cl)cc(N2[C]N(c3cc(Cl)cc(Cl)c3)c3ccccc32)c1,14.06364346,-88.15209961,-0.31893,0.01162,-8.678531802,0.316196468,-4.181167667,8.99472827,0.971800511,1.029017775,12.61249829,2.623451074,1.589650906,1.774153593,13.30357702,14.29323084,-2680.365453,-2680.053167,-2680.362021,8.49773926,-0.093389525,4.295564393,4.202174868,2.055407859,0.486521444,35.8
00006167_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)c1,-4.804929256,-70.18991852,-0.31128,0.0214,-8.470364592,0.58232396,-3.944020316,9.052688552,0.859153398,1.163936502,13.05484829,2.831618284,1.614750493,1.799752406,13.32867661,14.31882965,-1837.572085,-1837.26917,-1837.558196,8.242741231,-0.377939135,4.310340183,3.932401048,1.793800181,0.557475693,37.6
00006168_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c1,-82.00310516,-94.50491333,-0.30355,0.02583,-8.26002047,0.702870462,-3.778575004,8.962890932,0.796485708,1.255515309,13.35510228,3.041962406,1.733088323,1.865760668,13.44701444,14.38483791,-2107.943256,-2107.652775,-2107.926906,7.904394683,-0.44490639,4.174650537,3.729744147,1.666126455,0.600194539,30.8
00006169_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c1,-33.16927338,-144.2922821,-0.29695,0.01799,-8.08042523,0.489533086,-3.795446072,8.569958316,0.840459799,1.189824905,13.13972706,3.221557646,1.706521301,1.850910919,13.42044742,14.36998817,-2068.628692,-2068.343893,-2068.618176,7.749779509,-0.286155082,4.017967295,3.731812213,1.733018386,0.577027923,36.9
00006170_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)c1,-77.69734955,-123.7690506,-0.31391,0.01971,-8.541930574,0.536336694,-4.00279694,9.078267268,0.882458231,1.133198111,12.95406816,2.760052302,1.707081325,2.41508624,13.42100744,14.93416349,-2010.647797,-2010.34068,-2010.614716,8.357083534,-0.900180323,4.628631929,3.728451605,1.501669563,0.665925464,46.8
00006171_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)c1,-6.951533318,140.4822693,-0.31337,0.02174,-8.527236418,0.591575836,-3.967830291,9.118812254,0.863252624,1.158409453,13.03672708,2.774746458,1.646963883,2.665438498,13.36089,15.18451574,-1743.927638,-1743.618127,-1743.913248,8.422227625,-0.391572046,4.406899836,4.01532779,1.829274304,0.54666487,41.1
00006172_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)c1,47.45379639,-43.48084641,-0.30924,0.0171,-8.414853336,0.46531494,-3.974769198,8.880168276,0.889554662,1.124158012,12.92442892,2.88712954,1.628044314,1.716561515,13.34197043,14.23563876,-1854.813945,-1854.497943,-1854.804274,8.598856823,-0.263161449,4.431009136,4.167847687,1.960157811,0.510163005,34.6
00006173_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)c1,54.73337555,-31.27635384,-0.31402,0.0203,-8.544923828,0.55239142,-3.996266204,9.097315248,0.877739374,1.139290352,12.97404243,2.757059048,1.617043319,1.767571357,13.33096943,14.2866486,-1779.598414,-1779.276301,-1779.585226,8.765145688,-0.358863943,4.562004816,4.203140872,1.936253238,0.51646137,31.7
00006174_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)c1,53.44190598,-78.86856079,-0.31528,0.01923,-8.579210192,0.523275222,-4.027967485,9.102485414,0.891213846,1.122065153,12.91756719,2.722772684,1.584521342,1.72960417,13.29844746,14.24868142,-1740.278457,-1739.970824,-1740.266279,8.371124616,-0.331380429,4.351252523,4.019872093,1.856864381,0.538542292,32.1
00006175_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)c1,-51.86070251,-124.0243225,-0.30719,0.01918,-8.359069966,0.521914652,-3.918577657,8.880984618,0.864501602,1.156735856,13.03123996,2.94291291,1.718337059,1.848370682,13.43226317,14.36744793,-2085.859037,-2085.550409,-2085.847964,8.398199959,-0.301311832,4.349755896,4.048444064,1.884002198,0.530784943,62.6
00006176_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)c1,-1.232932448,148.1663818,-0.31824,0.01853,-8.659755936,0.504227242,-4.077764347,9.163983178,0.907256252,1.102224424,12.85251657,2.64222694,1.658311334,1.785161495,13.37223745,14.30423874,-1819.134829,-1818.809856,-1819.123832,8.842970292,-0.299243766,4.571107029,4.271863263,1.996104622,0.500975745,38.1
00006177_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)c1,38.7027092,-39.59913635,-0.30755,0.01305,-8.36886607,0.35510877,-4.00687865,8.72397484,0.920169809,1.086755934,12.80180096,2.933116806,1.63931997,1.788315153,13.35324608,14.3073924,-1930.03314,-1929.727277,-1930.027818,8.322960438,-0.144819071,4.233889755,4.089070684,1.974602555,0.506431027,41.3
00006179_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)c1,57.70477676,-78.74866486,-0.31902,0.01761,-8.680980828,0.479192754,-4.100894037,9.160173582,0.917959237,1.089372992,12.81038135,2.621002048,1.597119454,1.726564144,13.31104557,14.24564139,-1815.495298,-1815.183634,-1815.485005,8.48081377,-0.28008694,4.380450355,4.100363415,1.919092647,0.521079585,39.7
00006180_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)c1,2.985105276,-72.42798615,-0.31946,0.01685,-8.692953844,0.45851209,-4.117220877,9.151465934,0.926163517,1.079722945,12.77874231,2.609029032,1.608488736,1.743565566,13.32241485,14.26264281,-1853.612462,-1853.286873,-1853.603277,8.859732515,-0.249936709,4.554834612,4.304897903,2.034337965,0.491560408,36.8
00006181_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)c1,10.15874767,-35.15689468,-0.31321,0.02008,-8.522882594,0.546404912,-3.988238841,9.069287506,0.876918338,1.14035704,12.97753971,2.779100282,1.626688024,1.765567912,13.34061414,14.28464516,-1817.713035,-1817.407858,-1817.700154,8.304293418,-0.350510043,4.327401731,3.976891687,1.827386094,0.547229731,35.8
00006182_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)c1,-13.64606476,-123.7465286,-0.31009,0.02006,-8.437983026,0.545860684,-3.946061171,8.98384371,0.86663344,1.153890392,13.02191071,2.86399985,1.694326591,1.803552105,13.40825271,14.32262935,-2046.542191,-2046.240295,-2046.531147,8.215012814,-0.300522702,4.257767758,3.957245056,1.838966957,0.543783561,33.2
00006183_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)c1,-9.541543007,126.6472168,-0.3097,0.02197,-8.42737058,0.597834458,-3.914768061,9.025205038,0.84903384,1.177809356,13.1003324,2.874612296,1.627047975,1.757930911,13.34097409,14.27700816,-1779.812406,-1779.509355,-1779.797988,8.246441981,-0.392333965,4.319387973,3.927054008,1.785178048,0.560168215,36.4
00006184_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)c1,64.92472839,-66.65795898,-0.31331,0.0174,-8.525603734,0.47347836,-4.026062687,8.999082094,0.900601894,1.110368528,12.87921816,2.776379142,1.609136283,1.733198721,13.3230624,14.25227597,-1890.706975,-1890.399143,-1890.697133,8.376539685,-0.267814599,4.322177142,4.054362543,1.901571256,0.525880898,33.2
00006185_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)c1,57.72362137,-78.6902771,-0.31053,0.01977,-8.449956042,0.537969378,-3.955993332,8.98792542,0.87060598,1.148625236,13.00464816,2.852026834,1.596248055,1.733146771,13.31017417,14.25222402,-1815.492155,-1815.188298,-1815.479121,8.26837437,-0.354673388,4.311523879,3.956850491,1.815676574,0.550758882,31.4
00006186_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)c1,59.69315338,-93.51696014,-0.31109,0.01965,-8.465194426,0.53470401,-3.965245208,8.999898436,0.873519278,1.144794426,12.99208831,2.83678845,1.562022415,1.707347405,13.27594853,14.22642465,-1776.171554,-1775.867264,-1776.158636,8.280156906,-0.351516865,4.315836886,3.96432002,1.820716774,0.549234243,34.3
00006187_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-138.5270386,-27.51760483,-0.3095,0.02118,-8.4219283,0.576337452,-3.922795424,8.998265752,0.855071653,1.169492635,13.07306485,2.880054576,1.807657873,2.230257246,13.52158399,14.74933449,-2281.013067,-2280.716173,-2281.000682,8.078901392,-0.337013189,4.20795729,3.870944101,1.780461065,0.561652271,55.4
00006188_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)c1,-33.53382111,72.04951477,-0.31237,0.02191,-8.500025018,0.596201774,-3.951911622,9.096226792,0.858466143,1.164868303,13.05790333,2.801957858,1.757965877,1.865030925,13.47189199,14.38410817,-2014.287104,-2013.983826,-2014.273654,8.252618969,-0.36599333,4.30930615,3.94331282,1.80420182,0.554261718,36
00006189_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)c1,-41.48422241,-80.49664307,-0.30834,0.01686,-8.390363076,0.458784204,-3.965789436,8.84914728,0.888644146,1.125309838,12.92820535,2.9116198,1.743570152,1.861198387,13.45749627,14.38027563,-2125.183086,-2124.874835,-2125.174619,8.387941261,-0.230398924,4.309170093,4.078771169,1.930345506,0.518041976,33.4
00006190_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)c1,-43.57055283,-82.88067627,-0.31236,0.02,-8.499752904,0.544228,-3.977762452,9.043980904,0.874758267,1.143172963,12.98677211,2.802229972,1.735327231,2.273832346,13.44925335,14.79290959,-2049.96434,-2049.661583,-2049.952759,8.23844183,-0.315135223,4.276788527,3.961653303,1.834869412,0.544997913,51.5
00006191_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)c1,-35.70608521,-103.4024887,-0.3143,0.01963,-8.55254302,0.534159782,-4.009191619,9.086702802,0.884458191,1.130635694,12.94566691,2.749439856,1.710609157,1.834585802,13.42453527,14.35366305,-2010.64679,-2010.325625,-2010.635678,8.739349281,-0.302373077,4.520861179,4.218488102,1.968169466,0.50808633,31.9
00006192_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-45.39352036,-115.2646942,-0.31709,0.014,-8.628462826,0.3809596,-4.123751613,9.009422426,0.943752361,1.059599999,12.7127664,2.67352005,1.711649998,1.96032064,13.42557611,14.47939789,-2470.249147,-2469.942353,-2470.243145,8.348294252,-0.163322823,4.255808537,4.092485714,1.967715321,0.508203595,48.6
00006193_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)c1,-6.569097519,138.1786346,-0.31983,0.00806,-8.703022062,0.219323884,-4.241849089,8.922345946,1.008326947,0.991741819,12.49028383,2.598960814,1.649388299,1.765795256,13.36331441,14.2848725,-2203.524291,-2203.212336,-2203.522842,8.488732287,-0.039429319,4.264080803,4.224651484,2.092793381,0.477830257,35.7
00006194_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)c1,49.8196106,-44.81255722,-0.31394,0.00693,-8.542746916,0.188575002,-4.177085957,8.731321918,0.999164116,1.000836583,12.52010229,2.75923596,1.630905443,1.756502351,13.34483156,14.2755796,-2314.417585,-2314.101246,-2314.417838,8.608027065,0.006884484,4.30057129,4.307455774,2.15717564,0.463569114,34.4
00006195_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)c1,56.31911469,-43.65337753,-0.31861,0.00744,-8.669824154,0.202452816,-4.233685669,8.87227697,1.010118057,0.989983293,12.48451825,2.632158722,1.619016257,1.741247268,13.33294237,14.26032451,-2239.201442,-2238.888897,-2239.200595,8.504787013,-0.023048056,4.263917534,4.240869479,2.108973003,0.474164439,52
00006196_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)c1,54.2122612,-82.07937622,-0.32087,0.00703,-8.731321918,0.191296142,-4.270012888,8.92261806,1.02172983,0.978732313,12.44763033,2.570660958,1.586578536,1.715656661,13.30050465,14.23473391,-2199.883798,-2199.570794,-2199.883511,8.517277046,-0.007809672,4.262543359,4.254733687,2.123469162,0.470927489,36.5
00006197_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-122.1205292,-41.00112152,-0.31182,0.02178,-8.485058748,0.592664292,-3.946197228,9.07772304,0.857730099,1.165867913,13.06118069,2.816924128,1.786977999,2.281351487,13.50090411,14.80042873,-2241.694808,-2241.394723,-2241.682393,8.165732969,-0.337829531,4.25178125,3.913951719,1.801482386,0.555098406,46.5
00006198_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)c1,-25.9075985,67.96191406,-0.31362,0.02073,-8.534039268,0.564092322,-3.984973473,9.09813159,0.872707403,1.145859422,12.99558005,2.767943608,1.736130915,1.844014439,13.45005703,14.36309168,-1974.97815,-1974.673632,-1974.942623,8.286361105,-0.966739408,4.626550256,3.659810849,1.447538091,0.690828108,35.7
00006199_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)c1,-24.27309227,-101.6937714,-0.31122,0.01729,-8.468731908,0.470485106,-3.999123401,8.939217014,0.894540761,1.117892045,12.90388507,2.833250968,1.719773962,1.849584334,13.43370008,14.36866158,-2085.864322,-2085.540569,-2085.855841,8.809772384,-0.230779883,4.520276134,4.28949625,2.035249345,0.491340288,31.6
00006200_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)c1,-35.20487213,-103.625885,-0.31391,0.0197,-8.541930574,0.53606458,-4.002932997,9.077995154,0.882544676,1.133087114,12.95370424,2.760052302,1.710970181,1.823953563,13.4248963,14.34303081,-2010.648425,-2010.343336,-2010.637401,8.301898815,-0.299978474,4.300938644,4.000960171,1.860952179,0.537359321,31.5
00006201_LB-C,Clc1cc(Cl)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)c1,-17.77397919,-109.4718246,-0.31494,0.01966,-8.569958316,0.534976124,-4.017491096,9.10493444,0.886345465,1.128228258,12.9377738,2.73202456,1.684667697,2.637598,13.39859381,15.15667525,-1971.327688,-1971.016859,-1971.317042,8.458092251,-0.289692564,4.373892408,4.084199843,1.906847129,0.524425889,36.4
00006202_LB-C,Clc1cc(Cl)cc(N2[C]N3C=CC=CC3=N2)c1,54.04798126,-132.9653778,-0.31073,-0.01554,-8.455398322,-0.422865156,-4.439131739,8.032533166,1.226629893,0.815241831,11.91160381,2.846584554,1.461982413,1.600077815,13.17590853,14.11915506,-1546.108547,-1545.800426,-1546.126717,8.384403779,0.494431138,3.944986321,4.439417459,2.497908202,0.400334968,30.9
00006203_LB-C,Clc1cc(Cl)cc(N2[C]N3CCCC3=N2)c1,101.0998154,-123.0930328,-0.31448,0.02085,-8.557441072,0.56735769,-3.995041691,9.124798762,0.874559458,1.143432835,12.98762414,2.744541804,1.453189032,1.644149177,13.16711515,14.16322642,-1509.226571,-1508.917914,-1509.211341,8.39898909,-0.414429622,4.406709356,3.992279734,1.808412603,0.552971152,30
00006204_LB-C,Clc1cc(Cl)cc(N2[C]N3CCOC3=N2)c1,70.34549713,-151.1547699,-0.31197,0.02028,-8.489140458,0.551847192,-3.968646633,9.04098765,0.871041788,1.148050546,13.00276395,2.812842418,1.42341336,1.612607249,13.13733947,14.13168449,-1545.119402,-1544.812127,-1545.104734,8.361382935,-0.399136815,4.380259875,3.98112306,1.809178139,0.552737167,29.8
00006205_LB-C,Clc1cc(Cl)cc(N2[C]N3CCOCC3=N2)c1,103.8770752,-116.5751266,-0.31964,0.01726,-8.697851896,0.469668764,-4.114091566,9.16752066,0.923136693,1.083263191,12.79034951,2.60413098,1.470927615,1.635141194,13.18485373,14.15421844,-1584.44479,-1584.130874,-1584.433311,8.542093842,-0.312359661,4.427226752,4.114867091,1.912272866,0.522937923,30.9
00006206_LB-C,Clc1cc(Cl)cc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)c1,54.8323822,-31.26938057,-0.31409,0.0202,-8.546828626,0.54967028,-3.998579173,9.096498906,0.87883457,1.137870578,12.9693875,2.75515425,1.616621068,1.767332915,13.33054718,14.28641016,-1779.595689,-1779.273497,-1779.5824,8.767295389,-0.361612295,4.564453842,4.202841547,1.934938733,0.516812229,30
00006207_LB-C,Clc1cc(Cl)cc(N2[C]N3CC[C@@H](Cl)C3=N2)c1,102.0211945,-126.3642807,-0.32137,0.0105,-8.744927618,0.2857197,-4.229603959,9.030647318,0.990490993,1.009600297,12.54883536,2.557055258,1.458174691,1.621612693,13.17210081,14.14068994,-1968.830546,-1968.515385,-1968.825391,8.575972035,-0.140274767,4.358123401,4.217848634,2.041044443,0.489945235,30
00006208_LB-C,Clc1cc(Cl)cc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)c1,53.22322464,-79.3270874,-0.31439,0.02016,-8.554992046,0.548581824,-4.003205111,9.10357387,0.880184606,1.1361253,12.96366536,2.74699083,1.586497694,1.729728978,13.30042381,14.24880622,-1740.276424,-1739.969426,-1740.240373,8.353845377,-0.980998181,4.667421779,3.686423598,1.455805752,0.686904828,30
00006209_LB-C,Clc1cc(Cl)cc(N2[C]OC(Cc3ccccc3)=N2)c1,63.16663361,-109.3078537,-0.33006,0.0088,-8.981394684,0.23946032,-4.370967182,9.220855004,1.035986039,0.965263973,12.40347249,2.320588192,1.535683245,1.632464755,13.24960936,14.151542,-1682.713792,-1682.388201,-1682.710854,8.859786937,-0.079947093,4.469867015,4.389919922,2.155701373,0.463886145,28.3
00006210_LB-C,Clc1cc(Cl)cc(N2[C]OC(c3ccccc3)=N2)c1,64.80916595,-122.7196655,-0.32241,-0.01084,-8.773227474,-0.294971576,-4.534099525,8.478255898,1.212399033,0.824810952,11.94297752,2.528755402,1.505495905,1.591958078,13.21942202,14.11103532,-1643.399701,-1643.081373,-1643.415354,8.662150539,0.425940044,4.118105248,4.544045292,2.507020386,0.398879884,28.3
00006211_LB-C,Clc1cc(Cl)cc(N2[C]OC=N2)c1,42.28594589,-185.7485199,-0.33816,0.00332,-9.201807024,0.090341848,-4.555732588,9.292148872,1.116786854,0.895426013,12.17449892,2.100175852,1.338519603,1.462810372,13.05244572,13.98188762,-1412.337709,-1412.001539,-1412.337467,9.147656338,-0.006585159,4.577120748,4.57053559,2.281979952,0.438215944,28.3
00006212_LB-C,Clc1cc(Cl)cc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)c1,-44.4794426,-50.78194046,-0.31151,0.01869,-8.476623214,0.508581066,-3.984021074,8.98520428,0.88325337,1.132177962,12.95072346,2.825359662,1.678227334,2.796519462,13.39215345,15.31559671,-2260.028425,-2259.731551,-2260.018764,8.078357164,-0.262889335,4.17062325,3.907733914,1.830707718,0.546236841,27.7
00006213_LB-C,Clc1cc(Cl)cc(N2[C]SC(c3ccccc3)=C2c2ccccc2)c1,-22.44108391,-71.59268951,-0.30303,0.00558,-8.245870542,0.151839612,-4.047015465,8.397710154,0.975166675,1.025465724,12.60085239,3.056112334,1.618808756,1.739452722,13.33273487,14.25852997,-2181.391943,-2181.098618,-2181.394633,7.981783905,0.073198666,3.95429262,4.027491285,2.051022473,0.487561698,29.4
00006214_LB-C,Clc1cc(Cl)cc(N2[C]SC=C2)c1,45.26749802,-170.2568817,-0.3231,0.00911,-8.79200334,0.247895854,-4.272053743,9.039899194,1.009438424,0.990649827,12.48670358,2.509979536,1.343255776,2.44494497,13.05718189,14.96402222,-1719.281741,-1718.965451,-1719.277363,8.606693706,-0.119131509,4.362912608,4.243781098,2.063951267,0.484507564,30.1
00006215_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)C(Cc3ccccc3)=C2Cc2ccccc2)cc1,-109.4095535,-45.99924469,-0.30045,0.03206,-8.17566513,0.872397484,-3.651633823,9.048062614,0.736866562,1.357097814,13.6881548,3.126317746,1.756707032,1.876742963,13.47063315,14.39582021,-2148.24421,-2147.957213,-2148.214426,7.809590166,-0.810464338,4.310027252,3.499562914,1.420749786,0.703853705,31.5
00006216_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)C(Cc3ccccc3)=N2)cc1,8.044153214,-84.5921402,-0.30429,0.0178,-8.280156906,0.48436292,-3.897896993,8.764519826,0.866767448,1.153711993,13.0213258,3.02182597,1.644476999,1.750674789,13.35840311,14.26975203,-1893.906517,-1893.608126,-1893.895344,8.119636857,-0.304032972,4.211834915,3.907801943,1.812857855,0.551615228,34.4
00006217_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)cc1,-30.03574753,-139.3517303,-0.29208,0.01257,-7.947905712,0.342047298,-3.802929207,8.28995301,0.872276992,1.146424827,12.99743381,3.354077164,1.717167377,1.851669675,13.43109349,14.37074692,-2069.61092,-2069.332555,-2069.607725,7.574701361,-0.086940423,3.830820892,3.743880469,1.829456579,0.546610404,34.6
00006218_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)C(c3ccccc3)=N2)cc1,10.6509409,-86.59329224,-0.30216,0.00509,-8.222196624,0.138506026,-4.041845299,8.36070265,0.976982085,1.023560222,12.59460493,3.079786252,1.619103803,1.725139741,13.33302992,14.24421699,-1854.592593,-1854.296679,-1854.595282,8.05223422,0.073171455,3.989531383,4.062702837,2.06860816,0.48341683,34.4
00006219_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)C=C2)cc1,61.17986298,-109.7228928,-0.30877,0.02129,-8.402063978,0.579330706,-3.911366636,8.981394684,0.851693389,1.174131457,13.08827388,2.899918898,1.506197536,1.650804532,13.22012365,14.16988178,-1607.498429,-1607.192857,-1607.471083,8.315041921,-0.744122944,4.529582433,3.785459488,1.581790789,0.632194856,35.6
00006220_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)CC2)cc1,63.79045868,-101.1039886,-0.28166,0.01773,-7.664362924,0.482458122,-3.590952401,8.146821046,0.791409255,1.263568746,13.38150661,3.637619952,1.536842641,1.830966595,13.25076876,14.35004384,-1608.714865,-1608.439035,-1608.704272,7.505720462,-0.28825036,3.896985411,3.608735051,1.670902928,0.598478812,37.6
00006221_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)N=C2)cc1,55.09172058,-122.6698074,-0.30977,0.01266,-8.429275378,0.344496324,-4.042389527,8.773771702,0.931236511,1.073841058,12.75945772,2.872707498,1.499843248,1.623331643,13.21376936,14.14240889,-1623.535196,-1623.228587,-1623.527319,8.343260143,-0.214344198,4.27880217,4.064457972,1.930425614,0.518020478,34.9
00006222_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)N=N2)cc1,55.81180954,-130.2147522,-0.31898,0.0008,-8.679892372,0.02176912,-4.329061626,8.701661492,1.076850357,0.928634136,12.28337642,2.622090504,1.496618485,1.572149767,13.2105446,14.09122701,-1639.547183,-1639.228418,-1639.551388,8.674041921,0.114423937,4.279808992,4.394232929,2.255858038,0.443290306,34.6
00006223_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc1,-111.3118591,-27.39208031,-0.27707,0.02205,-7.539462598,0.60001137,-3.469725614,8.139473968,0.73954385,1.352184863,13.672047,3.762520278,1.776544085,1.967236532,13.4904702,14.48631378,-2149.458678,-2149.191946,-2149.425438,7.258151145,-0.904506936,4.08132904,3.176822104,1.236386307,0.808808698,37.4
00006224_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)[C@@H](Cl)[C@@H]2Cl)cc1,59.95426178,-107.6276245,-0.30084,-0.00081,-8.186277576,-0.022041234,-4.104159405,8.164236342,1.031579912,0.969386848,12.41698991,3.1157053,1.558219286,1.70601365,13.2721454,14.2250909,-2527.933206,-2527.637745,-2527.944482,8.039907455,0.306835746,3.866535855,4.173371601,2.252278419,0.443994842,37.4
00006225_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1,-80.42088318,-99.98794556,-0.2805,0.01528,-7.6327977,0.415790192,-3.608503754,8.048587892,0.808918255,1.236218857,13.29183615,3.669185176,1.735335733,1.938949574,13.44926185,14.45802682,-2070.823445,-2070.553552,-2070.818147,7.34416638,-0.144165997,3.744166189,3.600000192,1.730692593,0.577803363,38.3
00006227_LB-C,Clc1ccc(N2[C]N(c3ccc(Cl)cc3)c3ccccc32)cc1,13.16553402,-86.90683746,-0.30366,0.02151,-8.263013724,0.585317214,-3.838848255,8.848330938,0.832742131,1.200851936,13.17588073,3.038969152,1.583290795,1.72322183,13.29721691,14.24229908,-1761.146622,-1760.847895,-1761.132413,8.128779888,-0.386646783,4.257713335,3.871066553,1.759765756,0.568257449,35
00006228_LB-C,Clc1ccc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-12.6450882,-69.30602264,-0.29952,0.03233,-8.150358528,0.879744562,-3.635306983,9.03010309,0.731744518,1.366597188,13.71929983,3.151624348,1.607874445,1.760630608,13.32180056,14.27970785,-1377.959695,-1377.666386,-1377.932949,7.981348523,-0.727796104,4.354572313,3.626776209,1.510309707,0.662115853,32.4
00006229_LB-C,Clc1ccc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-77.90100098,-94.48745728,-0.29856,0.03565,-8.124235584,0.97008641,-3.577074587,9.094321994,0.703486341,1.421491708,13.89927923,3.177747292,1.727510699,1.903595121,13.44143681,14.42267237,-1648.334732,-1648.048657,-1648.306305,7.784501255,-0.773538468,4.279019861,3.505481394,1.435889549,0.696432397,35.8
00006230_LB-C,Clc1ccc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-35.35357285,-143.3634033,-0.293,0.0239,-7.9729402,0.65035246,-3.66129387,8.62329266,0.77725953,1.286571552,13.45692454,3.329042676,1.706082631,1.862673242,13.42000875,14.38175049,-1609.017052,-1608.736012,-1608.987289,7.647491856,-0.809892898,4.228692377,3.418799479,1.382009949,0.723583792,31.8
00006231_LB-C,Clc1ccc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc1,-48.77993774,-117.654808,-0.29659,0.03066,-8.070629126,0.834301524,-3.618163801,8.90493065,0.735048357,1.36045471,13.69916086,3.23135375,1.704533148,1.818633437,13.41845926,14.33771068,-1551.034323,-1550.743239,-1551.009412,7.920803158,-0.677863185,4.299333172,3.621469986,1.525241745,0.655633773,46
00006232_LB-C,Clc1ccc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc1,-5.667609215,142.3855133,-0.29792,0.03054,-8.106820288,0.831036156,-3.637892066,8.937856444,0.740348582,1.350715088,13.66722814,3.195162588,1.644014866,1.766918562,13.35794098,14.28599581,-1284.308041,-1284.014688,-1284.265669,7.982545824,-1.153001441,4.567773633,3.414772192,1.276406195,0.783449661,42.4
00006233_LB-C,Clc1ccc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc1,44.13003159,-35.24738312,-0.30132,0.02634,-8.199339048,0.716748276,-3.741295386,8.916087324,0.784945832,1.273973259,13.41561926,3.102643828,1.622869649,1.742839359,13.33679576,14.2619166,-1395.203532,-1394.906067,-1395.183508,8.094439101,-0.544881074,4.319660087,3.774779014,1.649314566,0.606312477,34.6
00006234_LB-C,Clc1ccc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc1,53.11262512,-28.07199478,-0.2981,0.0293,-8.11171834,0.79729402,-3.65721216,8.90901236,0.750655642,1.332168766,13.60642141,3.190264536,1.61036302,1.744124116,13.32428913,14.26320136,-1319.988298,-1319.694675,-1319.964648,7.989892902,-0.64354961,4.316721256,3.673171646,1.56278216,0.639884448,31
00006235_LB-C,Clc1ccc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc1,55.35429382,-72.54195404,-0.29921,0.02786,-8.141922994,0.758109604,-3.691906695,8.900032598,0.765737366,1.305930785,13.5203965,3.160059882,1.577435973,1.717177258,13.29136209,14.2362545,-1280.668407,-1280.373778,-1280.646016,8.017267571,-0.609290457,4.313279014,3.703988557,1.590382999,0.628779357,31.4
00006236_LB-C,Clc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-60.57514954,-126.4933929,-0.30403,0.02513,-8.273081942,0.683822482,-3.79462973,8.956904424,0.803805316,1.244082341,13.31761769,3.028900934,1.715857542,1.810469945,13.42978366,14.32954719,-1626.252411,-1625.954007,-1626.235059,8.119990606,-0.472172213,4.296081409,3.823909196,1.701816161,0.587607535,34.1
00006237_LB-C,Clc1ccc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc1,-2.646890163,148.4408264,-0.30289,0.02705,-8.242060946,0.73606837,-3.752996288,8.978129316,0.784405116,1.27485145,13.41849854,3.05992193,1.655636592,1.76304369,13.36956271,14.28212094,-1359.524682,-1359.226271,-1359.486353,8.120181085,-1.042985751,4.581583418,3.538597667,1.366522478,0.731784523,38.9
00006238_LB-C,Clc1ccc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc1,39.32289505,-38.93295288,-0.30602,0.0238,-8.327232628,0.64763132,-3.839800654,8.974863948,0.821409057,1.217420226,13.2302022,2.974750248,1.634035927,1.741058754,13.34796204,14.260136,-1470.422936,-1470.120422,-1470.405374,8.23182946,-0.477886607,4.354858033,3.876971426,1.725763197,0.579453776,32.4
00006239_LB-C,Clc1ccc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc1,40.80948257,-30.61567497,-0.3033,0.02673,-8.25321762,0.727360722,-3.762928449,8.980578342,0.788347363,1.268476368,13.39759693,3.048765256,1.622367188,1.739663917,13.3362933,14.25874116,-1395.205952,-1394.906942,-1395.185518,8.136480714,-0.556037748,4.346259231,3.790221483,1.652660153,0.605085079,35.1
00006240_LB-C,Clc1ccc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc1,57.18863678,-65.46075439,-0.3037,0.02568,-8.26410218,0.698788752,-3.782656714,8.962890932,0.798207405,1.252807221,13.34622343,3.037880696,1.590279125,1.714490093,13.30420524,14.23356734,-1355.885412,-1355.586049,-1355.865741,8.146086338,-0.535275449,4.340680894,3.805405444,1.668069014,0.599495579,33.2
00006241_LB-C,Clc1ccc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,3.863258839,-72.06924438,-0.30345,0.02608,-8.25729933,0.709673312,-3.773813009,8.966972642,0.794117769,1.259259065,13.36737671,3.044683546,1.601181589,1.722957356,13.3151077,14.2420346,-1394.002563,-1393.703681,-1393.982906,8.132997655,-0.53489449,4.333946072,3.799051582,1.665086815,0.600569286,36.1
00006242_LB-C,Clc1ccc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc1,10.73032284,-35.77122116,-0.29891,0.02937,-8.133759574,0.799198818,-3.667280378,8.932958392,0.752771074,1.328425114,13.59414732,3.168223302,1.624414911,1.749737054,13.33834103,14.2688143,-1358.101141,-1357.807242,-1358.059696,7.997403249,-1.127776473,4.562589861,3.434813388,1.292899797,0.773455145,33.8
00006243_LB-C,Clc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-13.08720016,-123.7103348,-0.29595,0.02875,-8.05321383,0.78232775,-3.63544304,8.83554158,0.747913751,1.337052565,13.62243363,3.248769046,1.689029119,1.797031322,13.40295523,14.31610857,-1586.932121,-1586.641786,-1586.910955,7.900421819,-0.575956492,4.238189156,3.662232663,1.582273418,0.632002022,32.5
00006244_LB-C,Clc1ccc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc1,-11.2109766,127.3993301,-0.29524,0.03129,-8.033893736,0.851444706,-3.591224515,8.885338442,0.725740139,1.377903668,13.75636971,3.26808914,1.622743116,1.74809896,13.33666923,14.26717621,-1320.201625,-1319.910579,-1320.158289,7.919769124,-1.17923323,4.549501177,3.370267947,1.248346312,0.801059762,40.3
00006245_LB-C,Clc1ccc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc1,64.76554108,-65.73272705,-0.29944,0.02678,-8.148181616,0.728721292,-3.709730162,8.876902908,0.775163253,1.290050832,13.46833185,3.15380126,1.602195474,1.722620026,13.31612159,14.24169727,-1431.097065,-1430.801375,-1431.076757,8.046138866,-0.552609111,4.299373989,3.746764877,1.632591987,0.612522913,32.5
00006246_LB-C,Clc1ccc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc1,56.80034637,-60.88303375,-0.29603,0.02947,-8.055390742,0.801919958,-3.626735392,8.8573107,0.742505826,1.346790778,13.65436173,3.246592134,1.589271571,1.721189936,13.30319769,14.24026718,-1355.883815,-1355.592293,-1355.861361,7.932721751,-0.611004776,4.271863263,3.660858488,1.568622875,0.63750186,32.2
00006247_LB-C,Clc1ccc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc1,61.32901764,-92.5594635,-0.29635,0.02655,-8.06409839,0.72246267,-3.67081786,8.78656106,0.766790538,1.304137115,13.51451571,3.237884486,1.554579715,1.696586374,13.26850583,14.21566362,-1316.561558,-1316.269363,-1316.53874,7.951035023,-0.620909725,4.285972374,3.665062649,1.567052124,0.638140867,33.5
00006248_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-138.9057465,-27.0325737,-0.29628,0.03078,-8.062193592,0.837566892,-3.61231335,8.899760484,0.733098816,1.36407259,13.71102258,3.239789284,1.80373419,1.896713913,13.5176603,14.41579116,-1821.404085,-1821.114893,-1821.380469,7.869319189,-0.642624422,4.255971806,3.613347383,1.533877562,0.651942518,46.7
00006249_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc1,-34.69865417,72.63698578,-0.29829,0.02793,-8.116888506,0.760014402,-3.678437052,8.876902908,0.762140765,1.312093574,13.54060207,3.18509437,1.754426397,1.852425989,13.46835251,14.37150324,-1554.677392,-1554.385375,-1554.65667,7.946191394,-0.563874631,4.255033012,3.691158382,1.601004053,0.624608038,45.4
00006250_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc1,-41.50204468,-78.94489288,-0.2979,0.02841,-8.10627606,0.773075874,-3.666600093,8.879351934,0.757034767,1.320943296,13.56961713,3.195706816,1.738660744,1.84111534,13.45258686,14.36019259,-1665.572679,-1665.280608,-1665.550824,7.947660809,-0.594705147,4.271182978,3.676477831,1.582288714,0.631995913,33.8
00006251_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc1,-48.84104538,-81.62504578,-0.29846,0.02845,-8.121514444,0.77416433,-3.673675057,8.895678774,0.758564285,1.318279834,13.5608846,3.180468432,1.731001719,1.83473129,13.44492783,14.35380854,-1590.35824,-1590.065982,-1590.337339,7.952749341,-0.568745471,4.260747406,3.692001935,1.5995877,0.625161096,31
00006252_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc1,-34.83145905,-101.4950943,-0.29802,0.03026,-8.109541428,0.823416964,-3.643062232,8.932958392,0.742861538,1.346145881,13.65224735,3.192441448,1.705128515,1.815497811,13.41905463,14.33457506,-1551.035789,-1550.743927,-1551.012995,7.941973627,-0.620256652,4.281115139,3.660858488,1.565232939,0.638882543,35.3
00006253_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-46.17107391,-116.0328827,-0.30261,0.02174,-8.234441754,0.591575836,-3.821432959,8.82601759,0.827289868,1.208766163,13.20182864,3.067541122,1.706614467,1.806949625,13.42054058,14.32602687,-2010.639228,-2010.342481,-2010.624395,8.074901316,-0.403626696,4.239264006,3.83563731,1.735220259,0.576295715,47.6
00006254_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)cc1,-6.322481155,139.8527985,-0.30316,0.02147,-8.249408024,0.584228758,-3.832589633,8.833636782,0.831409739,1.202776385,13.18219031,3.052574852,1.643014867,1.756611875,13.35694098,14.27568912,-1743.912158,-1743.613724,-1743.896776,8.120806948,-0.418565755,4.269686351,3.851120596,1.736793833,0.575773578,35.5
00006255_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc1,47.90700531,-46.41309738,-0.30489,0.01436,-8.296483746,0.390755704,-3.952864021,8.68723945,0.899315258,1.111957116,12.88442657,3.00549913,1.622516663,1.737542512,13.33644278,14.25661976,-1854.81047,-1854.51013,-1854.80176,8.172671876,-0.237011294,4.204841585,3.967830291,1.872089221,0.534162575,34.4
00006256_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc1,54.5769577,-31.65191078,-0.30443,0.01859,-8.283966502,0.505859926,-3.889053288,8.789826428,0.860354616,1.162311426,13.04952025,3.018016374,1.613303502,1.730265074,13.32722962,14.24934232,-1779.59279,-1779.293034,-1779.580211,8.156780418,-0.342292201,4.249536309,3.907244109,1.796261452,0.55671183,31
00006257_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc1,52.806427,-79.73769379,-0.30482,0.01385,-8.294578948,0.37687789,-3.958850529,8.671456838,0.903683072,1.10658264,12.8668056,3.007403928,1.579165504,1.705091634,13.29309162,14.22416888,-1740.274059,-1739.97402,-1740.266225,8.164481245,-0.213174108,4.188827676,3.975653568,1.886664064,0.530036067,35.6
00006258_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-121.2719727,-41.07703781,-0.29683,0.03079,-8.077159862,0.837839006,-3.619660428,8.914998868,0.734825759,1.360866829,13.70051204,3.224823014,1.782980763,1.879225839,13.49690688,14.39830308,-1782.084911,-1781.795201,-1782.061931,7.883414694,-0.625317972,4.254366333,3.629048361,1.547820636,0.646069691,46.9
00006259_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc1,-26.91970444,67.45011139,-0.29771,0.0303,-8.101105894,0.82450542,-3.638300237,8.925611314,0.741530644,1.348561935,13.66016872,3.200876982,1.73027878,1.836195928,13.4442049,14.35527317,-1515.365746,-1515.074156,-1515.34337,7.934572126,-0.608882286,4.271727206,3.66284492,1.570375665,0.636790306,39.9
00006260_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc1,-25.90195656,-100.9034805,-0.30135,0.02571,-8.20015539,0.699605094,-3.750275148,8.899760484,0.790165292,1.265557991,13.38802863,3.101827486,1.71574473,1.81473241,13.42967084,14.33380966,-1626.253883,-1625.957793,-1626.236187,8.057023426,-0.481532934,4.26927818,3.787745246,1.680262265,0.595145187,33.7
00006261_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc1,-33.92183304,-102.7243118,-0.29844,0.02847,-8.120970216,0.774708558,-3.673130829,8.895678774,0.758339551,1.318670507,13.56216547,3.18101266,1.706042945,1.815251782,13.41996906,14.33432903,-1551.038365,-1550.745865,-1551.017282,7.9593345,-0.573697946,4.266516223,3.692818277,1.598131369,0.625730787,30.8
00006262_LB-C,Clc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc1,-18.4043026,-108.7289124,-0.29956,0.02701,-8.151446984,0.734979914,-3.708233535,8.886426898,0.773707819,1.292477567,13.47628824,3.150535892,1.679673578,1.792290341,13.39359969,14.31136759,-1511.71869,-1511.425145,-1511.698905,7.987770413,-0.538377549,4.263073981,3.724696432,1.627154909,0.614569636,31.4
00006263_LB-C,Clc1ccc(N2[C]N3C=CC=CC3=N2)cc1,55.4138298,-132.5198059,-0.3019,-0.0101,-8.21512166,-0.27483514,-4.2449784,7.94028652,1.134709785,0.881282609,12.12812779,3.086861216,1.456597489,1.60084242,13.1705236,14.11991967,-1086.499038,-1086.199645,-1086.51143,8.14690268,0.337203669,3.904849506,4.242053175,2.30418805,0.433992356,30.2
00006264_LB-C,Clc1ccc(N2[C]N3CCCC3=N2)cc1,99.68235016,-119.5115128,-0.29826,0.03054,-8.116072164,0.831036156,-3.642518004,8.94710832,0.741465116,1.348681117,13.66055947,3.185910712,1.448138568,1.626991782,13.16206468,14.14606903,-1049.616497,-1049.321092,-1049.572907,8.038383617,-1.186144926,4.612264272,3.426119346,1.272508802,0.785849181,29.3
00006265_LB-C,Clc1ccc(N2[C]N3CCOC3=N2)cc1,71.47776031,-151.7993469,-0.29691,0.02995,-8.079336774,0.81498143,-3.632177672,8.894318204,0.741637208,1.348368163,13.65953341,3.222646102,1.415678023,1.597208802,13.12960414,14.11628605,-1085.509407,-1085.214683,-1085.465582,8.019852654,-1.192539605,4.606196129,3.413656524,1.26493212,0.790556256,29.1
00006266_LB-C,Clc1ccc(N2[C]N3CCOCC3=N2)cc1,103.1728745,-114.4452515,-0.3033,0.02692,-8.25321762,0.732530888,-3.760343366,8.985748508,0.786811595,1.270952292,13.4057146,3.048765256,1.466233024,1.622048545,13.18015914,14.14112579,-1124.834929,-1124.534363,-1124.79541,8.178821652,-1.075367317,4.627094485,3.551727168,1.363141159,0.73359974,30.1
00006267_LB-C,Clc1ccc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc1,53.0985527,-28.03728676,-0.29793,0.02831,-8.107092402,0.770354734,-3.668368834,8.877447136,0.75792791,1.319386695,13.5645136,3.194890474,1.610288058,1.74298983,13.32421417,14.26206708,-1319.984911,-1319.691521,-1319.961512,7.983552646,-0.636719549,4.310136097,3.673416549,1.565378544,0.638823116,29.3
00006268_LB-C,Clc1ccc(N2[C]N3CC[C@@H](Cl)C3=N2)cc1,101.0725708,-123.5383072,-0.30513,0.01319,-8.303014482,0.358918366,-3.972048058,8.661932848,0.910718546,1.098034079,12.83877794,2.998968394,1.447278618,1.608343027,13.16120473,14.12742027,-1509.222596,-1508.920704,-1509.213033,8.214903969,-0.260222618,4.237563294,3.977340675,1.866548975,0.535748064,29.2
00006269_LB-C,Clc1ccc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc1,55.33056641,-72.55211639,-0.2992,0.02923,-8.14165088,0.795389222,-3.673130829,8.937040102,0.754829895,1.324801795,13.58226776,3.160331996,1.577082867,1.716234366,13.29100898,14.23531161,-1280.666055,-1280.371444,-1280.643233,8.016777765,-0.621018571,4.318898168,3.697879597,1.583078946,0.631680437,29.3
00006270_LB-C,Clc1ccc(N2[C]OC(Cc3ccccc3)=N2)cc1,65.13633728,-106.6400681,-0.31455,0.01835,-8.55934587,0.49932919,-4.03000834,9.05867506,0.896431714,1.115533938,12.89615369,2.742637006,1.525764756,1.630074936,13.23969087,14.14915218,-1223.104635,-1222.79208,-1223.090789,8.505059127,-0.376769044,4.440914086,4.064145041,1.859670622,0.537729633,27.5
00006271_LB-C,Clc1ccc(N2[C]OC(c3ccccc3)=N2)cc1,65.83550262,-121.8313828,-0.31004,-0.00675,-8.436622456,-0.18367695,-4.310149703,8.252945506,1.125500614,0.888493518,12.15176976,2.86536042,1.498971935,1.594480257,13.21289805,14.1135575,-1183.790612,-1183.483238,-1183.801973,8.364076864,0.309148715,4.027464074,4.33661279,2.334745902,0.428312134,27.6
00006273_LB-C,Clc1ccc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc1,-43.10240173,-48.06941986,-0.30596,0.02528,-8.325599944,0.687904192,-3.818847876,9.013504136,0.808986099,1.236115183,13.29149624,2.976382932,1.674512208,2.825473261,13.38843832,15.34455051,-1800.413828,-1800.121259,-1800.395604,7.961212087,-0.495900554,4.22855632,3.732655767,1.647455776,0.606996567,28.6
00006274_LB-C,Clc1ccc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc1,-23.07073784,-70.96042633,-0.29934,0.00826,-8.145460476,0.224766164,-3.960347156,8.37022664,0.936913077,1.067334873,12.73812628,3.1565224,1.616792954,1.752947439,13.33071907,14.27202468,-1721.782596,-1721.492604,-1721.782353,7.891088309,-0.00661237,3.948850339,3.942237969,1.967818336,0.508176991,29.2
00006275_LB-C,Clc1ccc(N2[C]SC=C2)cc1,49.19565201,-169.6890564,-0.31627,0.01872,-8.606149478,0.509397408,-4.048376035,9.115546886,0.898977797,1.112374525,12.8857951,2.695833398,1.338456643,2.549679013,13.05238276,15.06875626,-1259.672699,-1259.361583,-1259.645375,8.465901922,-0.743524294,4.604713108,3.861188814,1.618860797,0.617718338,29.5
00006276_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(C2CCCCC2)[C]N1C1CCCCC1,35.48485947,147.8424988,-0.31723,0.03473,-8.632272422,0.945051922,-3.84361025,9.577324344,0.771266547,1.296568617,13.48970132,2.669710454,1.695781823,1.796528028,13.40970794,14.31560527,-1369.754572,-1369.422283,-1369.727406,9.042048895,-0.739224892,4.890636894,4.151412001,1.761960863,0.567549496,35.6
00006277_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(C2CCCCC2)[C]S1,-105.5342102,142.5242615,-0.3334,0.00412,-9.07228076,0.112110968,-4.480084896,9.184391728,1.092677734,0.915182921,12.23927472,2.229702116,1.532373222,1.610723051,13.24629934,14.1298003,-1477.892773,-1477.527517,-1477.891103,9.939127118,-0.045443038,4.992285078,4.94684204,2.450906327,0.40801233,34.1
00006278_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(Cc2ccccc2)[C]N1Cc1ccccc1,9.94489193,-60.3284111,-0.3286,0.02788,-8.94166604,0.758653832,-4.091506104,9.700319872,0.862879906,1.158909824,13.03836762,2.360316836,1.643413302,2.401402333,13.35733942,14.92047958,-1441.102447,-1440.783208,-1441.082293,8.686940125,-0.548418556,4.61767934,4.069260784,1.792987572,0.55772835,33
00006279_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(Cc2ccccc2)[C]S1,20.61240959,-143.2713013,-0.33762,0.00033,-9.187112868,0.008979762,-4.589066553,9.19609263,1.145026082,0.873342552,12.10209519,2.114870008,1.496330067,2.16307217,13.21025618,14.68214942,-1513.567833,-1513.236535,-1513.57039,9.015082397,0.06957955,4.472751424,4.542330974,2.306496463,0.433558003,26.9
00006280_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(Cc2ccccn2)[C]N1Cc1ccccn1,24.05599403,-96.98404694,-0.33185,0.01802,-9.03010309,0.490349428,-4.269876831,9.520452518,0.957509536,1.044376021,12.66285246,2.271879786,1.625000282,2.34849169,13.3389264,14.86756894,-1473.181782,-1472.858481,-1473.167805,8.797472831,-0.380333738,4.588903285,4.208569547,1.92987916,0.518167158,28.5
00006281_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(Cc2ccccn2)[C]S1,19.19090271,-145.2449036,-0.33188,0.00691,-9.030919432,0.188030774,-4.421444329,9.218950206,1.060270937,0.943155155,12.33098562,2.271063444,1.474383692,2.27371803,13.18830981,14.79279528,-1529.606672,-1529.28094,-1529.602201,8.863623745,-0.121662169,4.492642957,4.370980788,2.126306634,0.470299055,27
00006282_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,28.68499184,-108.2119217,-0.34193,0.00066,-9.304394002,0.017959524,-4.643217239,9.322353526,1.156331728,0.864803737,12.07409949,1.997588874,1.594881513,1.61709693,13.30880763,14.13617418,-4120.111089,-4119.764473,-4120.106589,9.431906622,-0.1224513,4.777178961,4.654727661,2.26770755,0.440973969,36.6
00006283_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2c(Cl)cc(Cl)cc2Cl)[C]S1,14.31169319,-149.5540924,-0.34371,-0.00585,-9.352830294,-0.15918669,-4.756008492,9.193643604,1.230176943,0.81289119,11.90389691,1.949152582,1.458351468,1.941183151,13.17227758,14.4602604,-2853.071741,-2852.736357,-2853.081493,9.126268178,0.265365573,4.430451302,4.695816875,2.48853837,0.401842307,31.2
00006284_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,10.42152309,-106.1006622,-0.35916,-0.0202,-9.773246424,-0.54967028,-5.161458352,9.223576144,1.444160698,0.692443716,11.50899294,1.528736452,1.720885836,1.718034957,13.43481195,14.2371122,-2710.871194,-2710.509805,-2710.897078,9.833900635,0.704339878,4.564780378,5.269120256,3.041069446,0.328831688,35.8
00006285_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]S1,13.48550987,-144.9735565,-0.35336,-0.01903,-9.615420304,-0.517832942,-5.066626623,9.097587362,1.410852368,0.708791382,11.56259106,1.686562572,1.543913758,1.847957226,13.25783987,14.36703447,-2148.451388,-2148.106229,-2148.472539,9.392259613,0.575548321,4.408355646,4.983903967,2.817297508,0.354950089,29
00006286_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,28.95160294,-107.3689423,-0.34037,-0.00708,-9.261944218,-0.192656712,-4.727300465,9.069287506,1.232035575,0.811664875,11.89987626,2.040038658,1.596450347,2.038838237,13.31037646,14.55791548,-3200.90145,-3200.569365,-3200.915903,9.036497769,0.393286364,4.321605702,4.714892067,2.571984666,0.388804806,34.7
00006287_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2cc(Cl)cc(Cl)c2)[C]S1,14.87094593,-148.9651031,-0.34373,-0.01042,-9.353374522,-0.283542788,-4.818458655,9.069831734,1.279932445,0.781291235,11.80029201,1.948608354,1.462667166,1.907684747,13.17659328,14.42676199,-2393.466662,-2393.129326,-2393.481051,9.17938483,0.391544835,4.393919998,4.785464832,2.605950231,0.383737183,28.7
00006288_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,29.7595768,-105.7087173,-0.3303,0.00066,-8.98792542,0.017959524,-4.484982948,9.005884944,1.116773763,0.895436509,12.17453333,2.314057456,1.59104868,2.239220433,13.30497479,14.75829768,-6509.691075,-6509.366173,-6509.698085,8.841038283,0.190751914,4.325143184,4.515895098,2.357529875,0.42417278,34.5
00006289_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2ccc(Br)cc2)[C]S1,15.91675186,-147.6616669,-0.33502,-0.00662,-9.116363228,-0.180139468,-4.648251348,8.93622376,1.208913361,0.827189137,11.95077474,2.185619648,1.45686166,1.852173383,13.17078778,14.37125063,-4047.861777,-4047.529873,-4047.872365,9.031572506,0.288114303,4.371729101,4.659843404,2.483472792,0.402661951,28.7
00006290_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,12.72009277,-104.639328,-0.34562,-0.00986,-9.404804068,-0.268304404,-4.836554236,9.136499664,1.280154202,0.781155894,11.79984828,1.897178808,1.657752546,1.680380985,13.37167866,14.19945823,-2036.66984,-2036.321595,-2036.685046,9.476233993,0.413776548,4.531228722,4.945005271,2.69828325,0.370606014,34.6
00006291_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2ccc(C(F)(F)F)cc2)[C]S1,13.89821911,-145.6967621,-0.34569,-0.0106,-9.406708866,-0.28844084,-4.847574853,9.118268026,1.28856609,0.77605643,11.78312897,1.89527401,1.506804649,1.934751496,13.22073076,14.45382874,-1811.350892,-1811.012705,-1811.364831,9.202541732,0.379299705,4.411621014,4.790920718,2.601415813,0.384406059,28.9
00006292_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,29.67544365,-105.8679886,-0.33135,0.00193,-9.01649739,0.052518002,-4.481989694,9.069015392,1.107519987,0.902918242,12.19906325,2.285485486,1.591285383,2.231555743,13.3052115,14.75063299,-2281.684451,-2281.359784,-2281.689637,8.834643604,0.14111832,4.346762642,4.487880962,2.316790355,0.431631631,34.4
00006293_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2ccc(Cl)cc2)[C]S1,15.83744717,-147.8086395,-0.33613,-0.00618,-9.146567882,-0.168166452,-4.657367167,8.97840143,1.207958293,0.827843151,11.95291901,2.155414994,1.45687094,1.907384921,13.17079705,14.42646217,-1933.858506,-1933.526501,-1933.86834,9.034320857,0.267596908,4.383361975,4.650958882,2.467446066,0.405277349,28.7
00006294_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2ccccc2)[C]N1c1ccccc1,30.1092205,-104.5927582,-0.32648,0.01267,-8.883977872,0.344768438,-4.269604717,9.22874631,0.987649017,1.012505438,12.55836027,2.418005004,1.585448223,1.644023865,13.29937434,14.16310111,-1362.463741,-1362.134933,-1362.421833,8.947326011,-1.140375351,5.043850681,3.90347533,1.510464982,0.662047788,34.4
00006295_LB-C,FC(F)(F)C1=C(C(F)(F)F)N(c2ccccc2)[C]S1,16.85385704,-147.0321655,-0.33484,-0.00131,-9.111465176,-0.035646934,-4.573556055,9.075818242,1.152370752,0.867776276,12.08384537,2.1905177,1.45256989,2.074109328,13.166496,14.59318657,-1474.248487,-1473.919783,-1474.252893,8.944496026,0.119893428,4.412301299,4.532194727,2.327672982,0.429613613,28.7
00006296_LB-C,FC(F)(F)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1C1CCCCC1,4.862619877,62.21263504,-0.30773,0.04206,-8.373764122,1.144511484,-3.614626319,9.518275606,0.686338785,1.457006397,14.01571913,2.928218754,1.697737285,1.830173336,13.4116634,14.34925058,-1259.095164,-1258.785016,-1259.057312,8.439561287,-1.030005913,4.7347836,3.704777687,1.449419749,0.689931264,37.2
00006297_LB-C,FC(F)(F)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccc1,-26.3303318,-53.99773407,-0.31712,0.04412,-8.629279168,1.200566968,-3.7143561,9.829846136,0.701762828,1.424982859,13.91072546,2.672703708,1.67005108,1.792345735,13.3839772,14.31142298,-1294.770724,-1294.452924,-1294.730759,8.64778292,-1.087503601,4.86764326,3.78013966,1.467800235,0.68129162,35
00006298_LB-C,FC(F)(F)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccn1,-23.85037041,-52.68588638,-0.30612,0.0294,-8.329953768,0.80001516,-3.764969304,9.129968928,0.776289272,1.288179595,13.46219673,2.972029108,1.661510651,2.917736047,13.37543677,15.43681329,-1310.803071,-1310.507636,-1310.775057,8.039199959,-0.76230016,4.400750059,3.6384499,1.50409788,0.664850349,36.3
00006299_LB-C,FC(F)(F)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(Cl)cc(Cl)cc1Cl,-4.893317223,-76.20701599,-0.32249,0.01398,-8.775404386,0.380415372,-4.197494507,9.155819758,0.962172727,1.03931443,12.64625732,2.52657849,1.652543089,2.57636857,13.3664692,15.09544582,-2634.275827,-2633.96542,-2634.236087,8.44660904,-1.081381036,4.763995038,3.682614002,1.423348028,0.702568859,36.9
00006300_LB-C,FC(F)(F)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-10.46420479,-88.80096436,-0.32892,0.00158,-8.950373688,0.042994012,-4.453689838,8.9933677,1.102776726,0.906801873,12.21179628,2.351609188,1.713723853,1.778376588,13.42764997,14.29745383,-1929.65595,-1929.32928,-1929.660002,8.889148038,0.110260593,4.389443723,4.499704315,2.306367299,0.433582283,36.9
00006301_LB-C,FC(F)(F)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(Cl)cc(Cl)c1,-12.68463802,-81.5345993,-0.32445,0.01911,-8.82873873,0.520009854,-4.154364438,9.348748584,0.923051023,1.083363731,12.79067914,2.473244146,1.645999201,2.424420372,13.35992532,14.94349762,-2174.667986,-2174.355212,-2174.656175,8.511018424,-0.321393845,4.416206134,4.094812289,1.898404102,0.526758238,32
00006302_LB-C,FC(F)(F)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Br)cc1,-13.55318642,-82.64260101,-0.31826,0.02685,-8.660300164,0.73062609,-3.964837037,9.390926254,0.83697456,1.194779445,13.15597122,2.641682712,1.640624651,2.622588822,13.35455077,15.14166607,-3829.064572,-3828.755908,-3829.044704,8.39917957,-0.540636095,4.469907832,3.929271737,1.727012834,0.579034493,36
00006303_LB-C,FC(F)(F)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C(F)(F)F)cc1,-11.64338779,-88.26309204,-0.32249,0.01489,-8.775404386,0.405177746,-4.18511332,9.180582132,0.953924994,1.04830045,12.67571925,2.52657849,1.673845221,1.753635386,13.38777134,14.27271263,-1592.551396,-1592.230841,-1592.541585,8.722750327,-0.266971045,4.494860686,4.227889641,1.988387635,0.502920046,39.7
00006304_LB-C,FC(F)(F)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Cl)cc1,-13.57201767,-82.62182617,-0.31876,0.02835,-8.673905864,0.77144319,-3.951231337,9.445349054,0.826450615,1.209993654,13.20585314,2.628077012,1.640431761,2.617432637,13.35435788,15.13650988,-1715.061224,-1714.752764,-1715.03872,8.393628444,-0.612365346,4.502996895,3.890631549,1.680771074,0.594965023,36
00006305_LB-C,FC(F)(F)C1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccccc1,-14.35386276,-82.55715942,-0.3161,0.0379,-8.60152354,1.03131206,-3.78510574,9.6328356,0.743655662,1.34470838,13.6475343,2.700459336,1.637732015,2.716727423,13.35165813,15.23580467,-1255.450457,-1255.14634,-1255.416675,8.275449334,-0.919255515,4.597352424,3.678096909,1.471324757,0.679659603,35.8
00006306_LB-C,FC(F)(F)C1=NN(C2CCCCC2)[C]N1C1CCCCC1,-45.03762054,169.4828339,-0.3193,0.04937,-8.68860002,1.343426818,-3.672586601,10.03202684,0.67224164,1.487560337,14.11589451,2.613382856,1.655504673,2.602642187,13.36943079,15.12171943,-1048.698195,-1048.383378,-1048.655034,8.566611314,-1.174471235,4.870541275,3.696070039,1.402404062,0.713061255,27.1
00006307_LB-C,FC(F)(F)C1=NN(C2CCCCC2)[C]O1,-107.8445511,140.6243439,-0.35134,0.02543,-9.560453276,0.691985902,-4.434233687,10.25243918,0.958914657,1.042845672,12.65783499,1.7415296,1.469655794,1.933677128,13.18358191,14.45275437,-833.854095,-833.498392,-833.825928,9.679176614,-0.766463504,5.222820059,4.456356555,1.901186861,0.525987224,22.8
00006308_LB-C,FC(F)(F)C1=NN(Cc2ccccc2)[C]N1Cc1ccccc1,65.04156494,-77.58430481,-0.32892,0.0387,-8.950373688,1.05308118,-3.948646254,10.00345487,0.779321117,1.283168104,13.44576586,2.351609188,1.59697754,2.320512161,13.31090365,14.83958941,-1120.043196,-1119.719478,-1120.006174,8.808819985,-1.007420451,4.908120218,3.900699767,1.550029135,0.645149164,32.3
00006309_LB-C,FC(F)(F)C1=NN(Cc2ccccc2)[C]O1,68.76381683,-157.6285553,-0.34263,0.02204,-9.323441982,0.599739256,-4.361851363,9.923181238,0.958651609,1.043131823,12.65877318,1.978540894,1.420225839,1.541274263,13.13415195,14.06035151,-869.528724,-869.185456,-869.504214,9.340802855,-0.666951414,5.003877135,4.336925721,1.879435106,0.532074769,24.7
00006310_LB-C,FC(F)(F)C1=NN(Cc2ccccn2)[C]N1Cc1ccccn1,76.12850189,-87.65125275,-0.3354,0.02331,-9.12670356,0.634297734,-4.246202913,9.761001294,0.923585534,1.082736751,12.7886235,2.175279316,1.580421832,2.200870207,13.29434795,14.71994745,-1152.122179,-1151.791451,-1152.097805,8.999571899,-0.663250664,4.831411281,4.168160618,1.797980127,0.556179674,29.4
00006311_LB-C,FC(F)(F)C1=NN(Cc2ccccn2)[C]O1,34.19346619,-161.7973328,-0.35295,0.01369,-9.60426363,0.372524066,-4.615869782,9.976787696,1.067791282,0.93651261,12.3092071,1.697719246,1.407163024,1.505843375,13.12108914,14.02492062,-885.567725,-885.212704,-885.551842,9.660618439,-0.432198666,5.046408553,4.614209887,2.109513395,0.474042972,24.1
00006312_LB-C,FC(F)(F)C1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,43.65790939,-132.5366669,-0.3432,0.00128,-9.33895248,0.034830592,-4.652060944,9.373783072,1.154372299,0.866271653,12.07891226,1.963030396,1.548154624,2.040415768,13.26208074,14.55949301,-3799.049072,-3798.715333,-3799.055003,9.081505425,0.161390813,4.460057306,4.621448119,2.394339495,0.417651716,34.1
00006313_LB-C,FC(F)(F)C1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]O1,36.18130875,-177.9735565,-0.35773,-0.00419,-9.734334122,-0.114015766,-4.924174944,9.620318356,1.26022331,0.79351016,11.84035348,1.567648754,1.412067536,1.431152672,13.12599365,13.95022992,-2209.028794,-2208.670971,-2209.033424,9.736864782,0.125988782,4.805438,4.931426782,2.530359366,0.395200782,26.7
00006314_LB-C,FC(F)(F)C1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,13.41102219,-105.9777985,-0.35854,-0.01834,-9.756375356,-0.499057076,-5.127716216,9.25731828,1.420145273,0.704153314,11.5473845,1.54560752,1.696349822,1.698230268,13.41027594,14.21730751,-2389.814946,-2389.463669,-2389.837331,9.558738958,0.609127189,4.474805884,5.083933073,2.887988458,0.346261772,37.2
00006315_LB-C,FC(F)(F)C1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]O1,16.5410614,-150.8601379,-0.36638,-0.01916,-9.969712732,-0.521370424,-5.245541578,9.448342308,1.456112911,0.686759929,11.49035784,1.332270144,1.513466234,1.497576352,13.22739235,14.0166536,-1504.413957,-1504.050611,-1504.42975,9.887153344,0.42974964,4.728701852,5.158451492,2.813628627,0.355412932,30
00006316_LB-C,FC(F)(F)C1=NN(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,42.70423508,-127.7104263,-0.33819,-0.0029,-9.202623366,-0.07891306,-4.640768213,9.123710306,1.180261587,0.847269801,12.01661201,2.09935951,1.551730238,1.63277801,13.26565635,14.15185526,-2879.845359,-2879.513873,-2879.855669,9.02019814,0.280549534,4.369824303,4.650373837,2.474467544,0.404127345,34.9
00006317_LB-C,FC(F)(F)C1=NN(c2cc(Cl)cc(Cl)c2)[C]O1,36.15981674,-177.8108215,-0.34646,-0.00832,-9.427661644,-0.226398848,-4.827030246,9.201262796,1.266142567,0.789800474,11.82819075,1.874321232,1.404676592,1.483542039,13.11860271,14.00261928,-1749.429372,-1749.084437,-1749.441249,9.386164259,0.323189798,4.531487231,4.854677028,2.600458509,0.38454757,28.3
00006318_LB-C,FC(F)(F)C1=NN(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,43.23087692,-115.0778198,-0.31865,0.00628,-8.67091261,0.170887592,-4.250012509,8.841800202,1.021432622,0.979017097,12.44856404,2.631070266,1.540592158,1.634336085,13.25451827,14.15341333,-6188.634878,-6188.320031,-6188.635564,8.567427656,0.01866702,4.274380318,4.293047338,2.15589794,0.46384385,34.1
00006319_LB-C,FC(F)(F)C1=NN(c2ccc(Br)cc2)[C]O1,31.57833099,-165.0066681,-0.32937,-0.00076,-8.962618818,-0.020680664,-4.491649741,8.941938154,1.128106516,0.886441117,12.14504068,2.339364058,1.380200592,1.481667047,13.09412671,14.00074429,-3403.824429,-3403.495094,-3403.815133,8.961666419,-0.252957174,4.607311797,4.354354622,2.057642831,0.485992994,27.6
00006320_LB-C,FC(F)(F)C1=NN(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,31.84504128,-106.4573135,-0.34216,-0.00491,-9.310652624,-0.133607974,-4.722130299,9.17704465,1.214907163,0.82310816,11.93739468,1.991330252,1.61394234,1.6730322,13.32786845,14.19210945,-1715.613881,-1715.27767,-1715.622163,9.148772005,0.225364815,4.461703595,4.68706841,2.461908306,0.40618897,34.3
00006321_LB-C,FC(F)(F)C1=NN(c2ccc(C(F)(F)F)cc2)[C]O1,18.26094818,-152.1317749,-0.35315,-0.01075,-9.60970591,-0.29252255,-4.95111423,9.31718336,1.315501218,0.760166533,11.73103171,1.692276966,1.446151776,1.487861863,13.16007789,14.00693911,-1167.313896,-1166.962586,-1167.307463,9.559636934,-0.175050936,4.867343935,4.692292999,2.261768829,0.442131834,27.6
00006322_LB-C,FC(F)(F)C1=NN(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,43.20544434,-115.1540909,-0.31911,0.00769,-8.683429854,0.209255666,-4.237087094,8.89268552,1.009419877,0.990668029,12.48676326,2.618553022,1.539817516,1.635935354,13.25374363,14.1550126,-1960.628225,-1960.312696,-1960.626583,8.585985831,-0.044681119,4.315333475,4.270652356,2.113216934,0.473212184,34
00006323_LB-C,FC(F)(F)C1=NN(c2ccc(Cl)cc2)[C]O1,31.56796265,-164.9990845,-0.33073,0.00042,-8.999626322,0.011428788,-4.494098767,9.01105511,1.120674742,0.892319566,12.164314,2.302356554,1.380346755,1.479541422,13.09427287,13.99861867,-1289.821098,-1289.490153,-1289.810659,9.005476773,-0.284059805,4.644768289,4.360708484,2.047010454,0.48851729,27.6
00006324_LB-C,FC(F)(F)C1=NN(c2ccccc2)[C]N1c1ccccc1,53.62018585,-108.9967728,-0.3184,0.01934,-8.66410976,0.526268476,-4.068920642,9.190378236,0.900730893,1.110209506,12.87869679,2.637873116,1.533606931,1.67378936,13.24753305,14.19286661,-1041.407287,-1041.092861,-1041.392712,8.555971656,-0.396606155,4.476288906,4.079682751,1.859108259,0.537892291,34
00006325_LB-C,FC(F)(F)C1=NN(c2ccccc2)[C]O1,31.87948799,-163.3625031,-0.33468,0.00873,-9.107111352,0.237555522,-4.434777915,9.344666874,1.052325108,0.950276671,12.35433451,2.194871524,1.384174447,1.506245487,13.09810056,14.02532273,-830.210928,-829.876161,-830.202365,9.109478744,-0.233011218,4.671244981,4.438233763,2.108422809,0.474288172,27.6
00006326_LB-C,FC(F)(F)[C@@H]1CCN2[C]N(C3CCCCC3)N=C12,-78.14253235,127.4818115,-0.31429,0.06622,-8.552270906,1.801938908,-3.375165999,10.35420981,0.550102119,1.817844297,15.19877689,2.74971197,1.556145687,1.71568946,13.2700718,14.23476671,-930.745731,-930.408198,-930.684294,9.184745476,-1.671786782,5.428266129,3.756479347,1.299783094,0.769359138,37.1
00006327_LB-C,FC(F)(F)[C@@H]1CCN2[C]N(Cc3ccccc3)N=C12,102.500206,-13.29891968,-0.31983,0.04806,-8.703022062,1.307779884,-3.697621089,10.01080195,0.68288244,1.464380897,14.03989746,2.598960814,1.52539584,2.591466049,13.23932196,15.11054329,-966.423807,-966.10669,-966.377224,8.629197534,-1.267588646,4.94839309,3.680804444,1.368961712,0.73048062,27
00006328_LB-C,FC(F)(F)[C@@H]1CCN2[C]N(Cc3ccccn3)N=C12,110.0182724,-71.73350525,-0.32207,0.03342,-8.763975598,0.909404988,-3.927285305,9.673380586,0.797217153,1.254363376,13.35132551,2.538007278,1.515154063,1.695682321,13.22908018,14.21475957,-982.464565,-982.12934,-982.430785,9.121941565,-0.919201092,5.020571329,4.101370237,1.675231434,0.596932447,25.4
00006329_LB-C,FC(F)(F)[C@@H]1CCN2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,107.7727356,-79.35349274,-0.32837,0.01494,-8.935407418,0.406538316,-4.264434551,9.341945734,0.973319829,1.027411515,12.60723194,2.366575458,1.508260824,2.377388805,13.22218694,14.89646605,-2305.927058,-2305.603766,-2305.915964,8.797227929,-0.301883272,4.5495556,4.247672329,1.982910178,0.504309278,28.3
00006330_LB-C,FC(F)(F)[C@@H]1CCN2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,107.8826218,-78.65660858,-0.32244,0.0127,-8.774043816,0.34558478,-4.214229518,9.119628596,0.973709085,1.027000791,12.60588532,2.52793906,1.502146279,1.649526943,13.21607239,14.16860419,-1846.329821,-1846.013462,-1846.323056,8.608571293,-0.184085121,4.396328207,4.212243086,2.017933032,0.495556584,30
00006331_LB-C,FC(F)(F)[C@@H]1CCN2[C]N(c3ccc(Br)cc3)N=C12,108.4907761,-76.90312195,-0.30574,0.02057,-8.319613436,0.559738498,-3.879937469,8.879351934,0.847692201,1.17967347,13.10644415,2.98236944,1.498663323,1.634303007,13.21258944,14.15338025,-3500.722801,-3500.420335,-3500.687219,8.230523312,-0.968236035,4.599379674,3.631143639,1.433367656,0.697657712,29.3
00006332_LB-C,FC(F)(F)[C@@H]1CCN2[C]N(c3ccc(Cl)cc3)N=C12,108.4799728,-77.15093231,-0.30585,0.02199,-8.32260669,0.598378686,-3.862114002,8.920985376,0.836002075,1.19616928,13.16052799,2.979376186,1.497820506,1.637108935,13.21174662,14.15618618,-1386.719367,-1386.416444,-1386.681658,8.242958922,-1.026114683,4.634536802,3.60842212,1.40474774,0.711871585,29.3
00006333_LB-C,FC(F)(F)[C@@H]1CCN2[C]N(c3ccccc3)N=C12,110.8259125,-74.27406311,-0.30664,0.03083,-8.344103696,0.838927462,-3.752588117,9.183031158,0.766735805,1.30423021,13.51482093,2.95787918,1.491981948,1.681674481,13.20590806,14.20075173,-927.108088,-926.804621,-927.056159,8.257761924,-1.413060791,4.835411357,3.422350567,1.211115512,0.825685073,29.3
00006334_LB-C,FC(F)(F)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-58.55632782,17.56716728,-0.31514,0.0361,-8.575400596,0.98233154,-3.796534528,9.557732136,0.754032139,1.326203417,13.58686318,2.72658228,1.774437447,2.676677816,13.48836356,15.19575506,-1432.174178,-1431.867514,-1432.142645,8.34475677,-0.858057076,4.601406923,3.743349847,1.522650388,0.656749578,27.3
00006335_LB-C,FC(F)(F)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-93.50872803,-52.33985901,-0.31747,0.03659,-8.638803158,0.995665126,-3.821569016,9.634468284,0.757924014,1.319393477,13.56453583,2.663179718,1.751886355,2.557275589,13.46581247,15.07635283,-1467.852358,-1467.54254,-1467.818128,8.430581525,-0.931446222,4.681013874,3.749567652,1.501732098,0.665897733,30.4
00006336_LB-C,FC(F)(F)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-87.92268372,-114.3331909,-0.31174,0.03045,-8.482881836,0.82858713,-3.827147353,9.311468966,0.786506238,1.271445732,13.40733241,2.81910104,1.74451198,2.270992496,13.4584381,14.79006974,-1483.883788,-1483.581761,-1483.85881,8.218577508,-0.679686349,4.449131929,3.769445579,1.596796881,0.626253728,43.6
00006337_LB-C,FC(F)(F)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-88.67073059,-126.4571228,-0.31792,0.01419,-8.651048288,0.386129766,-4.132459261,9.037178054,0.94483142,1.058389866,12.70879882,2.650934588,1.734681403,2.206502026,13.44860752,14.72557927,-2807.350442,-2807.041257,-2807.3461,8.413356709,-0.118151899,4.265754304,4.147602405,2.016361525,0.49594281,44.7
00006338_LB-C,FC(F)(F)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-90.90725708,-119.6102982,-0.32121,0.01258,-8.740573794,0.342319412,-4.199127191,9.082893206,0.970652675,1.030234631,12.61648792,2.561409082,1.73882049,1.837887314,13.45274661,14.35696456,-2347.754418,-2347.428663,-2347.750849,8.864249607,-0.097117487,4.480683547,4.38356606,2.144276783,0.466357705,32.7
00006339_LB-C,FC(F)(F)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-61.21226501,-99.26472473,-0.30337,0.02183,-8.255122418,0.594024862,-3.830548778,8.84914728,0.829068806,1.206172507,13.19332497,3.046860458,1.732418864,1.824474172,13.44634498,14.34355142,-4002.141525,-4001.843711,-4002.127484,8.10393588,-0.382075267,4.243005573,3.860930306,1.756630126,0.569271804,54.6
00006340_LB-C,FC(F)(F)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-61.30832291,-99.39537048,-0.30358,0.02394,-8.260836812,0.651440916,-3.804697948,8.912277728,0.812122721,1.231340996,13.2758434,3.041146064,1.732237149,1.825466338,13.44616326,14.34454358,-1888.137689,-1887.83952,-1888.1204,8.113595927,-0.470457895,4.292026911,3.821569016,1.701339489,0.587772168,46.1
00006341_LB-C,FC(F)(F)[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-89.22322845,-117.3299942,-0.30604,0.02812,-8.327776856,0.765184568,-3.781296144,9.092961424,0.786223534,1.271902909,13.40883133,2.97420602,1.731789653,1.850387483,13.44571577,14.36946473,-1428.533406,-1428.233785,-1428.511372,8.153106879,-0.599575988,4.376341434,3.776765446,1.629666863,0.613622344,32.1
00006342_LB-C,FC(F)(F)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(C3CCCCC3)N=C12,62.24292374,99.65518188,-0.31066,0.07053,-8.453493524,1.919220042,-3.267136741,10.37271357,0.514531825,1.943514378,15.61080391,2.848489352,1.716524484,2.758114741,13.4304506,15.27719199,-1165.439175,-1165.136749,-1165.376469,8.229434856,-1.706318048,4.967876452,3.261558404,1.070654969,0.934007714,41.1
00006343_LB-C,FC(F)(F)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccc3)N=C12,31.97698784,154.3238678,-0.31734,0.04793,-8.635265676,1.304242402,-3.665511637,9.939508078,0.675887351,1.479536493,14.08958721,2.6667172,1.695353446,1.820661074,13.40927956,14.33973832,-1201.120818,-1200.797118,-1201.075528,8.80833018,-1.232404306,5.020367243,3.787962937,1.429045179,0.699767939,32.8
00006344_LB-C,FC(F)(F)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccn3)N=C12,30.82584381,154.0484009,-0.32095,0.03184,-8.73349883,0.866410976,-3.933543927,9.599909806,0.805880896,1.240878156,13.30711232,2.568484046,1.688374037,2.568717225,13.40230015,15.08779447,-1217.166848,-1216.851997,-1217.1358,8.567536501,-0.844859547,4.706198024,3.861338477,1.584074316,0.631283514,28.2
00006345_LB-C,FC(F)(F)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,7.251038551,131.621048,-0.32472,0.01509,-8.836085808,0.410620026,-4.212732891,9.246705834,0.959645453,1.042051517,12.65523124,2.465897068,1.675292993,2.454929549,13.38921911,14.97400679,-2540.620967,-2540.305753,-2540.614762,8.57741424,-0.168846737,4.373130488,4.204283751,2.020978097,0.494809915,35.5
00006346_LB-C,FC(F)(F)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,7.904307842,131.5745544,-0.32072,0.01393,-8.727240208,0.379054802,-4.174092703,9.10629501,0.956648663,1.045315839,12.66593378,2.574742668,1.678935307,1.79302992,13.39286142,14.31210717,-2081.022208,-2080.696533,-2081.015973,8.862072695,-0.169663079,4.515867887,4.346204808,2.091458022,0.478135344,32.5
00006347_LB-C,FC(F)(F)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Br)cc3)N=C12,10.01438713,131.7261353,-0.30428,0.02244,-8.279884792,0.610623816,-3.834630488,8.890508608,0.826971303,1.209231803,13.2033553,3.022098084,1.675915053,1.77417911,13.38984117,14.29325636,-3735.414874,-3735.1154,-3735.379528,8.149106804,-0.961814144,4.555460474,3.59364633,1.41745209,0.705491217,35.4
00006348_LB-C,FC(F)(F)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Cl)cc3)N=C12,9.885951996,131.775177,-0.30431,0.02384,-8.280701134,0.648719776,-3.815990679,8.92942091,0.815382375,1.226418464,13.25970418,3.021281742,1.67535369,1.7764956,13.3892798,14.29557285,-1621.411426,-1621.111653,-1621.374006,8.157243012,-1.018250588,4.5877468,3.569496212,1.388623192,0.720137764,35.5
00006349_LB-C,FC(F)(F)[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccccc3)N=C12,11.31692696,132.7449188,-0.30516,0.03207,-8.303830824,0.872669598,-3.715580613,9.176500422,0.752222452,1.329393981,13.59732389,2.998152052,1.671540339,1.809084882,13.38546645,14.32816213,-1161.801727,-1161.501521,-1161.750349,8.169025548,-1.398067309,4.783546429,3.38547912,1.198009577,0.834717868,34.5
00006350_LB-C,FC(F)(F)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(C3CCCCC3)N=C12,34.03336334,152.2619629,-0.30865,0.04385,-8.39879861,1.19321989,-3.60278936,9.5920185,0.676608952,1.477958571,14.08441377,2.903184266,1.706004662,2.700039865,13.41993078,15.21911711,-1276.332816,-1276.027933,-1276.289813,8.296293266,-1.170171834,4.73323255,3.563060716,1.341092111,0.745660937,41.1
00006351_LB-C,FC(F)(F)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,0.021255754,-35.22426224,-0.30858,0.0446,-8.396893812,1.21362844,-3.591632686,9.610522252,0.671130299,1.490023623,14.12397074,2.905089064,1.675704775,1.822672141,13.38963089,14.34174939,-1312.013014,-1311.704891,-1311.970934,8.384458202,-1.145055712,4.764756957,3.619701245,1.374911378,0.727319605,30.5
00006352_LB-C,FC(F)(F)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,3.166680336,-34.77162552,-0.30733,0.03354,-8.362879562,0.912670356,-3.725104603,9.275549918,0.748009791,1.336880897,13.6218708,2.939103314,1.66808996,1.816622576,13.38201608,14.33569982,-1328.046846,-1327.741529,-1328.013979,8.308103014,-0.894357084,4.601230049,3.706872965,1.493177589,0.669712704,42.4
00006353_LB-C,FC(F)(F)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,16.80644989,-54.88489151,-0.31303,0.01635,-8.517984542,0.44490639,-4.036539076,8.962890932,0.908950462,1.100169967,12.84578075,2.783998334,1.662953524,1.79069482,13.37687964,14.30977207,-2651.517682,-2651.20648,-2651.474573,8.468242103,-1.173056243,4.820649173,3.64759293,1.379994033,0.724640815,30.3
00006354_LB-C,FC(F)(F)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,15.8754425,-54.62384796,-0.31354,0.00986,-8.531862356,0.268304404,-4.131778976,8.80016676,0.96995875,1.030971678,12.61890443,2.77012052,1.66713246,1.788910969,13.38105858,14.30798821,-2191.917709,-2191.604837,-2191.873781,8.513685141,-1.195342379,4.85451376,3.659171381,1.379080981,0.72512058,33.5
00006355_LB-C,FC(F)(F)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,14.92192459,-54.06351089,-0.30551,0.021,-8.313354814,0.5714394,-3.870957707,8.884794214,0.843256085,1.185879376,13.12679109,2.988628062,1.657335174,1.757134882,13.37126129,14.27621213,-3846.307432,-3846.006289,-3846.272562,8.19452263,-0.948861518,4.571692074,3.622830556,1.435453332,0.696644034,41.6
00006356_LB-C,FC(F)(F)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,15.07387733,-53.97372055,-0.30845,0.01908,-8.39335633,0.519193512,-3.937081409,8.912549842,0.869594577,1.149961173,13.00902821,2.908626546,1.656359657,1.753532269,13.37028577,14.27260951,-1732.307328,-1732.00297,-1732.294815,8.282007281,-0.340496248,4.311251765,3.970755516,1.828575578,0.546873759,31
00006357_LB-C,FC(F)(F)[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccccc3)N=C12,14.51131535,-50.26505661,-0.30846,0.02711,-8.393628444,0.737701054,-3.827963695,9.131329498,0.802364325,1.246316629,13.32494311,2.908354432,1.654143454,1.784362915,13.36806957,14.30344016,-1272.69565,-1272.390571,-1272.674338,8.301626701,-0.579929357,4.440778029,3.860848672,1.678326677,0.595831559,33.7
00006358_LB-C,FC(F)(F)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(C3CCCCC3)N=C12,34.38352966,152.5539398,-0.31414,0.0397,-8.548189196,1.08029258,-3.733948308,9.628481776,0.724017051,1.381182941,13.76712127,2.75379368,1.699484297,2.682936023,13.41341041,15.20201327,-1201.11978,-1200.813254,-1201.081992,8.341001596,-1.028264383,4.68463299,3.656368607,1.42690275,0.700818609,36.4
00006359_LB-C,FC(F)(F)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-3.188080311,-35.09220123,-0.31819,0.04852,-8.658395366,1.320297128,-3.669049119,9.978692494,0.674533334,1.482506422,14.09932454,2.64358751,1.666810232,1.805923622,13.38073635,14.32500087,-1236.793446,-1236.469791,-1236.747265,8.807105667,-1.256649663,5.031877665,3.775228002,1.416205581,0.706112173,43.8
00006360_LB-C,FC(F)(F)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,3.347150087,-34.59885025,-0.32252,0.03331,-8.776220728,0.906411734,-3.934904497,9.682632462,0.799548752,1.250705473,13.33933256,2.525762148,1.666468792,1.790236651,13.38039491,14.3093139,-1252.83588,-1252.501787,-1252.800191,9.09113826,-0.971147655,5.031142957,4.059995303,1.638152801,0.610443665,26.9
00006361_LB-C,FC(F)(F)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,8.072229385,-51.11960602,-0.32761,0.01514,-8.914726754,0.411980596,-4.251373079,9.32670735,0.968947152,1.03204803,12.6224334,2.387256122,1.656142978,2.395830867,13.37006909,14.91490811,-2576.299477,-2575.980159,-2576.264667,8.689089825,-0.947228834,4.81815933,3.870930496,1.554961332,0.643102809,30.1
00006362_LB-C,FC(F)(F)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,8.022871017,-50.89508057,-0.3185,0.01357,-8.6668309,0.369258698,-4.148786101,9.036089598,0.952426707,1.049949558,12.68112608,2.635151976,1.650231803,1.748790019,13.36415792,14.26786727,-2116.698976,-2116.385649,-2116.693117,8.526066328,-0.159431593,4.34274896,4.183317368,2.014869425,0.496310077,52.8
00006363_LB-C,FC(F)(F)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,7.842438221,-47.65450668,-0.30531,0.02082,-8.307912534,0.566541348,-3.870685593,8.874453882,0.84411994,1.184665771,13.12281212,2.994070342,1.644611975,1.749607045,13.35853809,14.26868429,-3771.096072,-3770.795485,-3771.082657,8.179393092,-0.365040931,4.272217011,3.90717608,1.786663093,0.559702612,32.6
00006364_LB-C,FC(F)(F)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,7.936325073,-47.80490112,-0.3054,0.02219,-8.31036156,0.603820966,-3.853270297,8.914182526,0.832812876,1.200749926,13.17554628,2.991621316,1.644617766,1.751911766,13.35854388,14.27098901,-1657.092636,-1656.791691,-1657.077026,8.189134773,-0.424769954,4.306952364,3.88218241,1.749652537,0.571542051,32.6
00006365_LB-C,FC(F)(F)[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccccc3)N=C12,8.413226128,-46.95807266,-0.30642,0.0308,-8.338117188,0.83811112,-3.750003034,9.176228308,0.766247432,1.30506147,13.51754633,2.963865688,1.642260256,1.785298055,13.35618637,14.3043753,-1197.481348,-1197.179855,-1197.455949,8.20404662,-0.691142349,4.447594484,3.756452136,1.586355579,0.630375695,32.6
00006366_LB-C,FC(F)(F)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(C3CCCCC3)N=C12,9.335568428,130.2989197,-0.31418,0.03755,-8.549277652,1.02178807,-3.763744791,9.571065722,0.740031218,1.351294345,13.66912731,2.752705224,1.672145513,2.70004932,13.38607163,15.21912657,-1161.799184,-1161.492285,-1161.763927,8.351151449,-0.95939233,4.655271889,3.695879559,1.467102894,0.681615451,32.8
00006367_LB-C,FC(F)(F)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,11.34079838,-49.08856583,-0.31651,0.03955,-8.612680214,1.07621087,-3.768234672,9.688891084,0.732776972,1.364671705,13.71298686,2.689302662,1.642665203,2.591247868,13.35659132,15.11032511,-1197.475964,-1197.166514,-1197.439513,8.42056773,-0.991882741,4.706225236,3.714342494,1.465754344,0.682242563,33
00006368_LB-C,FC(F)(F)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,24.33321571,-60.36096573,-0.31972,0.03226,-8.700028808,0.877839764,-3.911094522,9.577868572,0.798541985,1.252282308,13.34450243,2.601954068,1.635658314,1.748100693,13.34958443,14.26717794,-1213.515595,-1213.178989,-1213.483919,9.159520508,-0.861948306,5.010734407,4.148786101,1.717555224,0.58222291,32.8
00006369_LB-C,FC(F)(F)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,22.25211143,-65.65383911,-0.32811,0.01407,-8.928332454,0.382864398,-4.272734028,9.311196852,0.980338852,1.020055461,12.58311408,2.373650422,1.623325766,2.379146078,13.33725188,14.89822332,-2536.979799,-2536.660443,-2536.949368,8.690123858,-0.828070113,4.759096986,3.931026872,1.623519369,0.615945839,30.6
00006370_LB-C,FC(F)(F)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,22.49760628,-65.39955139,-0.32177,0.01318,-8.755812178,0.358646252,-4.198582963,9.11445843,0.967040392,1.03408297,12.62910524,2.546170698,1.620596821,1.738482507,13.33452294,14.25755975,-2077.381403,-2077.067319,-2077.375887,8.546665358,-0.150098082,4.34838172,4.198283638,2.026683331,0.493416995,36.3
00006371_LB-C,FC(F)(F)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,24.27323151,-63.36533356,-0.30612,0.01863,-8.329953768,0.506948382,-3.911502693,8.83690215,0.865679684,1.155161682,13.02607881,2.972029108,1.614682333,1.724408351,13.32860845,14.2434856,-3731.774932,-3731.473593,-3731.763084,8.199856065,-0.322400667,4.261128366,3.938727699,1.820360073,0.549341866,31.5
00006372_LB-C,FC(F)(F)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,24.20066643,-63.41195679,-0.30624,0.01983,-8.333219136,0.539602062,-3.896808537,8.872821198,0.855709612,1.16862074,13.07020622,2.96876374,1.614583865,1.726559935,13.32850998,14.24563718,-1617.771493,-1617.469797,-1617.757602,8.209570534,-0.377993557,4.293782046,3.915788488,1.785535377,0.560056111,31.3
00006373_LB-C,FC(F)(F)[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccccc3)N=C12,24.73356247,-62.15353012,-0.30734,0.02707,-8.363151676,0.736612598,-3.813269539,9.099764274,0.798978091,1.251598775,13.34226137,2.9388312,1.611553433,1.760400633,13.32547955,14.27947788,-1158.16026,-1157.858003,-1158.137285,8.22483613,-0.625181915,4.425009022,3.799827107,1.631486622,0.61293791,31.4
00006374_LB-C,FC(F)(F)[C@H]1CCN2[C]SC=C12,11.49790478,-180.4779816,-0.31543,0.03977,-8.583291902,1.082197378,-3.750547262,9.66548928,0.727671634,1.37424623,13.74437829,2.718690974,1.318108004,1.563849973,13.03203412,14.08292722,-1022.864219,-1022.525989,-1022.822979,9.203711822,-1.122198136,5.162954979,4.040756843,1.581237482,0.632416074,23.7
00006375_LB-C,FC(F)(F)[C@H]1C[C@H](C(F)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-21.34810448,-16.04996681,-0.31076,0.03335,-8.456214664,0.90750019,-3.774357237,9.363714854,0.760690216,1.314595585,13.54880527,2.845768212,1.642442397,2.437878436,13.35636851,14.95695568,-1623.534008,-1623.233929,-1623.505531,8.165569701,-0.774899038,4.470234369,3.695335331,1.527381126,0.654715436,53
00006376_LB-C,FC(F)(F)[C@H]1C[C@H](C(c2ccccc2)c2ccccc2)N2[C]SC=C12,-21.01524544,-15.44921494,-0.30215,0.03509,-8.22192451,0.954848026,-3.633538242,9.176772536,0.719348775,1.390146248,13.79650873,3.080058366,1.63889117,2.306655224,13.35281728,14.82573247,-1524.278911,-1523.9865,-1524.248362,7.956912685,-0.831281059,4.394096872,3.562815813,1.444398803,0.692329569,55
00006377_LB-C,FC(F)(F)[C@H]1C[C@H](C2CCCCC2)N2[C]SC=C12,-76.99065399,147.5584869,-0.31156,0.04042,-8.477983784,1.099884788,-3.689049498,9.577868572,0.710444401,1.407569683,13.85363391,2.823999092,1.565972704,1.735456917,13.27989882,14.25453416,-1257.555697,-1257.224527,-1257.517861,9.011599338,-1.02957053,5.020584934,3.991014404,1.586288867,0.630402205,32.8
00006378_LB-C,FC(F)(F)[C@H]1C[C@H](COc2ccccc2)N2[C]SC=C12,86.07313538,-32.65808105,-0.30817,0.03453,-8.385737138,0.939609642,-3.723063748,9.32534678,0.743200441,1.345532033,13.65023476,2.916245738,1.54538279,1.721249642,13.2593089,14.24032689,-1368.452021,-1368.144833,-1368.419935,8.359015543,-0.87310498,4.616060262,3.742955281,1.517496896,0.658979931,30.9
00006379_LB-C,FC(F)(F)[C@H]1C[C@H](Cc2ccccc2)N2[C]SC=C12,86.11663055,-32.69190598,-0.31631,0.03658,-8.607237934,0.995393012,-3.805922461,9.602630946,0.754222768,1.325868222,13.58576419,2.694744942,1.531378045,2.577246692,13.24530416,15.09632394,-1293.232321,-1292.923586,-1293.198284,8.401111579,-0.926194422,4.663653,3.737458579,1.497602483,0.667733936,41.5
00006380_LB-C,FC(F)(F)[C@H]1C[C@H](c2ccccc2)N2[C]SC=C12,88.75121307,-31.42704391,-0.31693,0.03164,-8.624109002,0.860968696,-3.881570153,9.485077698,0.7942258,1.25908778,13.36681513,2.677873874,1.485862577,1.619842144,13.19978869,14.13891939,-1253.916146,-1253.58328,-1253.884992,9.057749872,-0.847743956,4.952746914,4.105002958,1.70118215,0.58782653,26.2
00006381_LB-C,FC(F)(F)[C@H]1[C@H](C(F)(F)F)N(C2CCCCC2)[C]N1C1CCCCC1,35.48937607,147.8136292,-0.3025,0.07917,-8.2314485,2.154326538,-3.038560981,10.38577504,0.444495129,2.249743438,16.61481891,3.070534376,1.703357985,2.051820454,13.4172841,14.5708977,-1370.982731,-1370.68748,-1370.914157,8.034193061,-1.865994544,4.950093803,3.084099259,0.960756363,1.040846606,41.5
00006382_LB-C,FC(F)(F)[C@H]1[C@H](C(F)(F)F)N(Cc2ccccc2)[C]N1Cc1ccccc1,-7.316829681,-45.49947739,-0.31351,0.04038,-8.531046014,1.098796332,-3.716124841,9.629842346,0.717020245,1.394660761,13.8113102,2.770936862,1.661079353,1.918548435,13.37500547,14.43762568,-1442.328455,-1442.021735,-1442.2906,8.346280608,-1.030087547,4.688184078,3.658096531,1.427169881,0.700687433,33.1
00006383_LB-C,FC(F)(F)[C@H]1[C@H](C(F)(F)F)N(Cc2ccccn2)[C]N1Cc1ccccn1,9.013936996,-60.83420563,-0.30814,0.02548,-8.384920796,0.693346472,-3.845787162,9.078267268,0.814587104,1.2276158,13.26362982,2.91706208,1.642014767,2.358540855,13.35594088,14.8776181,-1474.403901,-1474.102082,-1474.379985,8.212917537,-0.650787842,4.431852689,3.781064847,1.612920417,0.619993392,32.7
00006384_LB-C,FC(F)(F)[C@H]1[C@H](C(F)(F)F)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,28.80472946,-107.7127914,-0.32978,0.00802,-8.973775492,0.218235428,-4.377770032,9.19201092,1.042474308,0.959256254,12.38377534,2.328207384,1.611756805,2.173880676,13.32568292,14.69295792,-4121.339057,-4121.020519,-4121.333493,8.667864933,-0.15140423,4.409634581,4.258230352,2.056012283,0.486378417,40.3
00006385_LB-C,FC(F)(F)[C@H]1[C@H](C(F)(F)F)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,24.83658409,-99.38748932,-0.31764,-0.00115,-8.643429096,-0.03129311,-4.337361103,8.612135986,1.092220407,0.91556612,12.24053109,2.65855378,1.623451302,1.72544218,13.33737742,14.24451943,-3202.133919,-3201.824893,-3202.144114,8.409030096,0.277420223,4.065804937,4.34322516,2.319787235,0.431074016,39.5
00006386_LB-C,FC(F)(F)[C@H]1[C@H](C(F)(F)F)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,24.88779068,-98.18724823,-0.30049,0.00953,-8.176753586,0.259324642,-3.958714472,8.436078228,0.928833271,1.076619487,12.76856719,3.12522929,1.612848059,1.745098485,13.32677417,14.26417573,-6510.92172,-6510.62736,-6510.921041,8.009947704,-0.018476541,4.014212122,3.995735582,1.988672042,0.502848121,37.7
00006387_LB-C,FC(F)(F)[C@H]1[C@H](C(F)(F)F)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,24.89221191,-98.35514069,-0.29985,0.01148,-8.15933829,0.312386872,-3.923475709,8.471725162,0.908531695,1.100677066,12.84744334,3.142644586,1.611822018,1.748266997,13.32574813,14.26734424,-2282.914846,-2282.620756,-2282.911318,8.002600626,-0.096001819,4.049301223,3.953299403,1.929786809,0.518191955,37.7
00006388_LB-C,FC(F)(F)[C@H]1[C@H](C(F)(F)F)N(c2ccccc2)[C]N1c1ccccc1,24.91992569,-97.10734558,-0.29542,0.02477,-8.038791788,0.674026378,-3.682382705,8.712818166,0.778160529,1.285081886,13.45204046,3.263191088,1.604744692,1.776604417,13.31867081,14.29568166,-1363.693515,-1363.404146,-1363.675527,7.874135607,-0.489478663,4.181807135,3.692328472,1.630071534,0.61347001,37.5
00006389_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccccc3)=C2Cc2ccccc2)cc(C(F)(F)F)c1,-132.9486389,-100.9472885,-0.31457,-0.0059,-8.559890098,-0.16054726,-4.360218679,8.399342838,1.131725856,0.883606215,12.13574605,2.742092778,1.856702785,1.920891691,13.5706289,14.43996894,-2577.437106,-2577.137567,-2577.451325,8.150875545,0.386918897,3.881978324,4.268897221,2.347190267,0.426041303,34.1
00006390_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccccc3)=N2)cc(C(F)(F)F)c1,-26.42315674,-132.0007935,-0.33758,-0.01278,-9.186024412,-0.347761692,-4.766893052,8.83826272,1.285505426,0.777904145,11.78918696,2.115958464,1.765901555,1.803339595,13.47982767,14.32241684,-2323.103738,-2322.774389,-2323.123465,8.962047379,0.536799288,4.212624045,4.749423333,2.677312496,0.373508883,35.2
00006391_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cl)=C2Cl)cc(C(F)(F)F)c1,14.28139114,-105.1386871,-0.33455,-0.01009,-9.10357387,-0.274563026,-4.689068448,8.829010844,1.245177025,0.80309866,11.87179072,2.198409006,1.664339376,1.711689075,13.37826549,14.23076632,-2955.89114,-2955.565178,-2955.904788,8.869882367,0.371381187,4.24925059,4.620631777,2.512235695,0.398051824,36.1
00006392_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cl)=N2)cc(C(F)(F)F)c1,15.11009789,-105.7208633,-0.34852,-0.01602,-9.483717128,-0.435926628,-4.959821878,9.0477905,1.359438697,0.735597715,11.65047939,1.818265748,1.667625783,1.685080117,13.3815519,14.20415736,-2512.325834,-2511.984613,-2512.346648,9.285101119,0.56637808,4.35936152,4.9257396,2.782851398,0.359343658,37.4
00006393_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)=C2c2ccccc2)cc(C(F)(F)F)c1,164.1669922,-40.37319183,-0.30787,-0.00196,-8.377573718,-0.053334344,-4.215454031,8.324239374,1.067367953,0.93688404,12.31042489,2.924409158,1.811740484,1.89031412,13.5256666,14.40939137,-2498.802353,-2498.508115,-2498.812599,8.006627913,0.278808004,3.863909954,4.142717959,2.220821951,0.450283734,36.8
00006395_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=C2)cc(C(F)(F)F)c1,12.38638306,-104.1364899,-0.34168,-0.00773,-9.297591152,-0.210344122,-4.753967637,9.08724703,1.243512376,0.804173741,11.87531553,2.004391724,1.666234837,2.157148853,13.38016095,14.6762261,-2036.687823,-2036.359139,-2036.699589,8.943951798,0.320169332,4.311891233,4.632060565,2.488001659,0.401928992,39.8
00006396_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc(C(F)(F)F)c1,10.61133575,-102.5641556,-0.31526,-0.01002,-8.578665964,-0.272658228,-4.425662096,8.306007736,1.179055306,0.848136635,12.01945405,2.723316912,1.68831196,1.838183457,13.40223807,14.3572607,-2037.906997,-2037.600006,-2037.923415,8.353654897,0.446756765,3.953449066,4.400205831,2.448724017,0.408375951,43.3
00006397_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C2)cc(C(F)(F)F)c1,14.95419598,-105.5746078,-0.34876,-0.0163,-9.490247864,-0.44354582,-4.966896842,9.046702044,1.363483849,0.733415362,11.64332424,1.811735012,1.666552955,1.688013892,13.38047907,14.20709114,-2052.723337,-2052.381039,-2052.744284,9.314407797,0.569997196,4.372205301,4.942202497,2.793254643,0.358005312,39
00006398_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=N2)cc(C(F)(F)F)c1,15.70744896,-105.9672775,-0.35955,-0.02594,-9.78385887,-0.705863716,-5.244861293,9.077995154,1.515123632,0.660012146,11.40266148,1.518124006,1.660331069,1.659464729,13.37425718,14.17854198,-2068.733432,-2068.37724,-2068.763291,9.692482989,0.812505193,4.439988898,5.252494091,3.106842698,0.321870174,38.6
00006399_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc(C(F)(F)F)c1,10.2589159,-106.0087509,-0.33262,-0.01683,-9.051055868,-0.457967862,-4.754511865,8.593088006,1.31532361,0.760269178,11.73136825,2.250927008,1.744611475,1.789915504,13.45853759,14.30899275,-2712.104213,-2711.780524,-2712.128272,8.808030855,0.654679073,4.076675891,4.731354964,2.745584931,0.364221113,43.1
00006400_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1,-131.4134216,-88.8351593,-0.30075,-0.00528,-8.18382855,-0.143676192,-4.163752371,8.040152358,1.078140876,0.927522574,12.27973201,3.118154326,1.869566146,1.964876011,13.58349226,14.48395326,-2578.656882,-2578.36969,-2578.672287,7.814896389,0.419191617,3.697852386,4.117044003,2.291877765,0.436323444,49.6
00006401_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](Cl)[C@@H]2Cl)cc(C(F)(F)F)c1,12.16298008,-103.8392029,-0.33465,-0.02273,-9.10629501,-0.618515122,-4.862405066,8.487779888,1.392766032,0.717995684,11.59276866,2.195687866,1.710185868,1.753603616,13.42411198,14.27268086,-2957.122598,-2956.796665,-2957.154778,8.869093236,0.875662852,3.996715192,4.872378044,2.969947402,0.3367063,43.4
00006402_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc(C(F)(F)F)c1,163.8024139,-39.68942642,-0.31141,-0.00838,-8.473902074,-0.228031532,-4.350966803,8.245870542,1.147902579,0.871154067,12.09491994,2.828080802,1.835034311,1.94824544,13.54896043,14.46732269,-2500.016759,-2499.71906,-2500.03485,8.100806569,0.492281437,3.804262566,4.296544003,2.426263967,0.412156308,44.3
00006403_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]3CCCC[C@H]32)cc(C(F)(F)F)c1,151.8174744,-8.913571358,-0.31793,-0.00071,-8.651320402,-0.019320094,-4.335320248,8.632000308,1.088681707,0.918542117,12.25028832,2.650662474,1.76083856,1.881224017,13.47476467,14.40030126,-2193.962229,-2193.655351,-2193.969341,8.350580009,0.193527477,4.078526266,4.272053743,2.237382083,0.446950929,39.6
00006404_LB-C,FC(F)(F)c1cc(N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc32)cc(C(F)(F)F)c1,9.199885368,-103.4683914,-0.3315,-0.00547,-9.0205791,-0.148846358,-4.584712729,8.871732742,1.184638414,0.844139434,12.00634867,2.281403776,1.716365528,1.774466224,13.43029164,14.29354347,-2190.336248,-2190.011983,-2190.347893,8.823704621,0.316876753,4.253413934,4.570290687,2.455387283,0.407267728,37.4
00006405_LB-C,FC(F)(F)c1cc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(F)(F)F)c1,-11.78742599,-88.29489899,-0.31854,0.00535,-8.667919356,0.14558099,-4.261169183,8.813500346,1.030099398,0.970780103,12.4215579,2.63406352,1.683587997,1.845621059,13.39751411,14.3646983,-1592.555481,-1592.246205,-1592.555555,8.415832946,0.002013644,4.206909651,4.208923295,2.105468951,0.474953572,34.6
00006406_LB-C,FC(F)(F)c1cc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(F)(F)F)c1,-128.8311462,-45.73049927,-0.3105,0.00818,-8.4491397,0.222589252,-4.113275224,8.671728952,0.975528246,1.025085644,12.59960624,2.852843176,1.785854108,1.883210375,13.49978022,14.40228762,-1862.929076,-1862.632335,-1862.928506,8.074738047,-0.015510498,4.045124273,4.029613775,2.007081375,0.498235902,32.5
00006407_LB-C,FC(F)(F)c1cc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(F)(F)F)c1,-11.20215321,-87.57363129,-0.31468,0.00461,-8.562883352,0.125444554,-4.218719399,8.688327906,1.024224313,0.976348625,12.43981508,2.739099524,1.68456386,1.796848261,13.39848997,14.31592551,-2052.157847,-2051.85242,-2052.158851,8.311096268,0.027320246,4.141888011,4.169208257,2.098354354,0.476563931,40
00006408_LB-C,FC(F)(F)c1cc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(F)(F)F)c1,-70.45422363,-104.6648865,-0.30488,0.00629,-8.296211632,0.171159706,-4.062525963,8.467371338,0.974571478,1.026092003,12.60290573,3.005771244,1.76401796,1.870435211,13.47794407,14.38951246,-1823.614789,-1823.322177,-1823.615844,7.962382177,0.028708027,3.966837075,3.995545102,2.012230445,0.496960973,37.1
00006409_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-97.07951355,-118.9375839,-0.32511,0.01102,-8.846698254,0.299869628,-4.273414313,9.146567882,0.998301774,1.001701115,12.52293678,2.455284622,1.763416299,1.827004885,13.47734241,14.34608213,-1864.885439,-1864.569434,-1864.881389,8.598938457,-0.11020617,4.354572313,4.244366143,2.068474544,0.483448057,37.5
00006410_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-94.07479095,-116.0383987,-0.32541,0.0095,-8.854861674,0.2585083,-4.298176687,9.113369974,1.013583498,0.986598541,12.47342087,2.447121202,1.764580862,1.831834377,13.47850698,14.35091162,-1765.636471,-1765.319182,-1765.634347,8.633877895,-0.057797014,4.345837454,4.28804044,2.115506046,0.472700138,34.3
00006412_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc(C(F)(F)F)c1,-1.33389616,-50.83558655,-0.31858,0.00764,-8.669007812,0.207895096,-4.230556358,8.876902908,1.008099744,0.991965335,12.49101665,2.632975064,1.691101916,1.761690063,13.40502803,14.28076731,-1609.797014,-1609.474765,-1609.795238,8.768846439,-0.048327446,4.408586943,4.360259496,2.15623091,0.463772222,35.2
00006413_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc(C(F)(F)F)c1,-2.602389336,-44.09608459,-0.32601,0.0096,-8.871188514,0.26122944,-4.304979537,9.132417954,1.01467371,0.985538494,12.46994535,2.430794362,1.682150074,1.761510552,13.39607619,14.2805878,-1534.588343,-1534.270135,-1534.585128,8.658885171,-0.087484651,4.373184911,4.28570026,2.099982861,0.476194363,34.3
00006414_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc(C(F)(F)F)c1,13.30112362,-61.73336792,-0.32727,0.01014,-8.905474878,0.275923596,-4.314775641,9.181398474,1.013859102,0.986330347,12.47254155,2.396507998,1.654347175,1.733804081,13.36827329,14.25288133,-1495.263956,-1494.94447,-1495.259813,8.69366134,-0.11273683,4.403199085,4.290462255,2.090305935,0.478398871,38.2
00006415_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-73.48926544,-109.0967026,-0.32964,0.00796,-8.969965896,0.216602744,-4.376681576,9.18656864,1.042573259,0.959165211,12.38347684,2.33201698,1.772660786,2.331781765,13.4865869,14.85085901,-1940.096186,-1939.777581,-1940.095404,8.669688097,-0.021279315,4.345483706,4.324204391,2.151514639,0.464788843,39.3
00006416_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-73.96437073,-110.3382111,-0.31946,0.00561,-8.692953844,0.152655954,-4.270148945,8.845609798,1.030690502,0.970223358,12.41973253,2.609029032,1.772167258,1.827020319,13.48609337,14.34609756,-1840.848168,-1840.534729,-1840.85009,8.529114005,0.052300311,4.238406847,4.290707158,2.171826417,0.460441954,36.5
00006417_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc(C(F)(F)F)c1,13.99600887,128.9057465,-0.3315,0.00738,-9.0205791,0.200820132,-4.409879484,9.221399232,1.05445153,0.948360329,12.34805152,2.281403776,1.718603473,1.777820109,13.43252959,14.29689735,-1574.121469,-1573.797598,-1574.120104,8.812983329,-0.037143561,4.425063445,4.387919884,2.175544051,0.459655137,35.6
00006418_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc(C(F)(F)F)c1,-0.624115467,-51.32278061,-0.30979,0.00311,-8.429819606,0.084627454,-4.172596076,8.51444706,1.022412723,0.978078595,12.44548703,2.87216327,1.700194474,1.823633977,13.41412059,14.34271122,-1685.01682,-1684.70865,-1685.01976,8.385737138,0.080001516,4.152867811,4.232869327,2.157206003,0.463562589,34.9
00006419_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc(C(F)(F)F)c1,-1.316434383,-50.84919357,-0.33121,0.00635,-9.012687794,0.17279239,-4.419947702,9.185480184,1.063414067,0.940367474,12.32184582,2.289295082,1.693189807,1.757583254,13.40711592,14.2766605,-1609.803039,-1609.478018,-1609.802809,8.844276439,-0.006258622,4.425267531,4.419008909,2.206379569,0.453231173,35.4
00006420_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc(C(F)(F)F)c1,13.99807262,-60.2833252,-0.32851,0.00704,-8.939217014,0.191568256,-4.373824379,9.13078527,1.047573628,0.954586841,12.36846601,2.362765862,1.665226249,1.742265182,13.37915236,14.26134243,-1570.481223,-1570.15643,-1570.480214,8.83807224,-0.027456303,4.432764271,4.405307969,2.189010865,0.456827335,41.4
00006421_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc(C(F)(F)F)c1,-10.95011902,-85.13247681,-0.33059,0.00626,-8.995816726,0.170343364,-4.412736681,9.16616009,1.062181155,0.941458993,12.32542452,2.30616615,1.675204777,1.740642634,13.38913089,14.25971988,-1608.598332,-1608.273706,-1608.598426,8.833527936,0.002557872,4.415485032,4.418042904,2.210301129,0.452427041,38.5
00006422_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc(C(F)(F)F)c1,-2.809623718,-43.07831573,-0.32469,0.01148,-8.835269466,0.312386872,-4.261441297,9.147656338,0.992597517,1.007457689,12.54181051,2.46671341,1.690536032,1.764648206,13.40446215,14.28372545,-1572.698859,-1572.381808,-1572.69386,8.627401581,-0.136029789,4.381715685,4.245685896,2.056939567,0.486159154,42.5
00006423_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-63.12982559,-109.5103607,-0.32074,0.01092,-8.727784436,0.297148488,-4.215317974,9.024932924,0.984434221,1.015811904,12.56920098,2.57419844,1.749884655,1.81653472,13.46381077,14.33561197,-1900.77712,-1900.464528,-1900.773436,8.506065949,-0.100246798,4.303156373,4.202909576,2.052499069,0.48721094,38.3
00006424_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-60.83776855,-108.4621735,-0.31763,0.0119,-8.643156982,0.32381566,-4.159670661,8.966972642,0.964810572,1.036472888,12.63694092,2.658825894,1.751239536,1.809311854,13.46516565,14.3283891,-1801.524856,-1801.214601,-1801.519282,8.442472907,-0.151676344,4.297074625,4.145398282,1.999537873,0.500115558,51.1
00006425_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc(C(F)(F)F)c1,10.11236668,127.4219284,-0.32158,0.00953,-8.750642012,0.259324642,-4.245658685,9.009966654,1.000315449,0.999684651,12.51632552,2.551340864,1.693198239,1.766243423,13.40712435,14.28532067,-1534.8004,-1534.485506,-1534.79718,8.568706592,-0.087620708,4.32816365,4.240542942,2.077348028,0.481382988,41.1
00006426_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc(C(F)(F)F)c1,14.35028648,-58.80183029,-0.31674,0.01056,-8.618938836,0.287352384,-4.165793226,8.90629122,0.974245776,1.026435038,12.60403042,2.68304404,1.674017521,1.759365593,13.38794364,14.27844284,-1645.693884,-1645.378842,-1645.689202,8.572733879,-0.127403775,4.350068827,4.222665052,2.049496324,0.487924759,33.6
00006427_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc(C(F)(F)F)c1,13.84522152,-60.16220856,-0.32169,0.00952,-8.753635266,0.259052528,-4.247291369,9.012687794,1.000782696,0.999217916,12.51479526,2.54834761,1.6659519,1.744167298,13.37987801,14.26324454,-1570.478206,-1570.162914,-1570.474404,8.579536729,-0.103457743,4.341497236,4.238039493,2.068523572,0.483436599,33.1
00006428_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc(C(F)(F)F)c1,22.28882408,-69.66870117,-0.32266,0.01006,-8.780030324,0.273746684,-4.25314182,9.053777008,0.998987236,1.001013791,12.52068329,2.521952552,1.637181427,1.717321627,13.35110754,14.23639887,-1531.157359,-1530.841368,-1531.15329,8.598557497,-0.110723187,4.354640342,4.243917155,2.068004635,0.48355791,34
00006429_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-97.763237,-116.9764938,-0.33311,0.00437,-9.064389454,0.118913818,-4.472737818,9.183303272,1.089225902,0.918083198,12.24878369,2.237593422,1.788778438,1.836373426,13.50270455,14.35545067,-2201.98893,-2201.665099,-2201.991847,8.811894873,0.079375654,4.36625961,4.445635264,2.263226957,0.441846982,37.2
00006430_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-97.44844055,-116.4654236,-0.33257,0.0027,-9.049695298,0.07347078,-4.488112259,9.123166078,1.103956208,0.905833033,12.2086198,2.252287578,1.789522049,1.839796125,13.50344816,14.35887337,-2102.740224,-2102.415132,-2102.745278,8.846208449,0.137526416,4.354341017,4.491867432,2.316868724,0.431617031,34.3
00006431_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc(C(F)(F)F)c1,14.86814404,127.2331848,-0.33436,0.00391,-9.098403704,0.106396574,-4.496003565,9.204800278,1.098016657,0.910732996,12.22468502,2.203579172,1.736999084,1.792071445,13.4509252,14.31114869,-1836.008757,-1835.682382,-1836.011195,8.881120675,0.066341393,4.407389641,4.473731034,2.270535509,0.440424735,33.7
00006432_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc(C(F)(F)F)c1,-4.752629757,-50.33727264,-0.31484,-0.00073,-8.567237176,-0.019864322,-4.293550749,8.547372854,1.07837685,0.92731961,12.27906656,2.7347457,1.719777822,1.82229898,13.43370394,14.34137623,-1946.902386,-1946.589029,-1946.909511,8.52688267,0.193881225,4.166500722,4.360381947,2.281642557,0.438280745,36.7
00006433_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc(C(F)(F)F)c1,-4.894679546,-50.18647003,-0.3349,0.00283,-9.11309786,0.077008262,-4.518044799,9.190106122,1.110581779,0.900428964,12.1909018,2.188885016,1.712797308,1.769686405,13.42672342,14.28876365,-1871.687086,-1871.359618,-1871.690602,8.910862735,0.095675282,4.407593726,4.503269009,2.300510553,0.434686117,33.2
00006434_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc(C(F)(F)F)c1,13.08977985,-64.352211,-0.33562,0.00289,-9.132690068,0.078640946,-4.527024561,9.211331014,1.112431599,0.898931675,12.18599273,2.169292808,1.687005183,1.746133321,13.4009313,14.26521057,-1832.367224,-1832.039613,-1832.370695,8.914753965,0.094450769,4.410151598,4.504602367,2.300537979,0.434680935,38
00006435_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-135.9148865,-38.87239075,-0.32002,0.01137,-8.708192228,0.309393618,-4.199399305,9.017585846,0.977809074,1.022694539,12.59176667,2.593790648,1.850612615,2.237105194,13.56453873,14.75618244,-2135.254998,-2134.947753,-2135.251723,8.360566593,-0.089117335,4.224841964,4.135724629,2.024243552,0.494011701,49
00006436_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-123.0904617,-16.55049706,-0.32433,0.00859,-8.825473362,0.233745926,-4.295863718,9.059219288,1.018545004,0.981792652,12.45766408,2.476509514,1.852373707,1.907106339,13.56629982,14.42618358,-2036.007129,-2035.692537,-2036.007288,8.560488749,0.004326613,4.278081068,4.282407681,2.143369334,0.466555149,34.4
00006437_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc(C(F)(F)F)c1,-31.73264503,74.45918274,-0.32347,0.01231,-8.802071558,0.334972334,-4.233549612,9.137043892,0.980784515,1.019591954,12.58159441,2.499911318,1.805617448,1.865338341,13.51954356,14.38441559,-1769.273249,-1768.958571,-1769.268376,8.562828929,-0.132601152,4.347715041,4.215113889,2.043278472,0.489409551,36.4
00006438_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc(C(F)(F)F)c1,-37.72396851,-80.79431152,-0.31028,0.00659,-8.443153192,0.179323126,-4.131915033,8.622476318,0.990012684,1.010088069,12.55043459,2.858829684,1.792358381,1.897312437,13.5062845,14.41638968,-1880.169057,-1879.860013,-1880.169638,8.409519902,0.015809823,4.196855039,4.212664863,2.114267121,0.472977132,35.2
00006439_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc(C(F)(F)F)c1,-67.27385712,-74.41742706,-0.32561,0.00902,-8.860303954,0.245446828,-4.307428563,9.105750782,1.018803461,0.981543583,12.45684748,2.441678922,1.787201758,1.85130431,13.50112787,14.37038156,-1804.95453,-1804.63808,-1804.952952,8.61104753,-0.042939589,4.32699356,4.28405397,2.120770249,0.471526796,33.4
00006440_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc(C(F)(F)F)c1,-63.54491043,-102.7836838,-0.32725,0.0084,-8.90493065,0.22857576,-4.338177445,9.13350641,1.030260598,0.97062821,12.42105989,2.397052226,1.765623543,1.826130039,13.47954966,14.34520728,-1765.634534,-1765.317026,-1765.633648,8.639837191,-0.0241093,4.331973246,4.307863945,2.141944412,0.466865524,33.8
00006441_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-97.10076141,-119.178009,-0.33202,0.00227,-9.034729028,0.061769878,-4.486479575,9.096498906,1.106387149,0.903842747,12.20209437,2.267253848,1.766514412,1.819267764,13.48044053,14.33834501,-2324.490024,-2324.167384,-2324.494726,8.779486096,0.127948003,4.325769047,4.453717049,2.292724755,0.436162255,37.4
00006442_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-64.22897339,-103.4146042,-0.32185,0.00396,-8.75798909,0.107757144,-4.325115973,8.865746234,1.054994565,0.947872182,12.34645106,2.543993786,1.764942164,1.916530779,13.47886828,14.43560802,-2225.234865,-2224.923112,-2225.237757,8.483235584,0.078695369,4.202270108,4.280965476,2.180567282,0.45859626,49.2
00006443_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)cc(C(F)(F)F)c1,13.594697,128.1903534,-0.33316,-0.00032,-9.065750024,-0.008707648,-4.537228836,9.057042376,1.136488307,0.879903466,12.12360607,2.236232852,1.711395257,1.772662718,13.42532137,14.29173996,-1958.508466,-1958.183417,-1958.514428,8.845038359,0.162234367,4.341401996,4.503636363,2.335966642,0.428088305,41.8
00006444_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc(C(F)(F)F)c1,-1.729318261,-52.80909729,-0.31754,-0.0018,-8.640707956,-0.04898052,-4.344844238,8.591727436,1.098595806,0.910252883,12.2231109,2.66127492,1.693525328,1.799190123,13.40745144,14.31826737,-2069.403837,-2069.087027,-2069.411589,8.620843634,0.210942773,4.204950431,4.415893203,2.318708996,0.431274473,33.3
00006445_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc(C(F)(F)F)c1,-2.360831499,-48.90258026,-0.33417,-0.00133,-9.093233538,-0.036191162,-4.56471235,9.057042376,1.150298186,0.869339804,12.08897162,2.208749338,1.685782091,1.749254368,13.39970821,14.26833161,-1994.190471,-1993.864228,-1994.19756,8.87752877,0.192901615,4.342313578,4.535215192,2.368343105,0.422236119,35
00006446_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc(C(F)(F)F)c1,13.94455242,-63.08100128,-0.33421,-0.00166,-9.094321994,-0.045170924,-4.569746459,9.04915107,1.153842086,0.866669722,12.08021738,2.207660882,1.657754175,1.722220767,13.37168029,14.24129801,-1954.86963,-1954.543511,-1954.877113,8.874154557,0.203622906,4.335265825,4.538888731,2.376037796,0.420868726,38.1
00006447_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-135.5485992,-38.86024475,-0.32404,0.01072,-8.817582056,0.291706208,-4.262937924,9.109288264,0.997478574,1.002527799,12.52564718,2.48440082,1.832551806,1.891677505,13.54647792,14.41075475,-2095.936322,-2095.622119,-2095.933897,8.549903514,-0.065987645,4.30794558,4.241957935,2.088490533,0.478814715,37
00006448_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1,-135.5897217,-38.35692978,-0.31613,0.01255,-8.602339882,0.34150307,-4.130418406,8.943842952,0.953748646,1.04849428,12.67635475,2.699642994,1.830886301,2.027213033,13.54481242,14.54629028,-1996.68147,-1996.377209,-1996.676942,8.279367775,-0.123213219,4.201290497,4.078077278,1.979238795,0.505244745,49.8
00006449_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc(C(F)(F)F)c1,-28.85639954,72.30757904,-0.32479,0.01089,-8.837990606,0.296332146,-4.27082923,9.134322752,0.998431017,1.001571448,12.52251165,2.46399227,1.785610304,1.851038594,13.49953642,14.37011584,-1729.95447,-1729.63855,-1729.951052,8.596625488,-0.093008565,4.344817027,4.251808461,2.080395455,0.480677843,37.6
00006451_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc(C(F)(F)F)c1,-63.15256119,-102.4569855,-0.32546,0.00938,-8.856222244,0.255242932,-4.300489656,9.111465176,1.01488679,0.985331576,12.46926695,2.445760632,1.764522484,1.830258958,13.4784486,14.3493362,-1765.634493,-1765.317544,-1765.632505,8.624626019,-0.054096263,4.339361141,4.285264878,2.1159215,0.472607325,33.2
00006452_LB-C,FC(F)(F)c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc(C(F)(F)F)c1,-31.4185257,-109.5634995,-0.3269,0.00929,-8.89540666,0.252793906,-4.321306377,9.148200566,1.020620868,0.979795761,12.451117,2.406576216,1.741543368,1.807464774,13.45546948,14.32654202,-1726.313741,-1725.995816,-1726.31207,8.651184345,-0.045470249,4.348327297,4.302857048,2.128931139,0.469719279,38.2
00006453_LB-C,FC(F)(F)c1cc(N2[C]N3C=CC=CC3=N2)cc(C(F)(F)F)c1,35.71003723,-116.7199097,-0.31745,-0.02179,-8.63825893,-0.592936406,-4.615597668,8.045322524,1.323983083,0.75529666,11.71506515,2.663723946,1.549687309,1.676373373,13.26361342,14.19545062,-1301.094346,-1300.779516,-1301.118219,8.566965062,0.649617752,3.958673655,4.608291407,2.682255667,0.372820538,32.8
00006454_LB-C,FC(F)(F)c1cc(N2[C]N3CCCC3=N2)cc(C(F)(F)F)c1,96.32519531,-21.44193459,-0.32758,0.00975,-8.913910412,0.26531115,-4.324299631,9.179221562,1.018581324,0.981757643,12.4575493,2.388072464,1.546781063,1.64974029,13.26070718,14.16881754,-1264.212631,-1263.890696,-1264.207206,8.760302059,-0.147621845,4.453961952,4.306340107,2.081805516,0.480352268,31.7
00006455_LB-C,FC(F)(F)c1cc(N2[C]N3CCOC3=N2)cc(C(F)(F)F)c1,104.0349121,-79.87763977,-0.32364,0.00918,-8.806697496,0.249800652,-4.278448422,9.056498148,1.010607003,0.989504325,12.48294789,2.49528538,1.524617683,1.624120186,13.2385438,14.14319743,-1300.105404,-1299.785893,-1300.100437,8.694341625,-0.135159024,4.414750325,4.279591301,2.074285107,0.482093805,31.6
00006456_LB-C,FC(F)(F)c1cc(N2[C]N3CCOCC3=N2)cc(C(F)(F)F)c1,95.34467316,-21.21293831,-0.33315,0.00604,-9.06547791,0.164356856,-4.450560527,9.229834766,1.07301428,0.931954047,12.29426121,2.236504966,1.562256146,1.644086023,13.27618226,14.16316327,-1339.430676,-1339.103156,-1339.429066,8.912277728,-0.043810354,4.478044041,4.434233687,2.195425973,0.45549247,32.6
00006458_LB-C,FC(F)(F)c1cc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc(C(F)(F)F)c1,-1.352388263,-47.94414139,-0.32499,0.01023,-8.843432886,0.278372622,-4.282530132,9.121805508,1.005286964,0.994740841,12.50011654,2.45854999,1.682339808,1.763454579,13.39626592,14.28253182,-1534.580952,-1534.262468,-1534.576603,8.666395518,-0.118342379,4.392368948,4.27402657,2.079436328,0.480899553,31.4
00006459_LB-C,FC(F)(F)c1cc(N2[C]N3CC[C@@H](Cl)C3=N2)cc(C(F)(F)F)c1,96.6962738,-22.2570858,-0.33529,0.00075,-9.123710306,0.02040855,-4.551650878,9.144118856,1.132833357,0.882742368,12.13291381,2.17827257,1.551858615,1.630186524,13.26578473,14.14926377,-1723.816348,-1723.487321,-1723.819973,8.953285308,0.098641325,4.427321991,4.525963316,2.313401192,0.432263977,31.7
00006460_LB-C,FC(F)(F)c1cc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc(C(F)(F)F)c1,13.14504814,-61.70161438,-0.32769,0.00908,-8.916903666,0.247079512,-4.334912077,9.163983178,1.025289023,0.975334738,12.43649091,2.38507921,1.655170662,1.735386327,13.36909678,14.25446357,-1495.262096,-1494.94198,-1495.259145,8.710804522,-0.080300841,4.395552682,4.31525184,2.118208994,0.472096947,31.6
00006461_LB-C,FC(F)(F)c1cc(N2[C]OC(Cc3ccccc3)=N2)cc(C(F)(F)F)c1,34.63946152,-94.83351898,-0.34017,-0.00229,-9.256501938,-0.062314106,-4.659408022,9.194187832,1.180641701,0.846997018,12.01571766,2.045480938,1.616089027,1.645208135,13.33001514,14.16428538,-1437.699142,-1437.360125,-1437.705959,9.225127194,0.185500114,4.51981354,4.705313654,2.449213489,0.408294338,30
00006462_LB-C,FC(F)(F)c1cc(N2[C]OC(Cl)=N2)cc(C(F)(F)F)c1,17.80581856,-151.7047882,-0.35565,-0.01213,-9.67773441,-0.330074282,-5.003904346,9.347660128,1.339322267,0.746646289,11.68670369,1.624248466,1.468554226,1.47470152,13.18248034,13.99377877,-1626.926096,-1626.573078,-1626.941499,9.606114005,0.419137194,4.593488405,5.0126256,2.735003682,0.365630221,30.1
00006463_LB-C,FC(F)(F)c1cc(N2[C]OC(c3ccccc3)=N2)cc(C(F)(F)F)c1,34.16210175,-109.2259979,-0.33121,-0.01695,-9.012687794,-0.46123323,-4.736960512,8.551454564,1.311987027,0.762202659,11.73770743,2.289295082,1.586261864,1.630699794,13.30018798,14.14977704,-1398.385019,-1398.057334,-1398.406043,8.916767609,0.572092474,4.172337568,4.744430041,2.697482652,0.370716008,30
00006464_LB-C,FC(F)(F)c1cc(N2[C]OC=N2)cc(C(F)(F)F)c1,18.00283432,-151.7822876,-0.35548,-0.00815,-9.673108472,-0.22177291,-4.947440691,9.451335562,1.294905319,0.772257234,11.77067277,1.628874404,1.462896617,1.481065686,13.17682273,14.00014293,-1167.322748,-1166.969116,-1167.332719,9.622821805,0.271324869,4.675748468,4.947073337,2.617071339,0.382106512,30.1
00006465_LB-C,FC(F)(F)c1cc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc(C(F)(F)F)c1,-45.90346527,-52.57906342,-0.317,0.00021,-8.6260138,0.005714394,-4.310149703,8.631728194,1.076110719,0.929272409,12.28546909,2.675969076,1.733183009,2.680848972,13.44710912,15.19992622,-2015.012938,-2014.709503,-2015.020324,8.256891159,0.2009834,4.027953879,4.22893728,2.219974589,0.450455607,27.7
00006466_LB-C,FC(F)(F)c1cc(N2[C]SC(Cl)=C2Cl)cc(C(F)(F)F)c1,15.27773571,-148.9723816,-0.33845,-0.00963,-9.20969833,-0.262045782,-4.735872056,8.947652548,1.253316667,0.797882951,11.85469029,2.092284546,1.466429633,2.091884754,13.18035575,14.610962,-2393.471394,-2393.141384,-2393.485432,8.980034114,0.381993633,4.29902024,4.681013874,2.548474962,0.392391534,29.6
00006467_LB-C,FC(F)(F)c1cc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc(C(F)(F)F)c1,-25.65098572,-72.55757141,-0.30771,-0.0005,-8.373219894,-0.0136057,-4.193412797,8.359614194,1.051765696,0.950782102,12.35599164,2.928762982,1.680392593,2.033372084,13.39431871,14.55244933,-1936.378047,-1936.070406,-1936.38466,8.371342307,0.179948988,4.09569666,4.275645648,2.231750447,0.448078772,30.2
00006468_LB-C,FC(F)(F)c1cc(N2[C]SC=C2)cc(C(F)(F)F)c1,17.55683517,-146.4653015,-0.33118,-0.00504,-9.011871452,-0.137145456,-4.574508454,8.874725996,1.178973165,0.848195726,12.01964779,2.290111424,1.457689215,2.317862326,13.17161533,14.83693957,-1474.266898,-1473.942663,-1474.275299,8.822888279,0.228602971,4.297142654,4.525745625,2.383255004,0.41959421,31.3
00006469_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)=C2Cc2ccccc2)cc1,-131.0621796,-40.94715118,-0.30433,0.01564,-8.281245362,0.425586296,-3.927829533,8.706831658,0.885962049,1.128716518,12.93937463,3.020737514,1.80617143,1.906494409,13.52009754,14.42557165,-1903.228113,-1902.937558,-1903.219991,7.906408327,-0.221010991,4.063709659,3.842698668,1.816853847,0.550402005,33.3
00006470_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)=N2)cc1,1.071346283,-86.90486908,-0.3243,0.00138,-8.82465702,0.037551732,-4.393552644,8.862208752,1.089079787,0.918206372,12.24918753,2.477325856,1.706843936,1.77872464,13.42077005,14.29780189,-1648.893085,-1648.576872,-1648.897453,8.604598428,0.118859395,4.242869516,4.361728912,2.241959012,0.446038484,34.5
00006471_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)C(Cl)=C2Cl)cc1,33.64693069,-107.973671,-0.3229,0.00281,-8.78656106,0.076464034,-4.355048513,8.863025094,1.069975959,0.934600438,12.30293778,2.515421816,1.587077094,1.697579697,13.30100321,14.21665694,-2281.688944,-2281.374432,-2281.689362,8.558311837,0.011374365,4.273468736,4.284843101,2.14812387,0.465522503,34.7
00006472_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)C(Cl)=N2)cc1,34.81876373,-108.6740723,-0.33276,-0.00243,-9.054865464,-0.066123702,-4.560494583,8.988741762,1.156897783,0.8643806,12.07271217,2.247117412,1.581456196,1.659938519,13.29538231,14.17901576,-1838.124312,-1837.797728,-1838.130598,8.886807858,0.17105086,4.357878499,4.528929359,2.353347064,0.424926699,34.5
00006473_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)C(c3ccccc3)=C2c2ccccc2)cc1,-71.10096741,-104.2792969,-0.29921,0.0057,-8.141922994,0.15510498,-3.993409007,8.297027974,0.961025776,1.040554816,12.6503241,3.160059882,1.766418747,1.872996861,13.48034486,14.39207411,-1824.59771,-1824.312089,-1824.600569,7.772147279,0.077797393,3.847174943,3.924972336,2.002171472,0.499457721,34.9
00006474_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)C(c3ccccc3)=N2)cc1,2.400137663,-86.53625488,-0.31896,-0.00345,-8.679348144,-0.09387933,-4.386613737,8.585468814,1.120636537,0.892349988,12.16441374,2.622634732,1.682140739,1.75594484,13.39606685,14.27502209,-1609.579159,-1609.267806,-1609.589471,8.472351024,0.280603957,4.095873534,4.37647749,2.338152664,0.42768807,34.6
00006475_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)C=C2)cc1,34.49090576,-94.66529083,-0.32587,0.00341,-8.867378918,0.092790874,-4.387294022,8.960169792,1.074106255,0.931006589,12.29115484,2.434603958,1.590980619,1.686708268,13.30490673,14.20578551,-1362.485298,-1362.158569,-1362.48534,8.890753511,0.001142879,4.444805316,4.445948195,2.223545684,0.449732159,35.7
00006476_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)CC2)cc1,34.43870926,-92.6862793,-0.30002,0.00211,-8.163964228,0.057416054,-4.053274087,8.221380282,0.999164998,1.0008357,12.52009939,3.138018648,1.61659068,1.846662644,13.33051679,14.36573989,-1363.703406,-1363.410531,-1363.70728,7.969538775,0.105416964,3.932060906,4.037477869,2.07286051,0.48242513,37.7
00006477_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)N=C2)cc1,34.93847656,-108.3443909,-0.3321,-0.00348,-9.03690594,-0.094695672,-4.565800806,8.942210268,1.165625521,0.857908464,12.05149237,2.265076936,1.585070207,1.666107904,13.29899632,14.18518515,-1378.521657,-1378.194757,-1378.528933,8.89540666,0.197990146,4.348708257,4.546698403,2.376851372,0.420724666,35.1
00006478_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)N=N2)cc1,36.00266647,-109.0835114,-0.34265,-0.01126,-9.32398621,-0.306400364,-4.815193287,9.017585846,1.285603863,0.777844583,11.78899168,1.977996666,1.586628166,1.627095489,13.30055428,14.14617273,-1394.533018,-1394.192517,-1394.547526,9.265508911,0.394782991,4.43536296,4.830145951,2.630033903,0.380223236,34.7
00006479_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc1,10.65695667,-103.0473404,-0.31777,-0.00461,-8.646966578,-0.125444554,-4.386205566,8.521522024,1.128835859,0.885868386,12.1431629,2.655016298,1.681363835,1.773639845,13.39528995,14.29271709,-2037.902009,-2037.591971,-2037.913371,8.436568033,0.309175927,4.063696053,4.37287198,2.352785383,0.425028142,38
00006480_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc1,-124.6030655,-16.55538368,-0.29277,0.0066,-7.966681578,0.17959524,-3.893543169,8.146276818,0.930466687,1.074729503,12.76237061,3.335301298,1.825312965,1.973223732,13.53923908,14.49230098,-1904.447797,-1904.166669,-1904.450142,7.649886459,0.063810733,3.793037863,3.856848596,1.960866412,0.509978647,37.4
00006481_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)[C@@H](Cl)[C@@H]2Cl)cc1,34.45037079,-94.63586426,-0.3201,-0.01152,-8.71036914,-0.313475328,-4.511922234,8.396893812,1.212200767,0.824945856,11.94341982,2.591613736,1.639776772,1.737588077,13.35370289,14.25666532,-2282.920568,-2282.607958,-2282.941484,8.506555754,0.569153642,3.968701056,4.537854698,2.594315492,0.385458131,37.4
00006482_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1,-128.8212738,-45.72264099,-0.298,0.0022,-8.1089972,0.05986508,-4.02456606,8.16886228,0.991394604,1.008680092,12.54581833,3.192985676,1.787337628,1.947781495,13.50126374,14.46685874,-1825.812041,-1825.526593,-1825.819469,7.767439707,0.202126279,3.782656714,3.984782993,2.098854946,0.476450267,38.4
00006483_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)[C@@H]3CCCC[C@H]32)cc1,19.61263657,50.53844452,-0.3033,0.01046,-8.25321762,0.284631244,-3.984293188,8.537848864,0.929659945,1.075662134,12.76542837,3.048765256,1.702265249,1.888281897,13.41619136,14.40735914,-1519.757226,-1519.463776,-1519.752414,7.98518533,-0.130941257,4.058063293,3.927122037,1.900202926,0.526259583,36.6
00006484_LB-C,FC(F)(F)c1ccc(N2[C]N(c3ccc(C(F)(F)F)cc3)c3ccccc32)cc1,2.798770905,-86.43533325,-0.31906,0.00775,-8.682069284,0.21088835,-4.235590467,8.892957634,1.008676041,0.991398585,12.48915849,2.619913592,1.649652771,1.737479944,13.36357889,14.25655719,-1516.133149,-1515.820694,-1516.130846,8.502337987,-0.062667854,4.282502921,4.219835066,2.07904213,0.480990734,35.2
00006485_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-14.83167458,-83.73692322,-0.31035,0.01825,-8.44505799,0.49660805,-3.97422497,8.94166604,0.8831947,1.132253171,12.95097004,2.856924886,1.644135395,1.945385259,13.35806151,14.4644625,-1255.456143,-1255.154828,-1255.443168,8.199202991,-0.353067915,4.276135453,3.923067538,1.799575701,0.555686543,36.7
00006486_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-74.12892914,-96.15814972,-0.30324,0.0225,-8.251584936,0.6122565,-3.819664218,8.863841436,0.822997277,1.215070848,13.22249943,3.05039794,1.753828108,1.889716131,13.46775422,14.40879338,-1525.824219,-1525.534394,-1525.808539,7.886544005,-0.426674752,4.156609379,3.729934627,1.673528957,0.597539705,39.5
00006487_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-14.37385082,-83.57331085,-0.30981,0.01784,-8.430363834,0.485451376,-3.972456229,8.91581521,0.884967225,1.12998535,12.94353467,2.871619042,1.643071471,1.787213626,13.35699759,14.30629087,-1715.056107,-1714.755261,-1715.043424,8.186440844,-0.345122186,4.265781515,3.920659329,1.801729592,0.555022243,39.7
00006488_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-73.14559174,-98.352211,-0.2988,0.01836,-8.13076632,0.499601304,-3.815582508,8.630367624,0.843455952,1.185598368,13.12586977,3.171216556,1.730488415,1.864635513,13.44441453,14.38371276,-1486.509269,-1486.222536,-1486.497055,7.802406356,-0.33236004,4.067383198,3.735023158,1.714910707,0.58312074,32.1
00006489_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-92.97737122,-121.0074844,-0.31381,0.01874,-8.539209434,0.509941636,-4.014633899,9.04915107,0.89054129,1.12291256,12.92034553,2.762773442,1.733950767,1.832753881,13.44787688,14.35183113,-1527.783126,-1527.477208,-1527.770532,8.324457065,-0.342700372,4.333578718,3.990878347,1.837639399,0.544176404,34.9
00006490_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc1,-60.78318024,-97.49314117,-0.30973,0.01937,-8.428186922,0.527084818,-3.950551052,8.95527174,0.871378003,1.147607578,13.00131162,2.873795954,1.733335376,2.164470086,13.44726149,14.68354733,-1428.527761,-1428.228913,-1428.514246,8.132072467,-0.367762071,4.249917269,3.882155198,1.773108513,0.563981275,55
00006491_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc1,10.10349751,132.7070923,-0.31365,0.01965,-8.53485561,0.53470401,-4.0000758,9.06955962,0.882104924,1.133651987,12.95555625,2.767127266,1.679215519,1.786603227,13.39314163,14.30568047,-1161.810776,-1161.503712,-1161.770984,8.35564133,-1.082796029,4.719218679,3.63642265,1.401033793,0.713758658,35.3
00006492_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc1,14.93034554,-51.25887299,-0.3111,0.01886,-8.46546654,0.513207004,-3.976129768,8.978673544,0.880397748,1.135850248,12.96276356,2.836516336,1.65501459,1.778338567,13.3689407,14.29741581,-1272.699576,-1272.391387,-1272.685921,8.386254155,-0.371571667,4.378912911,4.007341244,1.833649603,0.545360465,31.2
00006493_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc1,9.664522171,-46.98440552,-0.31518,0.01801,-8.576489052,0.490077314,-4.043205869,9.066566366,0.901527273,1.109228783,12.87548135,2.725493824,1.646454755,1.763911905,13.36038087,14.28298915,-1197.482594,-1197.173847,-1197.469782,8.401438116,-0.348632457,4.375035286,4.026402829,1.852775885,0.539730686,32.7
00006494_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc1,26.71922302,-60.05688858,-0.31545,0.018,-8.58383613,0.4898052,-4.047015465,9.07364133,0.90252268,1.108005397,12.87147031,2.718146746,1.615953616,1.740249881,13.32987973,14.25932713,-1158.161745,-1157.852869,-1158.14897,8.404948386,-0.347625635,4.376287011,4.028661376,1.854324504,0.539279936,35.8
00006495_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-60.07194519,-108.0759125,-0.31651,0.01611,-8.612680214,0.438375654,-4.08715228,9.051055868,0.922810223,1.083646426,12.791606,2.689302662,1.742720783,2.166181812,13.4566469,14.68525906,-1602.995761,-1602.690221,-1602.985938,8.314171156,-0.267297582,4.290734369,4.023436787,1.88639545,0.530111542,48.6
00006496_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-61.35948181,-97.30058289,-0.30754,0.01654,-8.368593956,0.450076556,-3.9592587,8.818670512,0.888780765,1.125136861,12.92763822,2.93338892,1.741619203,2.038635468,13.45554532,14.55771271,-1503.742855,-1503.446577,-1503.732412,8.062139169,-0.28416865,4.17315391,3.88898526,1.81208346,0.551850962,61.6
00006497_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc1,11.0718689,134.0396118,-0.31909,0.01552,-8.682885626,0.422320928,-4.130282349,9.105206554,0.936784475,1.067481397,12.73860668,2.61909725,1.69057441,1.775932213,13.40450053,14.29500946,-1237.018824,-1236.706474,-1236.983448,8.49948079,-0.962630486,4.731055638,3.768425152,1.500830809,0.666297622,38.8
00006498_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc1,15.60530376,-50.46444321,-0.31158,0.01494,-8.478528012,0.406538316,-4.035994848,8.885066328,0.916664762,1.090911358,12.8154251,2.823454864,1.665622425,1.780619444,13.37954854,14.29969669,-1347.912005,-1347.597444,-1347.902388,8.559645195,-0.261692034,4.410668615,4.148976581,1.951405577,0.512451134,35.6
00006500_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc1,42.90011978,-48.23849869,-0.32124,0.01405,-8.741390136,0.38232017,-4.179534983,9.123710306,0.95731408,1.044589253,12.66355157,2.56059274,1.628028669,1.733117502,13.34195478,14.25219475,-1233.379171,-1233.064415,-1233.370401,8.564951418,-0.238643978,4.401797698,4.16315372,1.968723927,0.507943235,33.3
00006501_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-9.429317474,-73.06095123,-0.31941,0.01536,-8.691593274,0.417967104,-4.136813085,9.109560378,0.93930013,1.064622444,12.7292332,2.610389602,1.637559225,1.746661618,13.35148534,14.26573886,-1271.492634,-1271.180054,-1271.482627,8.505739412,-0.27230448,4.389021946,4.116717466,1.930653675,0.517959287,32.2
00006502_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc1,9.079048157,-37.00209808,-0.31413,0.01777,-8.547917082,0.483546578,-4.032185252,9.03146366,0.900104264,1.110982405,12.88123084,2.754065794,1.655316947,1.773643937,13.36924306,14.29272118,-1235.596845,-1235.289775,-1235.584459,8.355804598,-0.3370404,4.346422499,4.009382099,1.849238634,0.540763091,35.1
00006503_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-34.14551544,-130.5589752,-0.31036,0.01902,-8.445330104,0.517560828,-3.963884638,8.962890932,0.87652419,1.140869826,12.97922096,2.856652772,1.717883126,1.815917704,13.43180924,14.33499495,-1563.674942,-1563.371816,-1563.662567,8.248482836,-0.336741075,4.292611956,3.955870881,1.822773009,0.548614663,35.8
00006504_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-37.65299988,-120.5828781,-0.30888,0.01898,-8.405057232,0.516472372,-3.94429243,8.921529604,0.871904453,1.146914661,12.9990398,2.896925644,1.717182633,1.819656676,13.43110875,14.33873392,-1464.422335,-1464.120297,-1464.408696,8.218876833,-0.371136285,4.295006559,3.923870274,1.792402144,0.557910513,46.6
00006505_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc1,-0.675786674,132.1428986,-0.30944,0.01976,-8.420295616,0.537697264,-3.941299176,8.95799288,0.867037929,1.153352081,13.02014578,2.88168726,1.660377866,1.769808312,13.37430398,14.28888556,-1197.696173,-1197.39228,-1197.655434,8.26935398,-1.108565225,4.688959602,3.580394378,1.366958237,0.731551245,31.4
00006506_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc1,40.25302887,-45.4094696,-0.31303,0.0166,-8.517984542,0.45170924,-4.033137651,8.969693782,0.906731027,1.102862889,12.85460987,2.783998334,1.637580323,1.746245771,13.35150644,14.26532302,-1308.588177,-1308.280308,-1308.576756,8.377546507,-0.310781399,4.344163953,4.033382554,1.872417225,0.534069003,31.9
00006507_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc1,43.21570206,-48.01029205,-0.31108,0.01757,-8.464922312,0.478104298,-3.993409007,8.94302661,0.891606175,1.121571416,12.9159484,2.837060564,1.626245911,1.743971216,13.34017203,14.26304846,-1233.37609,-1233.0706,-1233.363397,8.312810586,-0.3453943,4.329102443,3.983708143,1.832935438,0.545572953,30.7
00006508_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc1,44.63502502,-79.70402527,-0.31207,0.0181,-8.491861598,0.49252634,-3.999667629,8.984387938,0.890285529,1.12323515,12.92140319,2.810121278,1.594194446,1.716849941,13.30812056,14.23592719,-1194.055279,-1193.749002,-1194.042513,8.334225958,-0.347380732,4.340803345,3.993422613,1.83692083,0.544389276,31.5
00006509_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-64.4286499,-106.4050064,-0.31964,0.01386,-8.697851896,0.377150004,-4.160350946,9.0750019,0.953637266,1.048616739,12.67675625,2.60413098,1.759505295,2.063882782,13.47343141,14.58296003,-1864.886916,-1864.576672,-1864.879714,8.442173582,-0.195976503,4.319075042,4.123098539,1.968007201,0.508128222,49.7
00006510_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-64.670784,-103.1327133,-0.31845,0.01375,-8.66547033,0.37415675,-4.14565679,9.03962708,0.95061832,1.051946905,12.68767466,2.636512546,1.759140635,1.965693855,13.47306675,14.4847711,-1765.631829,-1765.323085,-1765.624611,8.401356482,-0.196411885,4.298884183,4.102472298,1.957517142,0.51085121,47.6
00006511_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc1,13.93086815,128.1169739,-0.32309,0.01088,-8.791731226,0.296060032,-4.247835597,9.087791258,0.99276638,1.007286326,12.54124868,2.51025165,1.709756752,1.790514236,13.42368287,14.30959148,-1498.906165,-1498.589944,-1498.872976,8.604816119,-0.903119155,4.753967637,3.850848482,1.559648189,0.641170238,42.7
00006512_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc1,-1.777661204,-52.37945938,-0.31656,0.00781,-8.614040784,0.212521034,-4.200759875,8.826561818,0.999618192,1.000381954,12.51861172,2.687942092,1.687277703,1.761661088,13.40120382,14.28073833,-1609.800924,-1609.479758,-1609.798705,8.739376492,-0.060382097,4.399879294,4.339497198,2.13997188,0.46729586,31
00006513_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc1,-2.248020172,-47.89699936,-0.32322,0.01059,-8.795268708,0.288168726,-4.253549991,9.083437434,0.99591634,1.004100405,12.53080319,2.506714168,1.678175204,1.769356902,13.39210132,14.28843415,-1534.585279,-1534.268681,-1534.580299,8.615074817,-0.135512772,4.375293795,4.239781023,2.054232694,0.486799768,31.1
00006514_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc1,12.91171837,-61.99375534,-0.32454,0.00947,-8.831187756,0.257691958,-4.286747899,9.088879714,1.010917084,0.989200812,12.48195278,2.47079512,1.650004551,1.743295261,13.36393067,14.26237251,-1495.265168,-1494.947539,-1495.261274,8.643129771,-0.105961192,4.374545481,4.268584289,2.082594856,0.480170205,31.5
00006515_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-124.0657578,-17.28928185,-0.31332,0.01817,-8.525875848,0.494431138,-4.015722355,9.020306986,0.89387346,1.118726581,12.90662121,2.776107028,1.827223037,1.908962178,13.54114915,14.42803942,-1798.153959,-1797.849959,-1798.142893,8.2722656,-0.301121352,4.286693476,3.985572124,1.852801611,0.539723192,34.6
00006516_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-140.663269,-27.6301136,-0.31174,0.01947,-8.482881836,0.529805958,-3.976537939,9.012687794,0.877255173,1.139919183,12.97610414,2.81910104,1.826878797,2.3308381,13.54080491,14.84991535,-1698.898097,-1698.59814,-1698.885744,8.16224991,-0.336142424,4.249196167,3.913053743,1.801751319,0.555015551,45.3
00006517_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc1,-32.15660477,74.07887268,-0.31314,0.01815,-8.520977796,0.49388691,-4.013545443,9.014864706,0.893443637,1.119264784,12.90838579,2.78100508,1.779866959,1.871326744,13.49379307,14.39040399,-1432.181045,-1431.875986,-1432.169323,8.301082473,-0.318972031,4.310027252,3.991055221,1.847844671,0.541171028,34.8
00006518_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc1,-38.66044617,-80.49794769,-0.3095,0.01589,-8.4219283,0.432389146,-3.994769577,8.854317446,0.90115269,1.109689857,12.87699304,2.880054576,1.765316294,1.864600786,13.47924241,14.38367803,-1543.066319,-1542.756668,-1543.057157,8.426037221,-0.249310847,4.337674034,4.088363187,1.926690828,0.519024633,32.6
00006519_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc1,-51.16036606,-82.56446075,-0.31388,0.01884,-8.541114232,0.512662776,-4.014225728,9.053777008,0.889905295,1.12371508,12.92297671,2.760868644,1.757552151,1.851835785,13.47147827,14.37091303,-1467.850595,-1467.544865,-1467.838493,8.319341322,-0.329312363,4.324326842,3.99501448,1.845390193,0.541890817,32.5
00006520_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc1,-59.6157074,-97.29064941,-0.31599,0.01626,-8.598530286,0.442457364,-4.078036461,9.04098765,0.919721496,1.087285667,12.80353776,2.70345259,1.734799735,1.829509219,13.44872585,14.34858647,-1428.531618,-1428.223903,-1428.521761,8.373355951,-0.26822277,4.32078936,4.052566591,1.900497178,0.526178103,31.4
00006521_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-61.02800369,-107.4336929,-0.3204,0.01129,-8.71853256,0.307216706,-4.205657927,9.025749266,0.979838797,1.020576041,12.58482088,2.583450316,1.735564439,2.213688091,13.44949055,14.73276534,-1987.38781,-1987.078046,-1987.382794,8.42911211,-0.136492382,4.282802246,4.146309864,2.007083738,0.498235316,46.9
00006522_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-89.98664093,-119.1560974,-0.32175,0.00815,-8.75526795,0.22177291,-4.26674752,8.97704086,1.013983042,0.986209787,12.47214628,2.546714926,1.736715271,1.818440388,13.45064139,14.33751763,-1888.139431,-1887.826022,-1888.138115,8.528297663,-0.035810202,4.282053933,4.24624373,2.105366502,0.474976684,32
00006523_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)cc1,9.441758156,132.1823883,-0.32162,0.00663,-8.751730468,0.180411582,-4.285659443,8.93214205,1.028133944,0.972635916,12.42764244,2.550252408,1.676861102,1.773199484,13.39078722,14.29227673,-1621.408122,-1621.093458,-1621.406605,8.56244797,-0.041279694,4.301863832,4.260584138,2.109850277,0.473967281,39.5
00006524_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc1,11.04350567,-42.33465195,-0.30472,0.00958,-8.291857808,0.260685212,-4.015586298,8.55254302,0.942698171,1.060784916,12.71665132,3.010125068,1.655033789,1.783878848,13.3689599,14.30295609,-1732.299175,-1731.999366,-1732.295073,8.158222623,-0.111621163,4.134921893,4.02330073,1.957346376,0.510895778,41.5
00006525_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc1,8.425318718,-48.22922516,-0.32215,0.00864,-8.76615251,0.235106496,-4.265523007,9.001259006,1.010674535,0.989438207,12.48273111,2.535830366,1.648671385,1.7482004,13.3625975,14.26727765,-1657.086521,-1656.771211,-1657.08331,8.580026534,-0.087375805,4.33370117,4.246325364,2.080355612,0.480687049,31
00006526_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc1,22.74060631,-64.1302948,-0.32256,0.00539,-8.777309184,0.146669446,-4.315319869,8.92397863,1.043367894,0.958434706,12.38108178,2.524673692,1.618557596,1.724477414,13.33248371,14.24355466,-1617.767808,-1617.452282,-1617.767742,8.585904196,-0.001795952,4.293850074,4.292054122,2.14512946,0.466172331,35.8
00006527_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-126.0106125,-43.57059097,-0.31038,0.01818,-8.445874332,0.494703252,-3.97558554,8.940577584,0.883907121,1.131340586,12.947978,2.856108544,1.807003734,2.284608571,13.52092985,14.80368582,-1758.830065,-1758.532812,-1758.819267,8.088670284,-0.293828697,4.191249491,3.897420794,1.812095519,0.551847289,58.1
00006528_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-137.8033905,-34.55026627,-0.31045,0.01854,-8.44777913,0.504499356,-3.971639887,8.952278486,0.881000486,1.135073154,12.96021575,2.854203746,1.807037425,1.898553883,13.52096354,14.41763113,-1659.577909,-1659.273135,-1659.5669,8.293327224,-0.299570303,4.296448763,3.996878461,1.859097863,0.537895299,54.5
00006529_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc1,-30.31464005,72.0520401,-0.31436,0.01817,-8.554175704,0.494431138,-4.029872283,9.048606842,0.897368562,1.114369327,12.89233534,2.747807172,1.757806746,1.851892983,13.47173286,14.37097023,-1392.851484,-1392.545372,-1392.840275,8.329736077,-0.305012583,4.31737433,4.012361747,1.864448802,0.536351548,41
00006530_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc1,-26.40551186,-102.6489639,-0.31154,0.01466,-8.477439556,0.398919124,-4.039260216,8.87635868,0.919049335,1.088080869,12.80614494,2.82454332,1.74304825,1.811604929,13.45697436,14.33068218,-1503.748243,-1503.43524,-1503.740312,8.517249834,-0.215813613,4.366531724,4.15071811,1.972785488,0.506897484,30.9
00006531_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc1,-59.92955399,-97.11484528,-0.31615,0.01643,-8.60288411,0.447083302,-4.077900404,9.049967412,0.918747601,1.088438216,12.80731655,2.699098766,1.734910431,1.828106389,13.44883655,14.34718363,-1428.533216,-1428.225689,-1428.524219,8.368240208,-0.244820966,4.306530587,4.061709621,1.915403213,0.522083284,36.5
00006532_LB-C,FC(F)(F)c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc1,-31.70196342,-108.0382462,-0.31619,0.01619,-8.603972566,0.440552566,-4.08171,9.044525132,0.921018864,1.085754092,12.79851627,2.69801031,1.710182208,1.807734315,13.42410832,14.32681156,-1389.212583,-1388.904559,-1389.203125,8.381764274,-0.257365421,4.319564847,4.062199426,1.91008409,0.52353716,31.3
00006533_LB-C,FC(F)(F)c1ccc(N2[C]N3C=CC=CC3=N2)cc1,55.39858246,-126.166481,-0.31083,-0.01598,-8.458119462,-0.434838172,-4.446478817,8.02328129,1.23211272,0.811614054,11.89970964,2.843863414,1.503478869,1.642923832,13.21740498,14.16200108,-963.992536,-963.683924,-964.010367,8.397764577,0.485206473,3.956279052,4.441485525,2.493099376,0.401107156,30.2
00006534_LB-C,FC(F)(F)c1ccc(N2[C]N3CCCC3=N2)cc1,111.1544266,-73.58769226,-0.3155,0.0182,-8.5851967,0.49524748,-4.04497461,9.08044418,0.900937183,1.109955299,12.87786333,2.716786176,1.503559285,1.652747853,13.2174854,14.1718251,-927.110426,-926.799517,-927.070251,8.460269163,-1.093217995,4.776743579,3.683525584,1.420252155,0.704100322,29.3
00006535_LB-C,FC(F)(F)c1ccc(N2[C]N3CCOC3=N2)cc1,106.6454163,-121.9795761,-0.31262,0.01778,-8.506827868,0.483818692,-4.011504588,8.99064656,0.894939477,1.117393998,12.90225215,2.795155008,1.47566866,1.624591673,13.18959477,14.14366892,-963.003363,-962.694126,-962.963189,8.414771702,-1.093190784,4.753981243,3.660790459,1.409490919,0.709476015,29.1
00006536_LB-C,FC(F)(F)c1ccc(N2[C]N3CCOCC3=N2)cc1,113.3038559,-75.09109497,-0.32105,0.01455,-8.73621997,0.39592587,-4.17014705,9.13214584,0.952138015,1.050267907,12.68216983,2.565762906,1.520033645,1.645106736,13.23395976,14.16418398,-1002.328708,-1002.012218,-1002.292673,8.612135986,-0.980562799,4.796349393,3.815786594,1.517844733,0.658828916,30.2
00006537_LB-C,FC(F)(F)c1ccc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)cc1,96.86472321,-21.22884941,-0.32427,0.01033,-8.823840678,0.281093762,-4.271373458,9.10493444,1.001908983,0.998094654,12.51111249,2.478142198,1.547894008,1.658239833,13.26182012,14.17731708,-1264.213815,-1263.894532,-1264.179783,8.688137426,-0.926058365,4.807097896,3.881039531,1.566690357,0.63828822,29.3
00006538_LB-C,FC(F)(F)c1ccc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc1,9.595389366,-46.85824203,-0.3146,0.01738,-8.56070644,0.472934132,-4.043886154,9.033640572,0.90511766,1.104828736,12.86105518,2.741276436,1.646079469,1.76249119,13.36000558,14.28156844,-1197.478865,-1197.170662,-1197.466345,8.386635114,-0.340686728,4.363660921,4.022974193,1.854443053,0.539245462,29.4
00006539_LB-C,FC(F)(F)c1ccc(N2[C]N3CC[C@@H](Cl)C3=N2)cc1,108.5473785,-77.59738922,-0.32317,0.00465,-8.793908138,0.12653301,-4.333687564,8.920441148,1.052686049,0.949950843,12.35326624,2.508074738,1.49979671,1.632053814,13.21372282,14.15113106,-1386.716317,-1386.398364,-1386.714899,8.651946264,-0.038585765,4.345266015,4.30668025,2.134218562,0.468555572,29.3
00006540_LB-C,FC(F)(F)c1ccc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc1,26.72248077,-60.05480194,-0.31541,0.01755,-8.582747674,0.47756007,-4.052593802,9.060307744,0.906344298,1.103333471,12.85615274,2.719235202,1.616041888,1.737649447,13.329968,14.25672669,-1158.16032,-1157.851314,-1158.148025,8.408485868,-0.334564163,4.371525016,4.036960853,1.864000877,0.536480434,29.3
00006541_LB-C,FC(F)(F)c1ccc(N2[C]OC(Cc3ccccc3)=N2)cc1,55.82709503,-102.6468811,-0.33216,0.00617,-9.038538624,0.167894338,-4.435322143,9.206432962,1.068387865,0.935989665,12.30749256,2.263444252,1.568986259,1.644041234,13.28291237,14.16311848,-1100.597986,-1100.268993,-1100.595433,8.95236012,-0.069470704,4.510915412,4.441444708,2.186521946,0.457347342,27.6
00006542_LB-C,FC(F)(F)c1ccc(N2[C]OC(Cl)=N2)cc1,30.81649208,-164.2278442,-0.34344,-0.00364,-9.345483216,-0.099049496,-4.722266356,9.24643372,1.205859481,0.829284022,11.95764311,1.95649966,1.395969102,1.464966128,13.10989522,13.98404337,-1289.825671,-1289.483983,-1289.80671,9.297808843,-0.515955355,4.906882099,4.390926744,1.964611874,0.509006391,27.6
00006543_LB-C,FC(F)(F)c1ccc(N2[C]OC(c3ccccc3)=N2)cc1,57.16920853,-111.9208984,-0.32327,-0.01117,-8.796629278,-0.303951338,-4.550290308,8.49267794,1.218999592,0.820344819,11.92833468,2.505353598,1.544583944,1.615871495,13.25851006,14.13494874,-1061.283914,-1060.963966,-1061.299301,8.706233007,0.418701812,4.143765598,4.562467409,2.511738221,0.398130662,27.6
00006544_LB-C,FC(F)(F)c1ccc(N2[C]OC=N2)cc1,31.25978851,-163.6052246,-0.34216,0.00069,-9.310652624,0.018775866,-4.645938379,9.32942849,1.156809522,0.86444655,12.0729284,1.991330252,1.397561657,1.476928568,13.11148777,13.99600581,-830.222041,-829.880619,-830.198159,9.290570611,-0.649862655,4.970216633,4.320353978,1.877730879,0.53255768,27.5
00006545_LB-C,FC(F)(F)c1ccc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc1,-45.61473083,-52.16601944,-0.31113,0.01527,-8.466282882,0.415518078,-4.025382402,8.88180096,0.91218569,1.096268019,12.83298766,2.835699994,1.699775939,2.815762867,13.41370205,15.33484011,-1677.91214,-1677.615163,-1677.903962,8.081159938,-0.222534829,4.151847383,3.929312554,1.859352684,0.537821581,27.7
00006546_LB-C,FC(F)(F)c1ccc(N2[C]SC(Cl)=C2Cl)cc1,39.60863495,-164.3630066,-0.33143,0.00271,-9.018674302,0.073742894,-4.472465704,9.092417196,1.099979744,0.90910765,12.21935609,2.283308574,1.397246113,2.219627703,13.11117223,14.73870495,-2056.37062,-2056.04745,-2056.3541,8.793908138,-0.449532328,4.621720233,4.172187905,1.883189704,0.531013948,29
00006547_LB-C,FC(F)(F)c1ccc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc1,-24.85017967,-72.10618591,-0.30301,0.00528,-8.245326314,0.143676192,-4.050825061,8.389002506,0.978017569,1.02247652,12.59105186,3.056656562,1.649261107,2.010512834,13.36318722,14.52959008,-1599.27582,-1598.973634,-1599.278455,8.22290412,0.071702039,4.075601041,4.14730308,2.110133286,0.473903713,29.2
00006548_LB-C,FC(F)(F)c1ccc(N2[C]SC=C2)cc1,59.96608734,-158.7561646,-0.32333,0.00573,-8.798261962,0.155921322,-4.32117032,8.954183284,1.042669797,0.959076404,12.38318568,2.503720914,1.407525635,2.483161993,13.12145175,15.00223924,-1137.165805,-1136.848911,-1137.142028,8.623129392,-0.647005458,4.635067425,3.988061967,1.715685749,0.582857321,29.6
00006549_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(C3CCCCC3)[C]N21,-53.2723465,12.19263268,-0.29684,0.03544,-8.077431976,0.964372016,-3.55652998,9.041803992,0.699468022,1.429657925,13.92605332,3.2245509,1.751383232,2.829192553,13.46530935,15.3482698,-1194.317955,-1194.031293,-1194.287782,7.800474347,-0.821049572,4.310761959,3.489712387,1.412522039,0.707953556,55.5
00006550_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(Cc3ccccc3)[C]N21,-85.80187225,-113.7221298,-0.3094,0.04099,-8.41920716,1.115395286,-3.651905937,9.534602446,0.699369326,1.429859679,13.9267148,2.882775716,1.726476104,2.571675051,13.44040222,15.0907523,-1229.995444,-1229.696528,-1229.961086,8.133922842,-0.934929281,4.534426062,3.599496781,1.428667807,0.699952778,44.8
00006551_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(Cc3ccccn3)[C]N21,-82.54811096,-116.6487732,-0.31166,0.03387,-8.480704924,0.921650118,-3.779527403,9.402355042,0.759640926,1.316411432,13.55475878,2.821277952,1.720206022,2.484847956,13.43413214,15.0039252,-1246.035296,-1245.733526,-1246.001997,8.211584178,-0.906112409,4.558848293,3.652735885,1.463360764,0.683358489,43.4
00006552_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-87.71022797,-131.8135986,-0.31586,0.01611,-8.594992804,0.438375654,-4.078308575,9.033368458,0.920620083,1.086224403,12.80005826,2.706990072,1.715522008,2.380790114,13.42944812,14.89986736,-2569.500528,-2569.195958,-2569.490648,8.287776098,-0.268848632,4.278312365,4.009463733,1.878754758,0.532267448,46.1
00006553_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-37.4219017,-126.9197388,-0.31129,0.02321,-8.470636706,0.631576594,-3.919530056,9.1022133,0.843900014,1.184974504,13.12382434,2.83134617,1.707713709,2.186856137,13.42163982,14.70593338,-2109.899569,-2109.597361,-2109.875266,8.223502771,-0.661318654,4.442410713,3.781092058,1.609110242,0.62146146,51
00006555_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc(Cl)cc3)[C]N21,-82.12100983,-127.6846924,-0.29721,0.02862,-8.087500194,0.778790268,-3.654354963,8.866290462,0.753094558,1.327854503,13.59227649,3.214482682,1.703502211,1.817031631,13.41742833,14.33610888,-1650.28916,-1649.997679,-1650.26561,7.931606083,-0.64082847,4.286217277,3.645388807,1.550185011,0.645084292,35.1
00006556_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccccc3)[C]N21,-81.41214752,-127.4247055,-0.29702,0.03118,-8.082330028,0.848451452,-3.616939288,8.93078148,0.732424696,1.365328075,13.71513887,3.219652848,1.70290145,1.8501082,13.41682756,14.36918545,-1190.677548,-1190.38671,-1190.651569,7.914109153,-0.706924961,4.310517057,3.603592096,1.506301428,0.663877748,35
00006557_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C3CCCCC3)[C]N21,-51.70991898,9.986559868,-0.30676,0.03105,-8.347369064,0.84491397,-3.751227547,9.192283034,0.76540877,1.306491431,13.52223466,2.954613812,1.775914939,2.519607227,13.48984105,15.03868447,-1531.421909,-1531.12474,-1531.396369,8.086384527,-0.694979156,4.390681841,3.695702685,1.555364159,0.64293625,44.1
00006558_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccc3)[C]N21,-93.8053894,-52.40193176,-0.31498,0.02905,-8.571046772,0.79049117,-3.890277801,9.361537942,0.808321318,1.237131792,13.29482934,2.730936104,1.753822962,1.833501559,13.46774908,14.3525788,-1567.101296,-1566.777225,-1567.077603,8.818425609,-0.6447197,4.731572655,4.086852955,1.764991081,0.566575101,33.8
00006559_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccn3)[C]N21,-92.52548218,-122.6919708,-0.31318,0.02604,-8.522066252,0.708584856,-3.906740698,9.230651108,0.826735986,1.209575992,13.20448378,2.779916624,1.745886579,2.316873897,13.45981269,14.83595114,-1583.137976,-1582.834908,-1583.117329,8.246904575,-0.561833776,4.404369175,3.8425354,1.676185364,0.596592729,45.3
00006560_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-90.08110809,-128.0597382,-0.32361,0.0119,-8.805881154,0.32381566,-4.241032747,9.129696814,0.985046882,1.015180108,12.56712955,2.496101722,1.736366603,2.20204958,13.45029272,14.72112683,-2906.604628,-2906.292173,-2906.60256,8.502337987,-0.056273175,4.279305581,4.223032406,2.083749613,0.479904108,46
00006561_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-95.27916718,-122.5375977,-0.31995,0.01411,-8.70628743,0.383952854,-4.161167288,9.090240284,0.952412294,1.049965447,12.68117817,2.595695446,1.734738584,1.839440544,13.4486647,14.35851779,-2447.003022,-2446.678795,-2446.985787,8.822670588,-0.468988479,4.645829533,4.176841054,1.877598077,0.532595347,35.5
00006562_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Br)cc3)[C]N21,-61.48010254,-107.1623077,-0.30409,0.02153,-8.274714626,0.585861442,-3.844426592,8.860576068,0.834009872,1.199026575,13.16989603,3.02726825,1.732658386,1.822490408,13.4465845,14.34156765,-4101.396133,-4101.097682,-4101.381576,8.121269541,-0.39611635,4.258692946,3.862576596,1.751652226,0.570889578,46.7
00006563_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Cl)cc3)[C]N21,-61.43052673,-107.1779404,-0.30421,0.02253,-8.277979994,0.613072842,-3.832453576,8.891052836,0.825982068,1.210680037,13.20810354,3.024002882,1.732705676,1.824298119,13.44663179,14.34337536,-1987.392672,-1987.093892,-1987.376047,8.130222092,-0.452389525,4.291305808,3.838916283,1.717108835,0.582374268,46.7
00006564_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccccc3)[C]N21,-93.77850342,-122.7815704,-0.30943,0.02666,-8.420023502,0.725455924,-3.847283789,9.145479426,0.809229996,1.235742626,13.29027476,2.881959374,1.732581947,1.840532018,13.44650806,14.35960926,-1527.7847,-1527.48171,-1527.764737,8.244782086,-0.543221178,4.394001632,3.850780454,1.687358284,0.592642363,47.2
00006565_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C3CCCCC3)[C]N21,-106.3573151,16.8910675,-0.30523,0.03974,-8.305735622,1.081381036,-3.612177293,9.387116658,0.694985759,1.438878404,13.95628395,2.996247254,1.839938577,2.735761752,13.55386469,15.254839,-1464.690563,-1464.39741,-1464.658118,7.977103544,-0.882873873,4.429988709,3.547114836,1.420096583,0.704177457,42
00006566_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccc3)[C]N21,-144.138443,-24.43531036,-0.302,0.03608,-8.2178428,0.981787312,-3.618027744,9.199630112,0.711448428,1.40558326,13.84712115,3.084140076,1.821346992,2.711579247,13.53527311,15.23065649,-1500.361244,-1500.070919,-1500.330947,7.900149705,-0.824423786,4.362286745,3.53786296,1.43462306,0.697047209,42.3
00006567_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-141.2113495,-31.51802444,-0.30444,0.03206,-8.284238616,0.872397484,-3.705920566,9.1566361,0.749939557,1.333440796,13.61059194,3.01774426,1.815705897,2.5636646,13.52963201,15.08274185,-1516.401164,-1516.108386,-1516.375018,7.966899269,-0.711469264,4.339184267,3.627715002,1.516450481,0.659434655,44.7
00006568_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-129.8833466,-35.58488846,-0.31382,0.01932,-8.539481548,0.525724248,-4.00687865,9.065205796,0.885532931,1.129263481,12.94116792,2.762501328,1.806699955,2.733384298,13.52062607,15.25246154,-2839.866458,-2839.564864,-2839.841447,8.206794972,-0.680584325,4.443689649,3.763105323,1.59337879,0.627597158,33.5
00006569_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-139.1750793,-34.00041199,-0.31653,0.01616,-8.613224442,0.439736224,-4.086744109,9.052960666,0.922431789,1.084090999,12.79306359,2.688758434,1.809990715,1.888285276,13.52391683,14.40736252,-2380.267112,-2379.960639,-2380.260963,8.339559392,-0.167322899,4.253441145,4.086118247,1.962688768,0.509505132,54.4
00006570_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,-139.8390656,-33.66918182,-0.29626,0.0271,-8.061649364,0.73742894,-3.662110212,8.799078304,0.762071364,1.312213065,13.54099384,3.240333512,1.802705851,1.89544017,13.51663197,14.41451742,-4034.657577,-4034.368572,-4034.635002,7.864230657,-0.614297355,4.239264006,3.624966651,1.54984252,0.645226845,57.7
00006571_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,-139.5439301,-33.53062439,-0.29685,0.02902,-8.07770409,0.789674828,-3.644014631,8.867378918,0.748746769,1.335565028,13.61755653,3.224278786,1.803904634,1.895929964,13.51783075,14.41500721,-1920.65467,-1920.364815,-1920.632083,7.887360347,-0.614623892,4.250992119,3.636368228,1.555304446,0.642960934,53.7
00006572_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccccc3)[C]N21,-140.288559,-32.46193314,-0.30172,0.03182,-8.210223608,0.865866748,-3.67217843,9.076090356,0.742880133,1.346112186,13.65213687,3.091759268,1.80452999,1.909290717,13.5184561,14.42836796,-1461.045642,-1460.751858,-1461.021055,7.994273938,-0.669046692,4.331660315,3.662613623,1.548452276,0.645806148,53.5
00006573_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(C3CCCCC3)[C]N21,-53.34930801,12.6064043,-0.31171,0.03332,-8.482065494,0.906683848,-3.787690823,9.388749342,0.764031568,1.308846442,13.5299559,2.819917382,1.751838353,2.535549903,13.46576447,15.05462715,-1653.924977,-1653.624713,-1653.898494,8.17060381,-0.720639506,4.445621658,3.724982152,1.560579498,0.640787606,48.8
00006574_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccc3)[C]N21,-86.08344269,-115.2684402,-0.31322,0.03006,-8.523154708,0.817974684,-3.852590012,9.341129392,0.794467627,1.258704529,13.36555859,2.778828168,1.72862788,2.652008571,13.44255399,15.17108582,-1689.596938,-1689.293524,-1689.573439,8.25631972,-0.639440689,4.447880204,3.808439516,1.630463376,0.613322577,38.5
00006575_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccn3)[C]N21,-82.88765717,-116.6037369,-0.31602,0.02727,-8.599346628,0.742054878,-3.928645875,9.341401506,0.826121134,1.210476235,13.20743535,2.702636248,1.720590429,2.598837272,13.43451654,15.11791452,-1705.636235,-1705.329747,-1705.613557,8.339967563,-0.617100129,4.478533846,3.861433717,1.664682111,0.600715292,37.9
00006576_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-87.97167969,-131.9377441,-0.32208,0.01597,-8.764247712,0.434566058,-4.164840827,9.19881377,0.942833475,1.060632684,12.71615221,2.537735164,1.708934318,1.794667047,13.42286043,14.31374429,-3029.102636,-3028.767744,-3029.082895,9.112880169,-0.537180247,4.825030208,4.287849961,1.905237531,0.524868938,33.6
00006577_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-87.43352509,-131.7191467,-0.31906,0.0112,-8.682069284,0.30476768,-4.188650802,8.986836964,0.976138524,1.024444764,12.59750503,2.619913592,1.7125758,1.814441379,13.42650191,14.33351862,-2569.504099,-2569.194006,-2569.500659,8.43806466,-0.093607216,4.265835938,4.172228722,2.040337786,0.490114924,35.6
00006578_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Br)cc3)[C]N21,-37.15678406,-128.4155731,-0.30271,0.01375,-8.237162894,0.37415675,-3.931503072,8.611319644,0.897465025,1.114249549,12.89194264,3.064819982,1.706647395,1.806006587,13.42057351,14.32508383,-4223.895935,-4223.599051,-4223.889172,8.078629278,-0.184030698,4.131329988,3.94729929,1.885733133,0.53029773,57.7
00006579_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Cl)cc3)[C]N21,-37.193573,-128.4064789,-0.30266,0.01467,-8.235802324,0.399191238,-3.918305543,8.634993562,0.889005777,1.124852082,12.92670453,3.066180552,1.706246591,1.808054146,13.42017271,14.32713139,-2109.892483,-2109.595417,-2109.884329,8.083581752,-0.221881756,4.152731754,3.930849998,1.860411727,0.537515425,57.7
00006580_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccccc3)[C]N21,-38.34282303,-128.0715027,-0.30434,0.02668,-8.281517476,0.726000152,-3.777758662,9.007517628,0.792197201,1.262311958,13.37738605,3.0204654,1.70358356,1.833996572,13.41750967,14.35307382,-1650.282593,-1649.984512,-1650.259117,8.111201323,-0.638814826,4.375008075,3.736193249,1.59532734,0.626830604,46.6
00006581_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(C3CCCCC3)[C]N21,-97.3312912,11.14298344,-0.30228,0.03343,-8.225461992,0.909677102,-3.657892445,9.135139094,0.732346656,1.365473566,13.71561588,3.076520884,1.822515996,3.032707747,13.53644211,15.55178499,-1425.368124,-1425.076233,-1425.340333,7.942762757,-0.756232017,4.349497387,3.59326537,1.484258395,0.673737136,29.9
00006582_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccc3)[C]N21,-140.7709656,-32.72928619,-0.30242,0.0336,-8.229271588,0.91430304,-3.657484274,9.143574628,0.73150774,1.367039535,13.72075013,3.072711288,1.801841516,2.614941856,13.51576763,15.1340191,-1461.043818,-1460.753689,-1461.016264,7.894816271,-0.749782916,4.322299593,3.572516678,1.476398747,0.677323793,46.1
00006583_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-141.6866302,-34.8829422,-0.30118,0.03305,-8.195529452,0.89933677,-3.648096341,9.094866222,0.731654902,1.366764573,13.71984863,3.106453424,1.795914874,2.497810522,13.50984099,15.01688777,-1477.079418,-1476.789816,-1477.052147,7.880475863,-0.742082089,4.311278976,3.569196887,1.477423113,0.676854173,53
00006584_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-128.5677948,-40.34990692,-0.31501,0.01887,-8.571863114,0.513479118,-4.029191998,9.085342232,0.89343845,1.119271283,12.9084071,2.730119762,1.785586305,1.868474531,13.49951242,14.38755178,-2800.548786,-2800.219449,-2800.540341,8.961720842,-0.229800273,4.595760557,4.365960284,2.073825319,0.48220069,33.6
00006585_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-124.140358,-43.66218567,-0.31272,0.02096,-8.509549008,0.570350944,-3.969599032,9.079899952,0.867725226,1.152438549,13.01715064,2.792433868,1.787404667,2.41061886,13.50133078,14.92969611,-2340.949316,-2340.6472,-2340.937709,8.220999322,-0.31584272,4.268421021,3.952578301,1.830053215,0.546432198,47.6
00006586_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,-129.3272552,-39.33401489,-0.30157,0.02409,-8.206141898,0.655522626,-3.775309636,8.861664524,0.804192193,1.243483845,13.31565544,3.095840978,1.785026935,1.868806798,13.49895305,14.38788404,-3995.346049,-3995.05178,-3995.332002,8.007471467,-0.382238536,4.194855001,3.812616465,1.732603905,0.577165962,47.2
00006587_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,-129.2936401,-39.35296249,-0.30149,0.02544,-8.203964986,0.692258016,-3.755853485,8.896223002,0.792832835,1.261299931,13.37406798,3.09801789,1.785213304,1.870205493,13.49913942,14.38928274,-1881.34258,-1881.048203,-1881.315571,8.010410298,-0.734952703,4.3726815,3.637728798,1.513152834,0.660871776,47.1
00006588_LB-C,FC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccccc3)[C]N21,-123.5425034,-42.85496902,-0.29837,0.03319,-8.119065418,0.903146366,-3.607959526,9.022211784,0.721406915,1.386180225,13.78350557,3.182917458,1.780035378,1.903507465,13.49396149,14.42258471,-1421.725017,-1421.434181,-1421.696249,7.91405473,-0.782817555,4.348436143,3.565618588,1.461863012,0.684058624,54.1
00006589_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1CCC2=CS[C]N21,-20.10568237,-17.39356613,-0.29286,0.03592,-7.969130604,0.977433488,-3.495848558,8.946564092,0.682997239,1.464134763,14.03909048,3.332852272,1.604103184,2.779995187,13.3180293,15.29907243,-1286.42551,-1286.142765,-1286.393514,7.693887293,-0.870655954,4.282271624,3.411615669,1.358989165,0.73584104,54.1
00006590_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(C3CCCCC3)[C]N21,-50.73664474,11.25500488,-0.30768,0.02881,-8.372403552,0.783960434,-3.794221559,9.156363986,0.786126308,1.272060214,13.40934708,2.929579324,1.737711098,1.825892619,13.45163721,14.34496987,-1230.219326,-1229.910033,-1230.195811,8.41629554,-0.639876071,4.528085806,3.888209735,1.669378142,0.599025454,30.7
00006591_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(Cc3ccccc3)[C]N21,-45.41714096,-130.3963776,-0.30717,0.02915,-8.358525738,0.79321231,-3.782656714,9.151738048,0.781736307,1.27920373,13.4327681,2.943457138,1.714055864,1.796447373,13.42798198,14.31552462,-1265.886224,-1265.57625,-1265.862176,8.434826504,-0.654379747,4.544603125,3.890223378,1.665034054,0.600588317,47.9
00006592_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(Cc3ccccn3)[C]N21,-47.30620193,-130.9037323,-0.31494,0.02513,-8.569958316,0.683822482,-3.943067917,9.253780798,0.84007742,1.190366478,13.14150268,2.73202456,1.708703141,1.782089646,13.42262926,14.30116689,-1281.925838,-1281.606984,-1281.898147,8.676463736,-0.753510877,4.714987307,3.961476429,1.664192762,0.60089193,31.6
00006593_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-18.63772774,-122.7444382,-0.32302,0.0142,-8.789826428,0.38640188,-4.201712274,9.176228308,0.961963099,1.039540915,12.64699988,2.512156448,1.693346477,1.754767848,13.40727259,14.27384509,-2605.392343,-2605.066242,-2605.387553,8.873664751,-0.130342606,4.502003679,4.371661073,2.122546082,0.471132292,45.6
00006594_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-17.90213966,-123.2266235,-0.30981,0.02158,-8.430363834,0.587222012,-3.921570911,9.017585846,0.85270707,1.172735673,13.08369761,2.871619042,1.689582571,1.806272054,13.40350869,14.3253493,-2145.791013,-2145.48937,-2145.774997,8.20812833,-0.435817782,4.321973056,3.886155274,1.747142175,0.572363265,36.4
00006595_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(Br)cc3)[C]N21,-17.58039665,-123.2280197,-0.29937,0.02426,-8.146276818,0.660148564,-3.743064127,8.806425382,0.795471968,1.257115323,13.36034815,3.155706058,1.691119888,1.78903839,13.405046,14.30811564,-3800.187984,-3799.894473,-3800.172873,7.986845225,-0.411191465,4.199018345,3.78782688,1.708450796,0.585325607,47
00006596_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(Cl)cc3)[C]N21,-17.60916519,-123.4414063,-0.29538,0.0234,-8.037703332,0.63674676,-3.700478286,8.674450092,0.789303034,1.266940525,13.39256146,3.264279544,1.691348743,1.798861338,13.40527486,14.31793858,-1686.180926,-1685.891064,-1686.154375,7.887550827,-0.722489881,4.305020354,3.582530473,1.490646214,0.670849991,35.7
00006597_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccccc3)[C]N21,-16.53843307,-119.6292572,-0.29386,0.0268,-7.996342004,0.72926552,-3.633538242,8.725607524,0.756543319,1.321801376,13.57243047,3.305640872,1.685500753,1.828736733,13.39942687,14.34781398,-1226.569844,-1226.281411,-1226.547723,7.848665736,-0.601943379,4.225304558,3.623361178,1.553585789,0.643672211,47.3
00006598_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(C3CCCCC3)[C]N21,-53.1225853,11.64252472,-0.29918,0.03626,-8.141106652,0.986685364,-3.577210644,9.127792016,0.700960099,1.426614726,13.91607576,3.160876224,1.760129174,2.515061027,13.47405529,15.03413827,-1269.529142,-1269.240098,-1269.497914,7.865291902,-0.849757599,4.35752475,3.507767151,1.411860069,0.70828549,53.3
00006599_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(Cc3ccccc3)[C]N21,-65.2078476,-90.24221802,-0.30654,0.03853,-8.341382556,1.048455242,-3.646463657,9.389837798,0.708036576,1.412356415,13.86932789,2.96060032,1.734248664,2.454205011,13.44817478,14.97328226,-1305.205722,-1304.909243,-1305.17219,8.067608661,-0.912452665,4.490030663,3.577577998,1.425275827,0.701618579,44.9
00006600_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(Cc3ccccn3)[C]N21,-81.50827026,-116.8568268,-0.31288,0.03116,-8.513902832,0.847907224,-3.832997804,9.361810056,0.78467049,1.274420299,13.41708495,2.788080044,1.731555838,2.711844921,13.44548195,15.23092217,-1321.243481,-1320.939051,-1321.207474,8.283966502,-0.97980088,4.631883691,3.652082811,1.439771565,0.694554626,32.7
00006601_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-18.79934311,-123.8712692,-0.31103,0.0182,-8.463561742,0.49524748,-3.984157131,8.958809222,0.885916178,1.128774962,12.93956624,2.838421134,1.716648211,1.830068997,13.43057433,14.34914624,-2644.710157,-2644.391013,-2644.701221,8.684355042,-0.24316107,4.463758056,4.220596986,1.995340999,0.50116747,47.8
00006602_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-48.44044876,-133.5199127,-0.31857,0.01398,-8.668735698,0.380415372,-4.144160163,9.04915107,0.948932299,1.053815958,12.69380262,2.633247178,1.721239464,2.12402748,13.43516558,14.64310473,-2185.111067,-2184.804965,-2185.105643,8.329463963,-0.147594634,4.238529298,4.090934665,1.974239796,0.506524082,59
00006603_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(Br)cc3)[C]N21,-42.5253067,-130.2629395,-0.30113,0.02406,-8.194168882,0.654706284,-3.769731299,8.848875166,0.802976299,1.24536677,13.32182887,3.107813994,1.714553116,1.813781048,13.42847923,14.33285829,-3839.50416,-3839.208543,-3839.485883,8.044152434,-0.497342758,4.270747596,3.773404838,1.666989649,0.599883749,61.1
00006604_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(Cl)cc3)[C]N21,-42.50549316,-130.2594147,-0.30106,0.02492,-8.192264084,0.678108088,-3.757077998,8.870372172,0.795661941,1.256815173,13.35936407,3.109718792,1.713963368,1.815459382,13.42788948,14.33453663,-1725.500685,-1725.20487,-1725.480455,8.049540291,-0.550486622,4.300013457,3.749526834,1.634756684,0.611711828,61
00006605_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccccc3)[C]N21,-46.47957993,-130.0830994,-0.30144,0.03199,-8.202604416,0.870492686,-3.666055865,9.073097102,0.740649276,1.350166714,13.66543021,3.09937846,1.713427915,1.845241333,13.42735403,14.36431858,-1265.886927,-1265.591415,-1265.859928,8.041295237,-0.734680589,4.387987913,3.653307324,1.520817134,0.65754125,43.9
00006606_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NS[C]N21,-20.22155571,-18.31209373,-0.31321,0.02866,-8.522882594,0.779878724,-3.871501935,9.302761318,0.805595603,1.241317599,13.30855309,2.779100282,1.611641165,2.094193745,13.32556728,14.61327099,-1377.686018,-1377.379961,-1377.661634,8.32823945,-0.663522778,4.495881114,3.832358336,1.633380648,0.612227163,42.2
00006607_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](Cc2ccccc2)C2=CS[C]N21,-54.82626343,-44.22462082,-0.29219,0.0356,-7.950898966,0.96872584,-3.491086563,8.919624806,0.683194958,1.463711036,14.03770123,3.35108391,1.726009023,2.87911017,13.43993514,15.39818742,-1556.795466,-1556.516091,-1556.764675,7.602184875,-0.837866217,4.220025546,3.382159329,1.355323753,0.737831088,53.8
00006608_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](Cl)C2=CS[C]N21,-20.54971123,-17.68232346,-0.30124,0.02608,-8.197162136,0.709673312,-3.743744412,8.906835448,0.78679023,1.270986804,13.40582775,3.10482074,1.607648143,2.518737079,13.32157426,15.03781433,-1746.035029,-1745.744405,-1746.012438,7.908285914,-0.614732737,4.261509325,3.646776588,1.560360247,0.640877645,53.6
00006609_LB-C,FC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](c2ccccc2)C2=CS[C]N21,-52.84719086,-44.50408554,-0.30406,0.03747,-8.273898284,1.019611158,-3.627143563,9.293509442,0.707814981,1.412798579,13.87077758,3.028084592,1.701983037,2.74008878,13.41590915,15.25916603,-1517.483582,-1517.192074,-1517.452689,7.932340791,-0.84064178,4.386491286,3.545849505,1.433155556,0.697760962,43.7
00006610_LB-C,FC1=C(F)N(C2CCCCC2)[C]N1C1CCCCC1,-44.79017639,168.7610321,-0.29969,0.09314,-8.154984466,2.534469796,-2.810257335,10.68945426,0.369408302,2.707031747,18.11410289,3.14699841,1.626162589,1.811995831,13.3400887,14.33107308,-894.042669,-893.743851,-893.958575,8.131256125,-2.288315472,5.209785798,2.921470327,0.819130498,1.2208067,44.7
00006611_LB-C,FC1=C(F)N(C2CCCCC2)[C]S1,-105.9998627,140.2304688,-0.32129,0.0398,-8.742750706,1.08301372,-3.829868493,9.825764426,0.746399569,1.339764974,13.63132665,2.55923217,1.436740673,1.590021841,13.15066679,14.10909909,-1002.18853,-1001.856994,-1002.150498,9.02155871,-1.034903965,5.028231338,3.993327373,1.585712991,0.630631146,37
00006612_LB-C,FC1=C(F)N(Cc2ccccc2)[C]N1Cc1ccccc1,65.1085434,-77.51733398,-0.30695,0.0438,-8.35253923,1.19185932,-3.580339955,9.54439855,0.671537034,1.489121149,14.12101185,2.949443646,1.574472739,1.748426139,13.28839885,14.26750338,-965.396795,-965.091226,-965.35401,8.314960287,-1.164239749,4.739600018,3.575360269,1.348552726,0.741535707,30.9
00006613_LB-C,FC1=C(F)N(Cc2ccccc2)[C]S1,60.95500183,-159.1639557,-0.32828,0.02824,-8.932958392,0.768449936,-4.082254228,9.701408328,0.858885587,1.16429943,13.0560382,2.369024484,1.381982989,2.423807101,13.0959091,14.94288435,-1037.865214,-1037.541097,-1037.837574,8.819677334,-0.752123096,4.785900215,4.033777119,1.699926567,0.588260705,27.6
00006614_LB-C,FC1=C(F)N(Cc2ccccn2)[C]N1Cc1ccccn1,76.12168121,-87.69966888,-0.30349,0.02218,-8.258387786,0.603548852,-3.827419467,8.861936638,0.826520228,1.209891744,13.20551901,3.04359509,1.55725299,1.733839037,13.2711791,14.25291628,-997.474916,-997.172705,-997.453258,8.223584405,-0.589344501,4.406464453,3.817119952,1.653298794,0.604851346,28.8
00006615_LB-C,FC1=C(F)N(Cc2ccccn2)[C]S1,50.51906204,-168.2987213,-0.33149,0.01798,-9.020306986,0.489260972,-4.265523007,9.509567958,0.956651585,1.045312646,12.66592331,2.28167589,1.370151793,1.499762525,13.08407791,14.01883977,-1053.904461,-1053.567411,-1053.885445,9.17160237,-0.517451982,4.844527176,4.327075194,1.932446558,0.517478735,26.6
00006616_LB-C,FC1=C(F)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,43.9957695,-132.4809875,-0.3238,0.00309,-8.81105132,0.084083226,-4.363484047,8.895134546,1.070247613,0.934363215,12.30216001,2.490931556,1.516443085,1.635972408,13.2303692,14.15504965,-3644.404101,-3644.086177,-3644.405907,8.651157134,0.049143788,4.301006673,4.350150461,2.199927886,0.454560355,34.5
00006617_LB-C,FC1=C(F)N(c2c(Cl)cc(Cl)cc2Cl)[C]S1,40.81956863,-172.2719116,-0.33629,0.0007,-9.150921706,0.01904798,-4.565936863,9.169969686,1.136742004,0.87970709,12.12296222,2.15106117,1.363847487,2.217387826,13.0777736,14.73646507,-2377.367061,-2377.037833,-2377.368575,8.958754799,0.04119806,4.45877837,4.499976429,2.270777575,0.440377786,29.7
00006618_LB-C,FC1=C(F)N(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,23.04493713,-119.8287964,-0.33908,0.00335,-9.226841512,0.09115819,-4.567841661,9.317999702,1.119616769,0.893162757,12.16707852,2.075141364,1.516287036,1.583849538,13.23021315,14.10292678,-1879.222979,-1878.885958,-1879.214816,9.170813239,-0.222126658,4.696469949,4.474343291,2.131361225,0.469183726,34.1
00006619_LB-C,FC1=C(F)N(c2c(F)c(F)c(F)c(F)c2F)[C]S1,33.71693802,-172.8915253,-0.34584,0.00061,-9.410790576,0.016598954,-4.697095811,9.42738953,1.170138827,0.854599452,12.0406433,1.8911923,1.350641752,1.422837291,13.06456787,13.94191454,-1494.776192,-1494.42551,-1494.775756,9.542548175,-0.01186417,4.777206173,4.765342002,2.376753648,0.420741965,28.9
00006620_LB-C,FC1=C(F)N(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,34.90345001,-118.730072,-0.31638,0.02318,-8.609142732,0.630760252,-3.98919124,9.239902984,0.861137112,1.161255258,13.04605746,2.692840144,1.506578721,1.646332751,13.22050484,14.16541,-1283.76158,-1283.447348,-1283.738318,8.550692645,-0.632991587,4.591842116,3.958850529,1.70655884,0.585974522,34
00006621_LB-C,FC1=C(F)N(c2c(F)cccc2F)[C]S1,37.12295151,-170.7387543,-0.33334,0.01393,-9.070648076,0.379054802,-4.345796637,9.449702878,0.999287949,1.000712559,12.51969566,2.2313348,1.338018923,1.465529844,13.05194504,13.98460709,-1197.046155,-1196.70742,-1197.032351,9.217453579,-0.375626166,4.796539872,4.420913707,2.03735177,0.490833254,28.9
00006622_LB-C,FC1=C(F)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,13.62183857,-105.5894012,-0.34085,-0.01171,-9.27500569,-0.318645494,-4.796825592,8.956360196,1.284536087,0.778491169,11.7911116,2.026977186,1.666284073,1.696998581,13.38021019,14.21607583,-2235.168407,-2234.832293,-2235.184223,9.1461325,0.430375502,4.357878499,4.788254001,2.63056627,0.380146287,38.1
00006623_LB-C,FC1=C(F)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]S1,14.72350693,-148.0654602,-0.34475,-0.01167,-9.38113015,-0.317557038,-4.849343594,9.063573112,1.297288222,0.770838726,11.76602199,1.920852726,1.480718981,1.987641935,13.1946451,14.50671918,-1672.748175,-1672.408857,-1672.763159,9.233317825,0.407735618,4.412791104,4.820526721,2.632968265,0.379799488,30.6
00006624_LB-C,FC1=C(F)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,42.97267914,-127.8425827,-0.32731,0.00188,-8.906563334,0.051157432,-4.427702951,8.957720766,1.094282459,0.913840838,12.23487451,2.395419542,1.522743895,1.636727863,13.23667001,14.15580511,-2725.198314,-2724.877653,-2725.202155,8.725634735,0.104518987,4.310557874,4.415076861,2.261065071,0.442269448,36.2
00006626_LB-C,FC1=C(F)N(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,28.44830322,-120.4522552,-0.33051,0.00354,-8.993639814,0.096328356,-4.448655729,9.08996817,1.088592249,0.9186176,12.2505358,2.308343062,1.527125298,1.61074518,13.24105141,14.12982243,-1482.258435,-1481.931487,-1482.258859,8.896712807,0.011537634,4.442587587,4.45412522,2.232846409,0.447858839,35.7
00006627_LB-C,FC1=C(F)N(c2cc(F)c(F)c(F)c2)[C]S1,36.52247238,-171.1162872,-0.33839,0.00217,-9.208065646,0.059048738,-4.574508454,9.267114384,1.129053054,0.885697972,12.14260417,2.09391723,1.365670588,2.004773409,13.0795967,14.52385066,-1296.293401,-1295.95786,-1296.293412,9.130540367,0.000299325,4.565120521,4.565419846,2.282859596,0.438047089,29.6
00006628_LB-C,FC1=C(F)N(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,36.45196533,-117.7577744,-0.32705,0.0078,-8.89948837,0.21224892,-4.343619725,9.11173729,1.035314766,0.965889827,12.40552444,2.402494506,1.519272394,1.607029388,13.23319851,14.12610663,-1283.777044,-1283.452716,-1283.77306,8.825418939,-0.108410218,4.466914578,4.358504361,2.126362608,0.470286675,35.8
00006629_LB-C,FC1=C(F)N(c2cc(F)cc(F)c2)[C]S1,37.30776215,-170.6044006,-0.33617,0.00332,-9.147656338,0.090341848,-4.528657245,9.237998186,1.110020593,0.900884188,12.19239432,2.154326538,1.356486745,2.088507991,13.07041286,14.60758524,-1197.052551,-1196.720216,-1197.051278,9.043300619,-0.034640112,4.538970366,4.504330253,2.234977252,0.447431847,29.6
00006630_LB-C,FC1=C(F)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,44.78237534,-117.538887,-0.31551,0.01486,-8.585468814,0.404361404,-4.090553705,8.989830218,0.930642137,1.074526889,12.76170631,2.716514062,1.51076385,1.617612964,13.22468997,14.13669021,-6033.987513,-6033.675632,-6033.9782,8.486718643,-0.253419768,4.370069206,4.116649438,1.938962725,0.515739672,35.3
00006631_LB-C,FC1=C(F)N(c2ccc(Br)cc2)[C]S1,41.10753632,-168.2654572,-0.32703,0.00804,-8.898944142,0.218779656,-4.340082243,9.117723798,1.032950454,0.968100644,12.41277291,2.403038734,1.35648191,1.54940235,13.07040802,14.0684796,-3572.158284,-3571.832665,-3572.136896,8.860548857,-0.581997423,4.72127314,4.139275717,1.814510933,0.551112689,29.3
00006632_LB-C,FC1=C(F)N(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,32.18136215,-106.7038269,-0.32735,-0.00186,-8.90765179,-0.050613204,-4.479132497,8.857038586,1.132581039,0.882939027,12.13355858,2.394331086,1.586624114,1.693325665,13.30055023,14.21240291,-1560.966738,-1560.645142,-1560.952072,8.751077394,-0.399082392,4.575079893,4.175997501,1.905863453,0.524696561,35.4
00006633_LB-C,FC1=C(F)N(c2ccc(C(F)(F)F)cc2)[C]S1,39.4977417,-164.1917877,-0.33697,-0.00245,-9.169425458,-0.06666793,-4.618046694,9.102757528,1.171422792,0.853662749,12.03757219,2.132557418,1.425476715,2.106438885,13.13940283,14.62551613,-1335.647632,-1335.315561,-1335.628033,9.036116809,-0.533316229,4.784716519,4.25140029,1.888764398,0.529446659,29.5
00006634_LB-C,FC1=C(F)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,44.8020668,-117.918045,-0.31502,0.01677,-8.572135228,0.456335178,-4.057900025,9.028470406,0.911923719,1.096582948,12.8340202,2.729847648,1.510459114,1.617369295,13.22438523,14.13644654,-1805.980833,-1805.669195,-1805.950283,8.480106273,-0.83130827,4.655707272,3.824399002,1.570763245,0.63663318,35.2
00006635_LB-C,FC1=C(F)N(c2ccc(Cl)cc2)[C]S1,41.25727844,-168.4434052,-0.32762,0.00927,-8.914998868,0.252249678,-4.331374595,9.167248546,1.023251731,0.977276627,12.44285766,2.386984008,1.355714806,1.717770385,13.06964092,14.23684763,-1458.154996,-1457.829106,-1458.13156,8.867923146,-0.63772637,4.752824758,4.115098388,1.781470557,0.561334003,29.4
00006636_LB-C,FC1=C(F)N(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,41.38459778,-115.8992996,-0.31345,0.02535,-8.52941333,0.68980899,-3.91980217,9.21922232,0.833305051,1.200040728,13.17322107,2.772569546,1.506143132,1.668336639,13.22006925,14.18741388,-1085.269077,-1084.95947,-1085.23575,8.42483992,-0.906874328,4.665857124,3.758982796,1.514186063,0.660420819,34.9
00006637_LB-C,FC1=C(F)N(c2ccc(F)cc2)[C]S1,40.72006226,-167.645462,-0.32836,0.01594,-8.935135304,0.433749716,-4.250692794,9.36888502,0.964276389,1.037047066,12.63882345,2.366847572,1.346947552,2.114481219,13.06087367,14.63355846,-1097.799485,-1097.473439,-1097.773223,8.872168124,-0.714625787,4.793396956,4.078771169,1.735342848,0.576255004,29.3
00006638_LB-C,FC1=C(F)N(c2ccccc2)[C]N1c1ccccc1,57.21844101,-110.0072174,-0.30802,0.03049,-8.381655428,0.829675586,-3.775989921,9.211331014,0.773943519,1.292083951,13.47499771,2.920327448,1.503206571,1.650103877,13.21713269,14.16918112,-886.759584,-886.454526,-886.711962,8.301055261,-1.295861291,4.798458276,3.502596985,1.2783466,0.782260461,35.1
00006640_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1C1CCCCC1,7.094837666,62.05299377,-0.29892,0.05254,-8.134031688,1.429686956,-3.352172366,9.563718644,0.587483802,1.702174592,14.81953751,3.167951188,1.66548881,1.868077434,13.37941493,14.38715468,-1021.238045,-1020.945641,-1021.189229,7.956722206,-1.328351702,4.642536954,3.314185252,1.182954922,0.845340749,32.9
00006641_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccc1,-23.26945686,-49.20828629,-0.30334,0.04796,-8.254306076,1.305058744,-3.474623666,9.55936482,0.631475514,1.583592678,14.43075004,3.0476768,1.637812377,1.811365958,13.35173849,14.3304432,-1056.913342,-1056.616391,-1056.868163,8.080452441,-1.229383841,4.654918141,3.4255343,1.260418002,0.793387589,33.9
00006642_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccn1,-16.71518898,-57.40061951,-0.30615,0.03019,-8.33077011,0.821512166,-3.754628972,9.152282276,0.770148816,1.29845035,13.49587085,2.971212766,1.630012937,1.796294296,13.34393905,14.31537154,-1072.953684,-1072.653825,-1072.924388,8.159583193,-0.797185174,4.478384184,3.681199009,1.512959316,0.660956305,33.6
00006643_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(Cl)cc(Cl)cc1Cl,-1.310779929,-72.88924408,-0.31068,0.01322,-8.454037752,0.359734708,-4.047151522,8.81377246,0.929195501,1.076199786,12.76719114,2.847945124,1.615431085,1.77575159,13.3293572,14.29482884,-2396.417951,-2396.115963,-2396.413621,8.217516263,-0.117825362,4.167670813,4.049845451,1.967675581,0.508213859,36.1
00006644_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(F)c(F)c(F)c(F)c1F,-4.723111629,-80.00653839,-0.31782,0.01656,-8.648327148,0.450620784,-4.098853182,9.098947932,0.923216482,1.08316957,12.79004256,2.653655728,1.615965619,1.740271502,13.32989173,14.25934875,-1513.828096,-1513.516771,-1513.81424,8.471589105,-0.377041158,4.424315132,4.047273973,1.851182175,0.540195348,36
00006645_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(F)cccc1F,-6.177487373,-74.61830902,-0.30449,0.0306,-8.285599186,0.83266884,-3.726465173,9.118268026,0.761468222,1.313252439,13.54440158,3.01638369,1.609311176,1.778091181,13.32323729,14.29716843,-1216.092426,-1215.794381,-1216.064211,8.110221713,-0.767769651,4.438995682,3.671226031,1.518124992,0.65870729,39.1
00006646_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-11.01737309,-87.66301727,-0.3198,0.00363,-8.70220572,0.098777382,-4.301714169,8.800983102,1.051288508,0.95121367,12.3574066,2.599777156,1.686607621,1.77771884,13.40053374,14.29679609,-1691.800473,-1691.487869,-1691.802168,8.506392486,0.046123323,4.230134581,4.276257904,2.161442067,0.462654084,38.1
00006647_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(Cl)cc(Cl)c1,-3.869428396,-73.3335495,-0.3128,0.0207,-8.51172592,0.56327598,-3.97422497,9.0750019,0.870218226,1.149137044,13.00632619,2.790256956,1.614585918,1.781934777,13.32851203,14.30101202,-1936.815109,-1936.510893,-1936.801784,8.278143262,-0.362591905,4.320367584,3.957775679,1.812807362,0.551630593,36.8
00006648_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(F)c(F)c(F)c1,-5.852144241,-75.4782486,-0.31421,0.02557,-8.550093994,0.695795498,-3.927149248,9.245889492,0.834019335,1.19901297,13.16985142,2.751888882,1.613681849,1.74433644,13.32760796,14.26341369,-1315.344958,-1315.036441,-1315.324006,8.395179494,-0.570133253,4.482656373,3.912523121,1.707451553,0.585668155,36.7
00006649_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(F)cc(F)c1,-6.237423897,-74.33360291,-0.31253,0.02536,-8.504378842,0.690081104,-3.907148869,9.194459946,0.830163619,1.204581816,13.18810967,2.797604034,1.612058559,1.753940508,13.32598467,14.27301775,-1216.103971,-1215.797661,-1216.083129,8.335123934,-0.567139999,4.451131966,3.883991968,1.694556993,0.590124737,36.8
00006650_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Br)cc1,-5.912343502,-71.48852539,-0.30519,0.02932,-8.304647166,0.797838248,-3.753404459,9.102485414,0.773857051,1.292228324,13.47547106,2.99733571,1.608648807,1.773677847,13.32257492,14.29275509,-3591.20913,-3590.910886,-3591.186866,8.115636782,-0.60583461,4.360735696,3.754901086,1.616617373,0.618575562,36.2
00006651_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C(F)(F)F)cc1,-13.73082256,-83.58078766,-0.31259,0.01669,-8.506011526,0.454158266,-4.02592663,8.960169792,0.904451902,1.105641989,12.86372154,2.79597135,1.644435685,1.804047855,13.3583618,14.3231251,-1354.699135,-1354.394656,-1354.687411,8.285299861,-0.319026454,4.302163157,3.983136704,1.843883811,0.542333521,36.3
00006652_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Cl)cc1,-9.86847496,-71.8204422,-0.30464,0.03115,-8.289680896,0.84763511,-3.721022893,9.137316006,0.757662937,1.319848115,13.56602643,3.01230198,1.607879569,1.764772286,13.32180568,14.28384953,-1477.203126,-1476.904845,-1477.177142,8.116643603,-0.707061018,4.411852311,3.704791293,1.555523345,0.642870455,32
00006653_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(F)cc1,-9.606702805,-72.18053436,-0.30415,0.03664,-8.27634731,0.997025696,-3.639660807,9.273373006,0.714256333,1.40005759,13.82900446,3.025635566,1.611262293,1.773186337,13.32518841,14.29226358,-1116.847492,-1116.549539,-1116.814698,8.107718264,-0.892370652,4.500044458,3.607673806,1.446131301,0.691500142,31.9
00006654_LB-C,FC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccccc1,-6.310380936,-69.04162598,-0.30253,0.04035,-8.232264842,1.09797999,-3.567142426,9.330244832,0.681895562,1.466500232,14.046846,3.069718034,1.606062424,1.785375576,13.31998854,14.30445282,-1017.594458,-1017.298166,-1017.55798,8.062520129,-0.992617449,4.527568789,3.53495134,1.379976932,0.724649794,36.2
00006655_LB-C,FC1=NN(C2CCCCC2)[C]N1C1CCCCC1,-44.32094574,166.5579224,-0.31053,0.08452,-8.449956042,2.299907528,-3.075024257,10.74986357,0.439809032,2.273714106,16.69341012,2.852026834,1.620195144,1.760898749,13.33412126,14.27997599,-810.852265,-810.516855,-810.774494,9.126975674,-2.116257789,5.621616732,3.505358942,1.092883231,0.915010837,49.6
00006656_LB-C,FC1=NN(C2CCCCC2)[C]O1,-108.2358398,139.7437439,-0.344,0.06089,-9.3607216,1.656902146,-3.851909727,11.01762375,0.673339773,1.485134311,14.10794045,1.941261276,1.412538502,1.47679263,13.12646462,13.99586988,-596.009954,-595.639111,-595.926876,10.09115721,-2.260668689,6.17591295,3.915244261,1.241042235,0.80577435,33.1
00006657_LB-C,FC1=NN(Cc2ccccc2)[C]N1Cc1ccccc1,71.45272064,-81.94687653,-0.32328,0.04024,-8.796901392,1.094986736,-3.850957328,9.891888128,0.749597658,1.334048992,13.612586,2.505081484,1.567359236,2.484326306,13.28128535,15.00340355,-882.196574,-881.877129,-882.157676,8.692545673,-1.058469037,4.875507355,3.817038318,1.494181063,0.669262933,30.4
00006658_LB-C,FC1=NN(Cc2ccccc2)[C]O1,62.16156769,-165.0407257,-0.33943,0.03472,-9.236365502,0.944779808,-4.145792847,10.18114531,0.844089629,1.184708313,13.12295159,2.065617374,1.362084043,1.516431276,13.07601016,14.03550852,-631.686213,-631.345699,-631.650939,9.26586266,-0.959854924,5.112858792,4.153003868,1.686672939,0.592883171,24.5
00006659_LB-C,FC1=NN(Cc2ccccn2)[C]N1Cc1ccccn1,78.11817932,-89.04999542,-0.32925,0.02241,-8.95935345,0.609807474,-4.174772988,9.569160924,0.910671774,1.098090474,12.83896284,2.342629426,1.549324488,1.691796565,13.2632506,14.21087381,-914.275735,-913.935708,-914.25299,9.252610708,-0.618923293,4.935767,4.316843707,1.887765325,0.529726861,28.6
00006660_LB-C,FC1=NN(Cc2ccccn2)[C]O1,55.09460449,-176.4533997,-0.34998,0.02083,-9.523445772,0.566813462,-4.478316155,10.09025923,0.993795854,1.006242878,12.53782759,1.778537104,1.358995408,1.475213431,13.07292152,13.99429068,-647.725265,-647.372763,-647.702429,9.592072923,-0.62139953,5.106736227,4.485336696,1.969775252,0.507672131,24
00006661_LB-C,FC1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,45.09833527,-133.2543793,-0.33824,0.00085,-9.203983936,0.02312969,-4.590427123,9.227113626,1.141853348,0.875769206,12.11005132,2.09799894,1.521290222,2.153947068,13.23521634,14.67302431,-3561.202557,-3560.872623,-3561.204464,8.977966048,0.05189214,4.463036954,4.514929094,2.283712294,0.43788353,33.4
00006662_LB-C,FC1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]O1,40.20090103,-187.9949036,-0.35475,-0.00174,-9.65324415,-0.047347836,-4.850295993,9.605896314,1.224527647,0.816641423,11.91619257,1.648738726,1.357063123,1.403569359,13.07098924,13.9226466,-1971.186263,-1970.83236,-1971.186967,9.630196094,0.019156826,4.805519634,4.82467646,2.421954826,0.412889617,26.7
00006663_LB-C,FC1=NN(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,22.27376366,-120.7408142,-0.3556,-0.00074,-9.67637384,-0.020136436,-4.848255138,9.656237404,1.217118889,0.821612423,11.9324907,1.625609036,1.51650571,1.823866875,13.23043182,14.34294412,-1796.021353,-1795.670046,-1796.02295,9.5595553,0.043456606,4.758049347,4.801505953,2.42267973,0.412766074,32.5
00006664_LB-C,FC1=NN(c2c(F)c(F)c(F)c(F)c2F)[C]O1,32.86197281,-174.0332642,-0.36329,-0.00093,-9.885629506,-0.025306602,-4.955468054,9.860322904,1.245226139,0.803066984,11.87168687,1.41635337,1.339947798,1.367881664,13.05387391,13.88695891,-1088.595931,-1088.22762,-1088.595458,10.02225795,-0.012870992,5.017564469,5.004693477,2.49592775,0.400652623,25.7
00006665_LB-C,FC1=NN(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,34.09709549,-122.9760284,-0.33206,0.01919,-9.035817484,0.522186766,-4.256815359,9.55800425,0.947921581,1.054939586,12.69748659,2.266165392,1.498835706,1.644419891,13.21276182,14.16349714,-1200.560488,-1200.217344,-1200.542158,9.337428642,-0.498784962,4.918106802,4.41932184,1.985561346,0.503635912,32.4
00006666_LB-C,FC1=NN(c2c(F)cccc2F)[C]O1,38.40079117,-181.2017059,-0.35327,0.01326,-9.612971278,0.360823164,-4.626074057,9.973794442,1.072839495,0.932105879,12.29475902,1.689011598,1.326060474,1.423220402,13.03998659,13.94229765,-790.866146,-790.508702,-790.851623,9.726551662,-0.395191162,5.060871412,4.66568025,2.150674303,0.464970451,25.6
00006667_LB-C,FC1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,14.85625935,-105.8502655,-0.35113,-0.0183,-9.554738882,-0.49796862,-5.026353751,9.056770262,1.394770503,0.716963829,11.58938557,1.747243994,1.664195367,1.681249406,13.37812148,14.20032665,-2151.970701,-2151.626007,-2151.993407,9.379606312,0.617862048,4.380872132,4.99873418,2.851868606,0.350647291,38.4
00006668_LB-C,FC1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]O1,17.65467644,-151.5872803,-0.35962,-0.01486,-9.785763668,-0.404361404,-5.095062536,9.381402264,1.383570468,0.722767667,11.60841427,1.516219208,1.47876325,1.466146896,13.19268936,13.98522414,-1266.572249,-1266.214125,-1266.589077,9.745055414,0.457913439,4.643570987,5.101484426,2.802276893,0.356852673,30.1
00006669_LB-C,FC1=NN(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,48.4072876,-129.8053436,-0.33217,-0.00288,-9.038810738,-0.078368832,-4.558589785,8.960441906,1.159582365,0.862379448,12.06615112,2.263172138,1.51623832,1.613007077,13.23016443,14.13208432,-2642.000952,-2641.675149,-2642.009911,8.865555754,0.243786933,4.310884411,4.554671343,2.406122395,0.415606455,35.9
00006670_LB-C,FC1=NN(c2cc(Cl)cc(Cl)c2)[C]O1,41.47100067,-186.6399078,-0.34216,-0.00389,-9.310652624,-0.105852346,-4.708252485,9.204800278,1.204134842,0.830471775,11.96153733,1.991330252,1.357381457,1.445292161,13.07130757,13.96436941,-1511.587447,-1511.246842,-1511.594602,9.268338897,0.194697567,4.536820665,4.731518232,2.467285621,0.405303704,28.3
00006671_LB-C,FC1=NN(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,31.04154587,-123.620697,-0.33177,-0.0017,-9.027926178,-0.04625938,-4.537092779,8.981666798,1.145957167,0.872632964,12.09976871,2.274056698,1.520960941,1.588179844,13.23488706,14.10725709,-1399.06124,-1398.731145,-1399.067187,8.982347083,0.161826196,4.410260444,4.572086639,2.369925371,0.421954215,35.2
00006672_LB-C,FC1=NN(c2cc(F)c(F)c(F)c2)[C]O1,36.97530365,-180.5569305,-0.34127,-0.00201,-9.286434478,-0.054694914,-4.670564696,9.231739564,1.181476927,0.846398247,12.0137545,2.015548398,1.361517421,1.41281115,13.07544354,13.9318884,-890.117746,-889.773926,-890.120193,9.355823548,0.066586296,4.644618626,4.711204922,2.389372907,0.418519854,27.9
00006673_LB-C,FC1=NN(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,34.88391495,-124.3087006,-0.33254,0.00087,-9.048878956,0.023673918,-4.512602519,9.072552874,1.122263038,0.891056701,12.16017352,2.25310392,1.515188702,1.613104347,13.22911482,14.13218159,-1200.579901,-1200.250189,-1200.582921,8.971925117,0.082178428,4.444873344,4.527051772,2.305374772,0.433768952,35.3
00006674_LB-C,FC1=NN(c2cc(F)cc(F)c2)[C]O1,37.96841049,-181.3289948,-0.34417,-0.00082,-9.365347538,-0.022313348,-4.693830443,9.34303419,1.179062592,0.848131394,12.01943687,1.936635338,1.356845415,1.435108951,13.07077153,13.9541862,-790.877097,-790.531169,-790.878362,9.413185179,0.034422421,4.689381379,4.7238038,2.37923945,0.420302379,27.9
00006675_LB-C,FC1=NN(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,54.1787529,-123.5235977,-0.3127,0.008,-8.50900478,0.2176912,-4.14565679,8.72669598,0.984706598,1.015530923,12.56827975,2.792978096,1.503168936,1.611516874,13.21709505,14.13059412,-5950.790147,-5950.480967,-5950.787965,8.413220652,-0.059375275,4.236297963,4.176922689,2.059189804,0.48562789,34.7
00006676_LB-C,FC1=NN(c2ccc(Br)cc2)[C]O1,43.13037109,-183.8353271,-0.32462,0.00408,-8.833364668,0.111022512,-4.361171078,8.94438718,1.063226177,0.940533653,12.32239066,2.468618208,1.339028666,1.445241179,13.05295478,13.96431843,-3165.982279,-3165.656978,-3165.981143,8.851895631,-0.03091215,4.441403891,4.41049174,2.189897369,0.456642404,27.6
00006677_LB-C,FC1=NN(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,34.75685883,-108.5454407,-0.33483,-0.00605,-9.111193062,-0.16462897,-4.637911016,8.946564092,1.202149695,0.831843159,11.9660336,2.190789814,1.586710937,1.656271564,13.30063705,14.17534881,-1477.769517,-1477.439875,-1477.779163,8.970020319,0.262481164,4.353769577,4.616250742,2.447278219,0.408617211,34.9
00006678_LB-C,FC1=NN(c2ccc(C(F)(F)F)cc2)[C]O1,30.69594574,-164.2425232,-0.34668,-0.00607,-9.433648152,-0.165173198,-4.799410675,9.268474954,1.242617741,0.804752714,11.87721377,1.868334724,1.413246491,1.457441194,13.12717261,13.97651844,-929.471909,-929.125702,-929.451195,9.42077716,-0.56365694,4.99221705,4.42856011,1.964272031,0.509094455,27.6
00006679_LB-C,FC1=NN(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,53.96288681,-124.2813797,-0.31273,0.00982,-8.509821122,0.267215948,-4.121302587,8.77703707,0.96758934,1.033496297,12.62718175,2.792161754,1.502910979,1.613808405,13.21683709,14.13288565,-1722.783444,-1722.473871,-1722.778438,8.423914732,-0.136220268,4.2800675,4.143847232,2.0059812,0.498509158,34.8
00006680_LB-C,FC1=NN(c2ccc(Cl)cc2)[C]O1,42.72818756,-184.0543365,-0.32564,0.00539,-8.861120296,0.146669446,-4.357225425,9.007789742,1.053833068,0.948916892,12.34987629,2.44086258,1.339249996,1.443778551,13.05317611,13.9628558,-1051.978943,-1051.652235,-1051.975459,8.890182071,-0.094804518,4.492493294,4.397688777,2.152442453,0.464588495,27.6
00006681_LB-C,FC1=NN(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,55.27995682,-125.1869125,-0.31298,0.01968,-8.516623972,0.535520352,-3.99055181,9.052144324,0.879598423,1.136882438,12.96614774,2.785358904,1.500308159,1.619899495,13.21423427,14.13897674,-1002.071754,-1001.760898,-1002.05592,8.458826958,-0.430865308,4.444846133,4.013980825,1.812440924,0.551742121,34.6
00006682_LB-C,FC1=NN(c2ccc(F)cc2)[C]O1,41.26142502,-182.6335297,-0.32771,0.01233,-8.917447894,0.335516562,-4.290965666,9.252964456,0.994945265,1.005080415,12.53401629,2.384534982,1.337622398,1.44747339,13.05154851,13.96655064,-691.623163,-691.293199,-691.611246,8.97878239,-0.324278254,4.651530322,4.327252068,2.012790325,0.496822738,27.6
00006683_LB-C,FC1=NN(c2ccccc2)[C]N1c1ccccc1,57.64730453,-121.0174026,-0.31063,0.0233,-8.452677182,0.63402562,-3.909325781,9.086702802,0.840944642,1.189138917,13.13747795,2.849305694,1.495999335,1.66015175,13.20992545,14.179229,-803.562287,-803.254912,-803.542439,8.364104075,-0.540091867,4.452097971,3.912006104,1.718716867,0.581829398,34.6
00006684_LB-C,FC1=NN(c2ccccc2)[C]O1,46.06779099,-183.7699127,-0.32844,0.01441,-8.937312216,0.392116274,-4.272597971,9.32942849,0.978360756,1.022117858,12.58987594,2.36467066,1.333454745,1.479054078,13.04738086,13.99813132,-592.368588,-592.038843,-592.354595,8.972823093,-0.38076912,4.676796107,4.296026986,1.973129408,0.506809131,27.6
00006685_LB-C,F[C@@H]1CCN2[C]N(C3CCCCC3)N=C12,-76.69424438,125.5533676,-0.31223,0.05848,-8.496215422,1.591322672,-3.452446375,10.08753809,0.590797569,1.69262714,14.78823484,2.805767454,1.515932041,2.753967702,13.22985816,15.27304495,-692.892846,-692.583106,-692.837482,8.428459036,-1.50653195,4.967495493,3.460963543,1.205664773,0.829417947,30.7
00006686_LB-C,F[C@@H]1CCN2[C]N(Cc3ccccc3)N=C12,113.0057144,-61.42265701,-0.31815,0.05035,-8.65730691,1.37009399,-3.64360646,10.0274009,0.661979518,1.510620755,14.19150134,2.644675966,1.476229816,2.619661171,13.19015593,15.13873842,-728.569496,-728.253309,-728.517761,8.603890932,-1.407781779,5.005836355,3.598054576,1.293090287,0.773341205,27
00006687_LB-C,F[C@@H]1CCN2[C]N(Cc3ccccn3)N=C12,99.25325012,-97.42121887,-0.32117,0.03301,-8.739485338,0.898248314,-3.920618512,9.637733652,0.797451459,1.253994822,13.35011715,2.562497538,1.472470374,2.568807411,13.18639649,15.08788466,-744.609507,-744.289573,-744.575895,8.705852048,-0.914629577,4.810240812,3.895611235,1.577445651,0.633936262,25.4
00006688_LB-C,F[C@@H]1CCN2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,102.2519379,-127.682869,-0.32697,0.0155,-8.897311458,0.4217767,-4.237767379,9.319088158,0.963542358,1.037837093,12.64141366,2.404671418,1.464927594,2.403018905,13.17885371,14.92209615,-2068.071084,-2067.748462,-2068.059401,8.778996291,-0.317910786,4.548453539,4.230542752,1.967426052,0.508278316,28.4
00006689_LB-C,F[C@@H]1CCN2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,96.99728394,-22.13042068,-0.3365,0.00126,-9.1566361,0.034286364,-4.561174868,9.190922464,1.131786078,0.883559199,12.1355919,2.145346776,1.553121077,1.628952126,13.26704719,14.14802937,-1363.458956,-1363.128082,-1363.461791,9.003544764,0.077144319,4.463200222,4.540344541,2.309411132,0.433010817,31.8
00006690_LB-C,F[C@@H]1CCN2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,99.60096741,-126.5665894,-0.32273,0.01068,-8.781935122,0.290617752,-4.245658685,9.072552874,0.993414859,1.006628792,12.53909286,2.520047754,1.45920668,1.620426731,13.17313279,14.13950398,-1608.474927,-1608.1579,-1608.469357,8.626748508,-0.151567498,4.389158003,4.237590505,2.045628487,0.488847318,30
00006691_LB-C,F[C@@H]1CCN2[C]N(c3ccc(Br)cc3)N=C12,99.09716034,-123.3792953,-0.30555,0.01915,-8.31444327,0.52109831,-3.89667248,8.83554158,0.859260085,1.163791985,13.05437447,2.987539606,1.449077339,1.604423872,13.16300345,14.12350112,-3262.866923,-3262.564309,-3262.852658,8.2345506,-0.388170621,4.31136061,3.923189989,1.784984032,0.560229101,29.4
00006692_LB-C,F[C@@H]1CCN2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,108.0062103,-77.01197815,-0.32409,0.00939,-8.818942626,0.255515046,-4.28171379,9.074457672,1.010147033,0.989954895,12.48442515,2.48304025,1.500284505,1.630076094,13.21421062,14.14915334,-1026.357181,-1026.037599,-1026.351141,8.696273635,-0.164356856,4.430315245,4.265958389,2.053849441,0.486890607,29.4
00006693_LB-C,F[C@@H]1CCN2[C]N(c3ccc(Cl)cc3)N=C12,99.42645264,-123.4760895,-0.30565,0.0205,-8.31716441,0.5578337,-3.879665355,8.87499811,0.847989097,1.179260445,13.10508999,2.984818466,1.448987708,1.607624452,13.16291382,14.1267017,-1148.863488,-1148.560411,-1148.847018,8.247149478,-0.448171758,4.347660618,3.89948886,1.748758091,0.571834381,29.4
00006694_LB-C,F[C@@H]1CCN2[C]N(c3ccccc3)N=C12,98.85626984,-120.4339294,-0.30689,0.02784,-8.350906546,0.757565376,-3.796670585,9.108471922,0.791280231,1.26377478,13.38218212,2.95107633,1.444988993,1.655572468,13.15891511,14.17464971,-689.253964,-688.949841,-689.228918,8.275612602,-0.681536724,4.478574663,3.797037939,1.609607765,0.621269369,29.3
00006695_LB-C,F[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-51.29355621,10.63188839,-0.30164,0.03144,-8.208046696,0.855526416,-3.67626014,9.063573112,0.745560744,1.341272336,13.63626874,3.09393618,1.752612814,2.478761273,13.46653893,14.99783852,-1293.563754,-1293.271595,-1293.537295,7.950055413,-0.719986433,4.335020923,3.61503449,1.507313874,0.663431829,52.1
00006696_LB-C,F[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-94.22476196,-51.19762802,-0.31557,0.03585,-8.587101498,0.97552869,-3.805786404,9.562630188,0.757323554,1.320439586,13.56796565,2.714881378,1.729740099,2.388142294,13.44366621,14.90721954,-1329.247836,-1328.942005,-1329.215219,8.322089673,-0.887554234,4.604821954,3.71726772,1.500392354,0.666492333,46.6
00006697_LB-C,F[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-47.21146393,-128.2111816,-0.31491,0.03066,-8.569141974,0.834301524,-3.867420225,9.403443498,0.795290534,1.257402116,13.36128844,2.732840902,1.722536196,2.606151898,13.43646231,15.12522914,-1345.276128,-1344.969482,-1345.250085,8.344266964,-0.70866649,4.526466727,3.817800237,1.61004151,0.621101999,35.6
00006698_LB-C,F[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-31.60661125,-123.7584915,-0.31996,0.01695,-8.706559544,0.46123323,-4.122663157,9.167792774,0.926959843,1.078795384,12.77570117,2.595423332,1.708987958,1.804271076,13.42291407,14.32334832,-2668.740556,-2668.40666,-2668.733095,9.085777614,-0.203024255,4.644400935,4.441376679,2.123613689,0.470895439,38.6
00006699_LB-C,F[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-64.33229065,-106.5438461,-0.32578,0.00502,-8.864929892,0.136601228,-4.364164332,9.00153112,1.057927261,0.945244571,12.33783607,2.437052984,1.765224801,1.830961546,13.47915092,14.35003879,-1964.132463,-1963.80766,-1964.134288,8.838344354,0.049660805,4.394341775,4.44400258,2.247112303,0.445015587,49.2
00006700_LB-C,F[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-86.50897217,-131.458252,-0.31994,0.01271,-8.706015316,0.345856894,-4.180079211,9.05187221,0.965162886,1.036094544,12.63570047,2.59596756,1.711276121,1.820172964,13.42520224,14.33925021,-2209.146436,-2208.822318,-2209.128087,8.819704545,-0.499301979,4.659503262,4.160201283,1.857201696,0.538444479,35.9
00006701_LB-C,F[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-35.17441559,-127.2903061,-0.30371,0.02136,-8.264374294,0.581235504,-3.841569395,8.845609798,0.834179653,1.198782537,13.16909591,3.037608582,1.707519648,1.803506438,13.42144576,14.32258368,-3863.540007,-3863.241654,-3863.525479,8.118602824,-0.395327219,4.256965022,3.861637802,1.751511516,0.570935441,46.7
00006702_LB-C,F[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-94.70800781,-121.8523712,-0.32164,0.01076,-8.752274696,0.292794664,-4.229740016,9.04506936,0.988975313,1.011147586,12.55390836,2.54970818,1.736199824,1.820635546,13.45012594,14.33971279,-1627.030451,-1626.716536,-1627.025785,8.542066631,-0.126968392,4.334517512,4.207549119,2.042149968,0.489680002,35
00006703_LB-C,F[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-36.39632797,-126.6751785,-0.30891,0.01649,-8.405873574,0.448715986,-3.978578794,8.85458956,0.893835288,1.118774357,12.90677786,2.896109302,1.710237743,1.797177162,13.42416386,14.31625441,-1749.537083,-1749.233505,-1749.528302,8.260782389,-0.238943303,4.249862846,4.010919543,1.892705266,0.528344279,53.6
00006704_LB-C,F[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-84.21554565,-129.1920929,-0.30472,0.02569,-8.291857808,0.699060866,-3.796398471,8.990918674,0.801511051,1.247643434,13.32929323,3.010125068,1.705263291,1.835830454,13.41918941,14.3549077,-1289.925293,-1289.626545,-1289.900649,8.129351327,-0.670597742,4.399974534,3.729376793,1.580492245,0.632714272,35.1
00006705_LB-C,F[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-54.46556473,14.41552544,-0.31255,0.03794,-8.50492307,1.032400516,-3.736261277,9.537323586,0.731843069,1.366413159,13.71869647,2.797059806,1.751492906,2.69272379,13.46541902,15.21180104,-1194.315678,-1194.011912,-1194.28189,8.265898132,-0.919418783,4.592658458,3.673239675,1.468941119,0.680762481,33.5
00006706_LB-C,F[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-93.76621246,-50.68262863,-0.31202,0.04037,-8.490501028,1.098524218,-3.695988405,9.589025246,0.712289828,1.403922898,13.84167742,2.811481848,1.725847587,2.471497599,13.4397737,14.99057484,-1229.993824,-1229.690079,-1229.959634,8.265326693,-0.930357766,4.597842229,3.667484464,1.462690716,0.68367153,44.9
00006707_LB-C,F[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-52.29186249,-114.9075012,-0.31827,0.03259,-8.660572278,0.886819526,-3.886876376,9.547391804,0.791200795,1.263901663,13.38259812,2.641410598,1.722549098,2.355036725,13.43647521,14.87411397,-1246.029951,-1245.71787,-1245.993837,8.492160923,-0.9827125,4.737436712,3.754724212,1.48793058,0.672074365,32
00006708_LB-C,F[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-43.89208603,-114.5056381,-0.32179,0.01636,-8.756356406,0.445178504,-4.155588951,9.20153491,0.938371679,1.065675811,12.73268681,2.54562647,1.713026976,1.779447509,13.42695309,14.29852475,-2569.490755,-2569.174595,-2569.457529,8.603156224,-0.904125976,4.7536411,3.849515124,1.558675379,0.641570409,34.3
00006709_LB-C,F[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-64.1092453,-103.5984344,-0.31826,0.00319,-8.660300164,0.086804366,-4.286747899,8.74710453,1.050416597,0.952003236,12.3599953,2.641682712,1.765297735,1.847552254,13.47922385,14.3666295,-1864.878554,-1864.55337,-1864.881947,8.848711898,0.09232828,4.378191809,4.470520089,2.282397704,0.438135737,57.7
00006710_LB-C,F[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-38.94267654,-118.777092,-0.31489,0.01307,-8.568597746,0.355652998,-4.106472374,8.924250744,0.944791661,1.058434406,12.70894485,2.73338513,1.712207318,1.834728468,13.42613343,14.35380571,-2109.892578,-2109.568353,-2109.887288,8.822616165,-0.143948306,4.483282235,4.339333929,2.100003743,0.476189627,55.6
00006711_LB-C,F[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-45.8938446,-118.0022964,-0.30654,0.01762,-8.341382556,0.479464868,-3.930958844,8.820847424,0.87590436,1.141677158,12.9818679,2.96060032,1.709294767,1.799323358,13.42322088,14.3184006,-3764.289201,-3763.988199,-3764.279942,8.190685823,-0.251950353,4.221318088,3.969367735,1.866227549,0.535840338,36
00006712_LB-C,F[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-60.97257996,-98.9695816,-0.31509,0.01089,-8.574040026,0.296332146,-4.13885394,8.870372172,0.965580226,1.035646726,12.63423223,2.72794285,1.735492883,1.834212367,13.449419,14.35328961,-1527.776524,-1527.462151,-1527.771632,8.554529452,-0.133118169,4.343823811,4.210705642,2.040833465,0.489995885,54.6
00006713_LB-C,F[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-45.91477585,-117.899559,-0.30663,0.01888,-8.343831582,0.513751232,-3.915040175,8.857582814,0.865221353,1.155773602,13.02808508,2.958151294,1.708749589,1.80141956,13.4226757,14.32049681,-1650.285773,-1649.984479,-1650.252499,8.198631552,-0.905432124,4.552031838,3.646599714,1.460632301,0.684635003,36.1
00006714_LB-C,F[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-80.27761841,-127.021904,-0.30598,0.02662,-8.326144172,0.724367468,-3.800888352,9.05051164,0.798117987,1.252947579,13.34668362,2.975838704,1.706214442,1.832883482,13.42014056,14.35196073,-1190.676749,-1190.376857,-1190.655964,8.160481169,-0.565588949,4.363035059,3.79744611,1.652587793,0.605111574,32.1
00006715_LB-C,F[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(C3CCCCC3)N=C12,59.53875732,100.2203979,-0.30908,0.05965,-8.410499512,1.62316001,-3.393669751,10.03365952,0.573917939,1.742409381,14.95145292,2.891483364,1.688138416,2.799281066,13.40206453,15.31835831,-927.595134,-927.293212,-927.542229,8.215720311,-1.439619117,4.827669714,3.388050597,1.188864144,0.841139002,35.4
00006716_LB-C,F[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccc3)N=C12,20.21721649,151.9405365,-0.31435,0.05089,-8.55390359,1.384788146,-3.584557722,9.938691736,0.646415766,1.546991971,14.31074948,2.748079286,1.662347712,2.654951162,13.37627383,15.17402841,-963.261401,-962.954747,-963.210101,8.344484656,-1.39594482,4.870214738,3.474269918,1.239221689,0.806958117,38.3
00006717_LB-C,F[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccn3)N=C12,-7.684472561,144.4638672,-0.31746,0.03438,-8.638531044,0.935527932,-3.851501556,9.574058976,0.774700901,1.290820752,13.47085614,2.663451832,1.659315359,2.611641045,13.37324147,15.13071829,-979.298417,-978.98694,-979.264252,8.475725238,-0.929677481,4.702701359,3.773023878,1.513567214,0.660690844,31.7
00006718_LB-C,F[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-7.083814621,136.7065277,-0.32176,0.01602,-8.755540064,0.435926628,-4.159806718,9.191466692,0.941307438,1.06235217,12.72178979,2.546442812,1.653571269,1.759073295,13.36749738,14.27815054,-2302.772681,-2302.435562,-2302.761618,9.173479957,-0.301039718,4.737259837,4.436220119,2.07715532,0.481427648,39.9
00006719_LB-C,F[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,13.820467,128.077774,-0.33491,0.00235,-9.113369974,0.06394679,-4.524711592,9.177316764,1.115413988,0.896528115,12.17811232,2.188612902,1.712853604,1.771619912,13.42677972,14.29069716,-1598.153072,-1597.825693,-1598.156443,8.908440921,0.091729629,4.408355646,4.500085275,2.296861813,0.435376649,36.5
00006720_LB-C,F[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-5.991866589,138.2930756,-0.32043,0.01374,-8.719348902,0.373884636,-4.172732133,9.093233538,0.957398344,1.044497316,12.66325014,2.582633974,1.650091472,1.771073791,13.36401759,14.29015104,-1843.172437,-1842.846877,-1843.165946,8.858943384,-0.176629197,4.517786291,4.341157093,2.085716731,0.479451493,41.1
00006721_LB-C,F[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Br)cc3)N=C12,-3.539913893,138.7123566,-0.3042,0.0199,-8.27770788,0.54150686,-3.86810051,8.81921474,0.84827289,1.178865919,13.10379648,3.024274996,1.644352685,1.752683889,13.3582788,14.27176113,-3497.559346,-3497.259622,-3497.546278,8.155909654,-0.355598575,4.255754114,3.900155539,1.787134879,0.559554856,31.6
00006722_LB-C,F[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,9.759007454,131.4853821,-0.32165,0.0118,-8.75254681,0.32109452,-4.215726145,9.07364133,0.979339291,1.02109658,12.58652753,2.549436066,1.676899793,1.77066371,13.39082591,14.28974096,-1261.057663,-1260.742447,-1261.051068,8.577468662,-0.179459183,4.378463923,4.19900474,2.013450506,0.496659837,35.5
00006723_LB-C,F[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Cl)cc3)N=C12,-3.668631315,138.717804,-0.30422,0.02123,-8.278252108,0.577698022,-3.850277043,8.85595013,0.836987172,1.194761441,13.15591219,3.023730768,1.644284132,1.755240958,13.35821025,14.2743182,-1383.555908,-1383.255876,-1383.540741,8.164290765,-0.412715304,4.288503034,3.875787731,1.751395582,0.570973234,31.5
00006724_LB-C,F[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccccc3)N=C12,-5.067065239,143.8228302,-0.30474,0.03137,-8.292402036,0.853621618,-3.719390209,9.146023654,0.756277485,1.322265994,13.57395378,3.00958084,1.641448218,1.790451619,13.35537433,14.30952886,-923.94374,-923.643602,-923.917422,8.167175173,-0.716149625,4.441662399,3.725512774,1.562415621,0.640034564,35.7
00006725_LB-C,F[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(C3CCCCC3)N=C12,12.79108238,154.6250763,-0.30518,0.04909,-8.304375052,1.335807626,-3.484283713,9.640182678,0.629668202,1.588138001,14.44565252,2.997607824,1.677333944,1.824449145,13.39126006,14.34352639,-1038.479922,-1038.175767,-1038.431233,8.276483367,-1.324895855,4.800689611,3.475793756,1.258271542,0.794741013,35.8
00006726_LB-C,F[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,15.98756218,-25.47730446,-0.30779,0.04773,-8.375396806,1.298800122,-3.538298342,9.674196928,0.647059144,1.545453781,14.30570631,2.92658607,1.642895354,1.805284712,13.35682147,14.32436196,-1074.15745,-1073.849953,-1074.113014,8.367423866,-1.20916577,4.788294818,3.579129048,1.337654136,0.747577399,30.4
00006727_LB-C,F[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,44.17559052,-31.96100616,-0.30785,0.03038,-8.37702949,0.826682332,-3.775173579,9.203711822,0.774249337,1.291573596,13.47332444,2.924953386,1.63897089,1.793166464,13.352897,14.31224371,-1090.196404,-1089.889578,-1090.166317,8.349165016,-0.818709392,4.583937204,3.765227812,1.546371585,0.6466751,30.5
00006728_LB-C,F[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,47.3482399,-49.43169785,-0.30779,0.01633,-8.375396806,0.444362162,-3.965517322,8.819758968,0.891482845,1.121726577,12.91645712,2.92658607,1.632195851,1.786043379,13.34612197,14.30512063,-2413.661246,-2413.354888,-2413.613733,8.336430081,-1.292895248,4.814662665,3.521767417,1.288028529,0.776380319,33.6
00006729_LB-C,F[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-1.827011466,-51.24489975,-0.31884,-0.00105,-8.676082776,-0.02857197,-4.352327373,8.647510806,1.095272038,0.913015183,12.23216749,2.6259001,1.694708195,1.79247751,13.40863431,14.31155476,-1709.042957,-1708.725707,-1709.049841,8.63281665,0.187323278,4.222746686,4.410069964,2.302851501,0.43424424,33.4
00006730_LB-C,F[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,46.50286484,-47.07308578,-0.30842,0.01097,-8.392539988,0.298509058,-4.047015465,8.691049046,0.942253006,1.061286081,12.71829446,2.909442888,1.628711418,1.742458454,13.34263753,14.2615357,-1954.057488,-1953.740859,-1954.053319,8.615918371,-0.113444327,4.364681349,4.251237022,2.070370638,0.483005304,41.4
00006731_LB-C,F[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,47.45257187,-46.96005249,-0.30556,0.01929,-8.314715384,0.524907906,-3.894903739,8.83962329,0.858083803,1.165387339,13.05960507,2.987267492,1.627905071,1.734608962,13.34183119,14.25368621,-3608.456649,-3608.155299,-3608.421651,8.20015539,-0.952344577,4.576249984,3.623905406,1.434874673,0.696924978,34
00006732_LB-C,F[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,13.51755047,-46.22820663,-0.31945,0.01147,-8.69268173,0.312114758,-4.190283486,9.004796488,0.974951278,1.025692281,12.60159519,2.609301146,1.657955883,1.761585403,13.371882,14.28066265,-1371.944316,-1371.628671,-1371.938174,8.589142353,-0.167132419,4.378137386,4.211004967,2.025126357,0.493796348,31.1
00006735_LB-C,F[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(C3CCCCC3)N=C12,16.00734901,151.244339,-0.31309,0.04396,-8.519617226,1.196213144,-3.661702041,9.71583037,0.690011112,1.449252023,13.99029532,2.78236565,1.670657671,2.736018598,13.38458379,15.25509584,-963.26638,-962.958631,-963.223755,8.374281139,-1.159885925,4.767083532,3.607197607,1.364762594,0.732728171,27.8
00006736_LB-C,F[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,17.94938469,-9.872878075,-0.32032,0.04718,-8.716355648,1.283833852,-3.716260898,10.0001895,0.690516668,1.448190966,13.9868165,2.585627228,1.636561794,2.515423696,13.35048791,15.03450094,-998.934534,-998.6223,-998.889409,8.496324268,-1.227914425,4.862119346,3.634204921,1.358198398,0.736269459,40.8
00006737_LB-C,F[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,38.3045845,-16.83142281,-0.32087,0.03285,-8.731321918,0.89389449,-3.918713714,9.625216408,0.797712826,1.253583955,13.34877007,2.570660958,1.6303841,2.441154172,13.34431021,14.96023142,-1014.982838,-1014.668414,-1014.950428,8.555917234,-0.881921474,4.718919354,3.83699788,1.559949601,0.641046351,32
00006738_LB-C,F[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,55.07528687,-43.76603317,-0.32624,0.0156,-8.877447136,0.42449784,-4.226474648,9.301944976,0.960180263,1.041471105,12.65332828,2.42453574,1.625927819,2.413576893,13.33985393,14.93265414,-2338.443038,-2338.124449,-2338.406858,8.669252715,-0.984508452,4.826880583,3.842372131,1.529333836,0.653879471,30.1
00006739_LB-C,F[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-2.448620081,-48.92020035,-0.33541,0.00131,-9.126975674,0.035646934,-4.54566437,9.162622608,1.127573701,0.886859989,12.14641401,2.175007202,1.687402038,1.747273926,13.40132815,14.26635117,-1633.832899,-1633.504263,-1633.837368,8.94264565,0.121607747,4.410518952,4.532126698,2.32854372,0.429452963,35
00006740_LB-C,F[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,29.9464035,-57.62172699,-0.32207,0.01143,-8.763975598,0.311026302,-4.226474648,9.0750019,0.984191968,1.01606194,12.57002076,2.538007278,1.620838714,1.739327144,13.33476483,14.25840439,-1878.84709,-1878.532267,-1878.842682,8.566774582,-0.119947851,4.343361217,4.223413365,2.053389019,0.48699978,33.3
00006741_LB-C,F[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,31.99418259,-55.66474915,-0.30509,0.01901,-8.301926026,0.517288714,-3.892318656,8.81921474,0.858928202,1.164241665,13.05584881,3.00005685,1.614253524,1.726862406,13.32817964,14.24593965,-3533.238695,-3532.938016,-3533.226346,8.181896541,-0.336033579,4.25896506,3.922931481,1.806705525,0.55349363,31.2
00006742_LB-C,F[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,7.593967915,-48.11686707,-0.32386,0.00923,-8.812684004,0.251161222,-4.280761391,9.063845226,1.01087991,0.989237189,12.48207204,2.489298872,1.649506528,1.747013403,13.36343264,14.26609065,-1296.73106,-1296.413484,-1296.726989,8.641687566,-0.110777609,4.376232588,4.265454979,2.078740767,0.481060465,32.6
00006743_LB-C,F[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,31.8831768,-55.83532333,-0.30562,0.0201,-8.316348068,0.54694914,-3.884699464,8.863297208,0.851313545,1.174655339,13.08999151,2.985634808,1.614026481,1.728924833,13.3279526,14.24800208,-1419.237365,-1418.935851,-1419.223232,8.20461806,-0.384578716,4.294598388,3.910019672,1.779939875,0.56181673,32.6
00006744_LB-C,F[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccccc3)N=C12,55.37218475,-21.2545929,-0.30443,0.03138,-8.283966502,0.853893732,-3.715036385,9.137860234,0.755182011,1.324184084,13.58024251,3.018016374,1.610186388,1.76236164,13.3241125,14.28143889,-959.621374,-959.321653,-959.594833,8.155828019,-0.722217767,4.439022893,3.716805126,1.556045179,0.642654862,46.4
00006745_LB-C,F[C@@H]1C[C@@H](c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-17.89367485,139.1967773,-0.31278,0.03874,-8.511181692,1.054169636,-3.728506028,9.565351328,0.726672588,1.376135576,13.75057278,2.790801184,1.637560063,2.70949244,13.35148618,15.22856969,-923.943467,-923.637981,-923.906018,8.31270174,-1.019039719,4.66587073,3.646831011,1.425176263,0.701667594,37.2
00006746_LB-C,F[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,55.76675415,-20.5517292,-0.31885,0.03689,-8.67635489,1.003828546,-3.836263172,9.680183436,0.760156831,1.315518008,13.55182956,2.625627986,1.607811078,2.584223179,13.32173719,15.10330043,-959.620203,-959.307566,-959.584784,8.507290462,-0.963800577,4.735545519,3.771744943,1.502050804,0.665756443,30
00006747_LB-C,F[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,66.2179184,-38.11392975,-0.31827,0.03325,-8.660572278,0.90477905,-3.877896614,9.565351328,0.78607056,1.272150429,13.40964286,2.641410598,1.604129118,2.526158024,13.31805523,15.04523527,-975.660664,-975.348208,-975.624129,8.502365198,-0.994168499,4.748266849,3.75409835,1.484041953,0.673835398,31.5
00006748_LB-C,F[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,54.2741394,-83.62140656,-0.32653,0.01466,-8.885338442,0.398919124,-4.243209659,9.284257566,0.969642865,1.031307542,12.62000561,2.416644434,1.584322998,2.397739522,13.29824911,14.91681677,-2299.123232,-2298.80479,-2299.117301,8.665252639,-0.161390813,4.413321726,4.251930913,2.048221001,0.488228565,30.8
00006749_LB-C,F[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,13.63091564,-63.21111298,-0.3357,0.00127,-9.13486698,0.034558478,-4.550154251,9.169425458,1.128964067,0.885767784,12.14283306,2.167115896,1.659745659,1.723013642,13.37367177,14.24209089,-1594.51204,-1594.183545,-1594.516599,8.938808843,0.124056773,4.407376035,4.531432808,2.329490736,0.429278376,38.1
00006750_LB-C,F[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,51.4384346,-82.01561737,-0.32207,0.01141,-8.763975598,0.310482074,-4.226746762,9.074457672,0.984377736,1.015870193,12.56939209,2.538007278,1.588192808,1.720783631,13.30211892,14.23986088,-1839.526221,-1839.200062,-1839.521881,8.875243013,-0.118097476,4.496670244,4.378572768,2.131788462,0.469089695,36.3
00006751_LB-C,F[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,50.00109482,-79.56230164,-0.30577,0.01748,-8.320429778,0.475655272,-3.922387253,8.79608505,0.874543713,1.14345342,12.98769163,2.981553098,1.581483548,1.700518846,13.29540966,14.21959609,-3493.918424,-3493.617119,-3493.907203,8.198930877,-0.305339119,4.252134998,3.946795879,1.83169134,0.54594351,31.6
00006752_LB-C,F[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,23.60680962,-63.87998581,-0.32417,0.00859,-8.821119538,0.233745926,-4.293686806,9.054865464,1.018002226,0.982316124,12.45938036,2.480863338,1.619223397,1.72077246,13.33314951,14.23984971,-1257.408672,-1257.090967,-1257.40516,8.645197837,-0.095566437,4.370382137,4.2748157,2.0906695,0.478315678,31.6
00006753_LB-C,F[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,50.69313812,-80.1980896,-0.30568,0.01987,-8.317980752,0.540690518,-3.888645117,8.85867127,0.853489219,1.171660963,13.08017402,2.984002124,1.580921724,1.704003897,13.29484784,14.22308114,-1379.916546,-1379.61502,-1379.902705,8.204944596,-0.376632987,4.290788792,3.914155805,1.785291284,0.560132685,35.6
00006754_LB-C,F[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccccc3)N=C12,54.71057892,-74.53866577,-0.30709,0.02583,-8.356348826,0.702870462,-3.826739182,9.059219288,0.808233707,1.237265895,13.29526901,2.94563405,1.578237127,1.738520701,13.29216324,14.25759795,-920.303707,-920.001298,-920.281764,8.228972263,-0.59709975,4.413036006,3.815936256,1.649813132,0.606129252,31.5
00006755_LB-C,F[C@H]1CCN2[C]SC=C12,7.941549778,-188.5404053,-0.3148,0.03868,-8.56614872,1.052536952,-3.756805884,9.618685672,0.733654832,1.363038797,13.70763314,2.735834156,1.249755914,1.53378446,12.96368203,14.05286171,-785.008456,-784.670756,-784.96718,9.18928978,-1.123177746,5.156233763,4.033056017,1.577269533,0.634007048,23.6
00006756_LB-C,F[C@H]1C[C@H](C(F)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-20.85057068,-17.50785637,-0.30979,0.03283,-8.429819606,0.893350262,-3.768234672,9.323169868,0.761521711,1.313160197,13.54409915,2.87216327,1.611051631,2.433851359,13.32497775,14.9529286,-1385.679278,-1385.379513,-1385.65017,8.157025321,-0.792069431,4.474547376,3.682477945,1.515308999,0.659931407,53
00006757_LB-C,F[C@H]1C[C@H](C(c2ccccc2)c2ccccc2)N2[C]SC=C12,-18.58542252,-16.70215988,-0.31192,0.0362,-8.487779888,0.98505268,-3.751363604,9.472832568,0.742794132,1.34626804,13.65264786,2.814202988,1.611001259,2.556706111,13.32492737,15.07578336,-1286.430032,-1286.125475,-1286.397289,8.28742235,-0.89098287,4.58920261,3.69821974,1.490109547,0.6710916,33
00006758_LB-C,F[C@H]1C[C@H](C2CCCCC2)N2[C]SC=C12,-78.15544128,145.9060364,-0.31172,0.03905,-8.482337608,1.06260517,-3.709866219,9.544942778,0.720963325,1.387033106,13.78630186,2.819645268,1.527156943,1.709935147,13.24108306,14.22901239,-1019.711648,-1019.377641,-1019.673536,9.08879808,-1.037080877,5.062939478,4.025858601,1.600605493,0.624763569,31.3
00006759_LB-C,F[C@H]1C[C@H](COc2ccccc2)N2[C]SC=C12,90.43486786,-37.91061783,-0.30586,0.03305,-8.322878804,0.89933677,-3.711771017,9.222215574,0.746959555,1.338760571,13.62803357,2.979104072,1.507540857,1.710599698,13.22146697,14.22967694,-1130.597926,-1130.292102,-1130.547054,8.321899194,-1.384298341,4.853098767,3.468800426,1.239679736,0.806659955,28.9
00006760_LB-C,F[C@H]1C[C@H](Cc2ccccc2)N2[C]SC=C12,89.29423523,-36.69823074,-0.31509,0.03479,-8.574040026,0.946684606,-3.81367771,9.520724632,0.763814638,1.309218167,13.53117465,2.72794285,1.489431744,2.581309639,13.20335786,15.10038688,-1055.377904,-1055.069643,-1055.344306,8.388213375,-0.914248617,4.651230996,3.736982379,1.501219496,0.666125109,41.5
00006761_LB-C,F[C@H]1C[C@H](c2ccccc2)N2[C]SC=C12,127.2611313,-98.82904053,-0.31529,0.03122,-8.579482306,0.849539908,-3.864971199,9.429022214,0.79212892,1.262420768,13.3777428,2.72250057,1.439982242,1.583681443,13.15390836,14.10275869,-1016.059972,-1015.727216,-1016.028599,9.054756618,-0.853703252,4.954229935,4.100526683,1.696965956,0.589287013,26.2
00006762_LB-C,F[C@H]1[C@H](F)N(C2CCCCC2)[C]N1C1CCCCC1,-33.60462952,173.4745483,-0.3041,0.06358,-8.27498674,1.730100812,-3.272442964,10.00508755,0.535171876,1.868558578,15.36505079,3.026996136,1.652419023,2.613451085,13.36634514,15.13252833,-895.281237,-894.982558,-895.225749,8.127473741,-1.509906163,4.818689952,3.308783789,1.135998609,0.880282768,46.2
00006763_LB-C,F[C@H]1[C@H](F)N(Cc2ccccc2)[C]N1Cc1ccccc1,36.60306931,-54.97168732,-0.31407,0.04267,-8.546284398,1.161110438,-3.69258698,9.707394836,0.70230988,1.423872892,13.90708628,2.755698478,1.600292981,2.278851264,13.3142191,14.79792851,-966.636305,-966.326072,-966.59458,8.441874256,-1.135395665,4.788634961,3.653239296,1.393524194,0.717605051,31.6
00006764_LB-C,F[C@H]1[C@H](F)N(Cc2ccccn2)[C]N1Cc1ccccn1,75.50676727,-86.57334137,-0.30258,0.02905,-8.233625412,0.79049117,-3.721567121,9.024116582,0.767391562,1.30311571,13.51116688,3.068357464,1.577201697,2.629959102,13.29112781,15.14903635,-998.706122,-998.406256,-998.677011,8.159773672,-0.792151065,4.475962369,3.683811304,1.515927146,0.659662308,28.4
00006765_LB-C,F[C@H]1[C@H](F)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,44.05953598,-128.8491974,-0.32939,0.00938,-8.963163046,0.255242932,-4.353960057,9.218405978,1.028212916,0.972561212,12.42739751,2.33881983,1.542153193,2.216734445,13.25607931,14.73581169,-3645.647835,-3645.327166,-3645.639852,8.725852427,-0.217228606,4.471540516,4.25431191,2.023818163,0.494115538,37.9
00006766_LB-C,F[C@H]1[C@H](F)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,11.60295391,-104.2366791,-0.33685,-0.01895,-9.16616009,-0.51565603,-4.84090806,8.65050406,1.354510135,0.738274284,11.65925489,2.135822786,1.701890706,1.747272328,13.41581682,14.26634957,-2236.416871,-2236.086942,-2236.443118,8.977829991,0.714217616,4.131806187,4.846023803,2.841849985,0.351883458,42.4
00006767_LB-C,F[C@H]1[C@H](F)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,42.57012177,-117.9855499,-0.32063,-0.00485,-8.724791182,-0.13197529,-4.428383236,8.592815892,1.141103122,0.876344986,12.1119391,2.577191694,1.565157241,1.682379532,13.27908336,14.20145678,-2726.446734,-2726.132675,-2726.460771,8.545985073,0.381966422,4.082009325,4.463975747,2.440841983,0.40969469,38.6
00006768_LB-C,F[C@H]1[C@H](F)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,56.4881897,-106.9932022,-0.30216,0.00557,-8.222196624,0.151567498,-4.035314563,8.373764122,0.972308474,1.028480186,12.61073573,3.079786252,1.550758435,1.692434739,13.26468455,14.21151199,-6035.234538,-6034.936504,-6035.238076,8.109922388,0.096273933,4.006824227,4.10309816,2.100842657,0.475999474,36.9
00006769_LB-C,F[C@H]1[C@H](F)N(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,33.59501648,-94.99623108,-0.32139,-0.00718,-8.745471846,-0.195377852,-4.470424849,8.550093994,1.168682961,0.855664054,12.04413375,2.55651103,1.630129513,1.732118901,13.34405563,14.25119615,-1562.214933,-1561.899229,-1562.228916,8.590747826,0.380497006,4.10512541,4.485622416,2.450693517,0.40804776,37.1
00006770_LB-C,F[C@H]1[C@H](F)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,56.7662735,-107.0326462,-0.30152,0.00733,-8.204781328,0.199459562,-4.002660883,8.40424089,0.953167237,1.049133836,12.67845162,3.097201548,1.549622649,1.696943432,13.26354876,14.21602068,-1807.227658,-1806.929887,-1807.228605,8.102765789,0.025769196,4.038498297,4.064267493,2.045100559,0.488973511,36.7
00006771_LB-C,F[C@H]1[C@H](F)N(c2ccccc2)[C]N1c1ccccc1,56.40145111,-103.7114716,-0.29756,0.01987,-8.097024184,0.540690518,-3.778166833,8.637714702,0.82629174,1.210226306,13.20661592,3.204958692,1.540587746,1.740400375,13.25451386,14.25947762,-888.006171,-887.712529,-887.993467,7.990409919,-0.345693626,4.168051772,3.822358147,1.752667985,0.570558719,36.7
00006772_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)C(C(F)(F)F)=C2C(F)(F)F)c(F)c1F,22.96367264,-111.9892883,-0.35893,-0.00596,-9.766987802,-0.162179944,-4.964583873,9.604807858,1.283060182,0.779386668,11.79404762,1.534995074,1.596836243,1.624321942,13.31076236,14.14339919,-2354.929195,-2354.565236,-2354.939204,9.903833933,0.272358903,4.815737515,5.088096418,2.687929427,0.372033577,33.9
00006773_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)C(C(F)(F)F)=N2)c(F)c1F,22.86857605,-119.4361191,-0.35974,-0.00113,-9.789029036,-0.030748882,-4.909888959,9.758280154,1.235207906,0.80958031,11.89304172,1.51295384,1.548772937,1.774544349,13.26269905,14.29362159,-2033.868015,-2033.513062,-2033.868778,9.658768064,0.020762298,4.819002883,4.839765181,2.430308466,0.411470401,31.8
00006774_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)C(Cc3ccccc3)=C2Cc2ccccc2)c(F)c1F,-107.8790207,-49.76190948,-0.31644,0.01884,-8.610775416,0.512662776,-4.04905632,9.123438192,0.898502118,1.112963431,12.88772592,2.69120746,1.764145498,1.844827199,13.47807161,14.36390444,-2221.498781,-2221.194651,-2221.485835,8.275803082,-0.352278784,4.314040933,3.961762149,1.819124988,0.549714839,33
00006775_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)C(Cc3ccccc3)=N2)c(F)c1F,-5.653279305,-83.44329834,-0.33874,0.00941,-9.217589636,0.256059274,-4.480765181,9.47364891,1.059636936,0.943719463,12.33283578,2.08439324,1.651171714,1.717691748,13.36509783,14.23676899,-1967.155943,-1966.803943,-1967.144635,9.5784128,-0.307706511,4.943059656,4.635353144,2.173400714,0.460108434,32.3
00006776_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)C(Cl)=C2Cl)c(F)c1F,23.18825722,-120.6286926,-0.33375,0.00498,-9.08180475,0.135512772,-4.473145989,9.217317522,1.085404457,0.921315546,12.25938139,2.220178126,1.518514202,1.595866432,13.23244032,14.11494368,-2599.949002,-2599.620956,-2599.944575,8.926590924,-0.120464868,4.523527896,4.403063028,2.142903114,0.466656655,32.9
00006777_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)C(Cl)=N2)c(F)c1F,22.29405785,-121.0416412,-0.35262,0.00132,-9.595283868,0.035919048,-4.77968241,9.631202916,1.18600782,0.843164761,12.00315306,1.706699008,1.513860192,1.558441523,13.22778631,14.07751877,-2156.377974,-2156.01963,-2156.377953,9.751041922,-0.000571439,4.875806681,4.875235241,2.437331934,0.410284699,32
00006778_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)C(c3ccccc3)=C2c2ccccc2)c(F)c1F,-26.56614113,-133.0386353,-0.30306,0.00461,-8.246686884,0.125444554,-4.060621165,8.372131438,0.984733957,1.015502708,12.56818724,3.055295992,1.721754486,1.825707866,13.4356806,14.34478511,-2142.85833,-2142.567922,-2142.862418,7.902408251,0.111240203,3.895584024,4.006824227,2.060620473,0.485290723,34.2
00006779_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)C(c3ccccc3)=N2)c(F)c1F,22.82459068,-107.7595367,-0.33481,-0.00038,-9.110648834,-0.010340332,-4.560494583,9.100308502,1.142714603,0.875109145,12.10788722,2.191334042,1.626769992,1.701013241,13.34069611,14.22009049,-1927.832986,-1927.48128,-1927.839795,9.570412648,0.185282423,4.692565113,4.877847536,2.535222848,0.394442643,33.4
00006780_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)C=C2)c(F)c1F,24.56695747,-120.2902679,-0.3349,0.01295,-9.11309786,0.35238763,-4.380355115,9.46548549,1.013551336,0.986629847,12.47352351,2.188885016,1.515190241,1.609610617,13.22911636,14.12868786,-1680.739525,-1680.383015,-1680.728063,9.701136214,-0.311897067,5.00651664,4.694619574,2.201076569,0.454323132,35.3
00006781_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)CC2)c(F)c1F,27.44120979,-119.1832428,-0.32628,0.01548,-8.878535592,0.421232472,-4.22865156,9.299768064,0.961394623,1.040155599,12.64901521,2.423447284,1.537087175,1.624487389,13.25101329,14.14356463,-1681.954493,-1681.633959,-1681.93976,8.722178888,-0.400905556,4.561542222,4.160636666,1.897482981,0.52701395,37.4
00006782_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C2)c(F)c1F,22.4961853,-121.0666199,-0.34858,0.00292,-9.485349812,0.079457288,-4.702946262,9.5648071,1.156202279,0.864900561,12.07441694,1.816633064,1.511916198,1.9353338,13.22584231,14.45441105,-1696.77293,-1696.429083,-1696.771289,9.356558256,-0.044653907,4.700606082,4.655952174,2.305861231,0.433677442,33.4
00006783_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=N2)c(F)c1F,21.80477142,-121.3614655,-0.36242,-0.00446,-9.861955588,-0.121362844,-4.991659216,9.740592744,1.279011575,0.781853753,11.80213631,1.440027288,1.496714795,1.65157792,13.21064091,14.17065517,-1712.78176,-1712.417673,-1712.785954,9.907316992,0.114124612,4.89659619,5.010720802,2.563752654,0.390053229,31.6
00006784_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)c(F)c1F,22.96314621,-111.824585,-0.34408,0.00662,-9.362898512,0.180139468,-4.591379522,9.54303798,1.104510218,0.905378677,12.20713013,1.939084364,1.614303643,1.676894381,13.32822976,14.19597163,-2356.161441,-2355.823674,-2356.157184,9.191112944,-0.11583893,4.653475937,4.537637007,2.212340827,0.45200992,37.6
00006785_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)c(F)c1F,-109.6287155,-49.78123856,-0.31886,0.01666,-8.676627004,0.453341924,-4.11164254,9.129968928,0.925830335,1.080111509,12.78001627,2.625355872,1.776522112,1.840837259,13.49044823,14.3599145,-2222.707629,-2222.385956,-2222.689239,8.753172672,-0.500417646,4.626795159,4.126377513,1.840041627,0.543465966,37.2
00006786_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)[C@@H](Cl)[C@@H]2Cl)c(F)c1F,24.80246544,-120.29673,-0.34488,0.00486,-9.384667632,0.132247404,-4.626210114,9.516915036,1.124409535,0.889355674,12.15459646,1.917315244,1.557373216,1.843771282,13.27129933,14.36284853,-2601.175597,-2600.83814,-2601.177365,9.18267741,0.048109755,4.567283827,4.615393583,2.332005052,0.428815538,37.2
00006787_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)[C@@H](F)[C@@H]2F)c(F)c1F,24.8298912,-119.6595154,-0.34582,0.00695,-9.410246348,0.18911923,-4.610563559,9.599365578,1.107224022,0.903159595,12.19985456,1.891736528,1.547941174,1.872233095,13.26186729,14.39131034,-1880.468627,-1880.127307,-1880.463843,9.287795048,-0.130179338,4.708987193,4.578807855,2.226113654,0.449213363,36.3
00006788_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(F)c1F,-26.55761719,-132.6995392,-0.31323,0.01603,-8.523426822,0.436198742,-4.04361404,8.959625564,0.912471977,1.095924067,12.83185997,2.778556054,1.734195197,2.193034705,13.44812131,14.71211195,-2144.067851,-2143.765282,-2144.056379,8.233326087,-0.312169181,4.272747634,3.960578453,1.835608258,0.544778547,37
00006789_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)[C@@H]3CCCC[C@H]32)c(F)c1F,3.26324296,-55.66291428,-0.31925,0.01435,-8.68723945,0.39048359,-4.14837793,9.07772304,0.947872026,1.054994739,12.69766741,2.614743426,1.647344285,2.162491536,13.3612704,14.68156878,-1838.018272,-1837.708253,-1838.006246,8.436051017,-0.327244296,4.381647657,4.05440336,1.875799687,0.533105964,36.5
00006790_LB-C,Fc1c(F)c(F)c(N2[C]N(c3c(F)c(F)c(F)c(F)c3F)c3ccccc32)c(F)c1F,22.97110939,-107.8460617,-0.33235,0.01188,-9.04370879,0.323271432,-4.360218679,9.366980222,1.014815153,0.985401132,12.46949499,2.258274086,1.592107439,1.681481459,13.30603355,14.2005587,-1834.391348,-1834.065922,-1834.382037,8.855297056,-0.253365345,4.554331201,4.300965856,2.030847832,0.492405184,34.6
00006791_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)c(F)c1F,-4.914287567,-79.32663727,-0.31454,0.0217,-8.559073756,0.59048738,-3.984293188,9.149561136,0.867505663,1.152730227,13.01810694,2.74290912,1.613353259,2.737618034,13.32727937,15.25669528,-1414.579575,-1414.275531,-1414.560538,8.273462902,-0.518023422,4.395743162,3.87771974,1.710371811,0.584668195,39.9
00006792_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)c(F)c1F,-6.157035828,-82.41837311,-0.3263,0.01791,-8.87907982,0.487356174,-4.195861823,9.366435994,0.939805517,1.064049936,12.72735615,2.422903056,1.650556075,1.774914711,13.36448219,14.29399196,-1751.686443,-1751.363119,-1751.654909,8.798098694,-0.858084288,4.828091491,3.970007203,1.632214015,0.612664755,35.1
00006793_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c(F)c1F,-73.78679657,-105.313736,-0.30843,0.02434,-8.392812102,0.662325476,-3.865243313,9.055137578,0.824951898,1.212191889,13.21306036,2.909170774,1.730496185,1.848037138,13.4444223,14.36711438,-1684.962302,-1684.665694,-1684.944141,8.071118931,-0.494186235,4.282652583,3.788466348,1.675652763,0.596782354,35.2
00006794_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)c(F)c1F,-4.930631638,-79.44458771,-0.31595,0.01974,-8.59744183,0.537153036,-4.030144397,9.134594866,0.889041282,1.124807161,12.92655725,2.704541046,1.620549047,2.781269136,13.33447516,15.30034638,-1874.187862,-1873.875732,-1874.158043,8.493494282,-0.811416737,4.652455509,3.841038773,1.585569042,0.630688398,30.8
00006795_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c(F)c1F,-29.59949875,-130.6706696,-0.29852,0.01932,-8.123147128,0.525724248,-3.79871144,8.648871376,0.834224951,1.198717442,13.16888249,3.178835748,1.711525734,1.838997829,13.42545185,14.35807507,-1645.640887,-1645.353657,-1645.60922,7.815930422,-0.861703404,4.338816913,3.477113509,1.393273627,0.717734105,31.8
00006796_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)c(F)c1F,-85.02228546,-132.8959808,-0.32216,0.02358,-8.766424624,0.641644812,-4.062389906,9.408069436,0.877066855,1.140163938,12.9769066,2.535558252,1.707861946,1.798247703,13.42178806,14.31732495,-1686.908597,-1686.575757,-1686.884925,9.057042376,-0.644148261,4.850595318,4.206447058,1.823920126,0.548269623,33.2
00006797_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)c(F)c1F,-34.94308853,-119.8464508,-0.30966,0.02419,-8.426282124,0.658243766,-3.884019179,9.08452589,0.830291265,1.204396628,13.1875025,2.875700752,1.706130871,1.932724392,13.42005699,14.45180164,-1587.652359,-1587.351667,-1587.631152,8.182250289,-0.57707216,4.379661224,3.802589065,1.650776493,0.605775527,53.4
00006798_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)c(F)c1F,1.39361465,133.572525,-0.32434,0.02405,-8.825745476,0.65443417,-4.085655653,9.480179646,0.880393766,1.135855385,12.96278041,2.4762374,1.643839406,1.708964953,13.35776552,14.2280422,-1320.931474,-1320.592366,-1320.9098,9.227603431,-0.589779884,4.908691657,4.318911774,1.899997007,0.526316619,30.3
00006799_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)c(F)c1F,30.70111084,-67.96471405,-0.31162,0.02034,-8.479616468,0.553479876,-3.963068296,9.033096344,0.869353637,1.150279883,13.01007315,2.822366408,1.631982776,1.76964155,13.34590889,14.2887188,-1431.82006,-1431.509873,-1431.780552,8.440622532,-1.075067991,4.757845262,3.68277727,1.425314158,0.70159971,29.6
00006800_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)c(F)c1F,28.50953102,-67.86753082,-0.32511,0.02311,-8.846698254,0.628855454,-4.1089214,9.475553708,0.890883825,1.122480812,12.91892999,2.455284622,1.621563813,1.669646523,13.33548993,14.18872377,-1356.607456,-1356.265513,-1356.567495,9.30474775,-1.087394755,5.196071253,4.108676497,1.624421774,0.615603667,31.4
00006801_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)c(F)c1F,42.7164917,-88.55988312,-0.32659,0.02221,-8.886971126,0.604365194,-4.141302966,9.49133632,0.903476058,1.106836192,12.8676369,2.41501175,1.586765181,1.643204466,13.3006913,14.16228171,-1317.287364,-1316.94266,-1317.251286,9.379878426,-0.981732889,5.180805657,4.199072768,1.701686309,0.587652374,29.9
00006802_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c(F)c1F,-29.13689041,-130.1459351,-0.31526,0.02092,-8.578665964,0.569262488,-4.004701738,9.147928452,0.876572007,1.140807591,12.97901691,2.723316912,1.718259751,1.869770042,13.43218587,14.38884729,-1762.120461,-1761.814497,-1762.093714,8.32570879,-0.727823316,4.526766053,3.798942737,1.59407022,0.627324937,49.7
00006803_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)c(F)c1F,-80.75171661,-135.5483704,-0.3164,0.01722,-8.60968696,0.468580308,-4.070553326,9.078267268,0.912586284,1.095786796,12.8314099,2.692295916,1.715974884,1.791889576,13.429901,14.31096682,-1662.872158,-1662.561181,-1662.835389,8.462119538,-1.000535967,4.731327752,3.730791786,1.470919801,0.679846719,44.4
00006804_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)c(F)c1F,-0.574748099,131.3807831,-0.32542,0.02058,-8.855133788,0.560010612,-4.147561588,9.4151444,0.913542395,1.094639948,12.8276498,2.446849088,1.652202945,1.712568434,13.36612906,14.23164568,-1396.13811,-1395.794512,-1396.085062,9.349782617,-1.443510347,5.396646482,3.953136135,1.44787002,0.690669733,42.4
00006805_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)c(F)c1F,31.84438896,-71.57971191,-0.30952,0.01678,-8.422472528,0.456607292,-3.982932618,8.87907982,0.893321862,1.119417359,12.90888603,2.879510348,1.638802842,1.785549181,13.35272896,14.30462643,-1507.040289,-1506.731211,-1507.006872,8.410445089,-0.909323354,4.659884222,3.750560868,1.509340807,0.662540889,34.1
00006806_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)c(F)c1F,30.53709412,-68.07830048,-0.32705,0.01974,-8.89948837,0.537153036,-4.181167667,9.436641406,0.926291586,1.079573663,12.77825287,2.402494506,1.633528533,1.68245275,13.34745465,14.20153,-1431.824492,-1431.478218,-1431.785468,9.422600324,-1.061897674,5.242248999,4.180351325,1.666778629,0.599959696,33.8
00006807_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)c(F)c1F,43.82069397,-89.36125183,-0.32321,0.01999,-8.794996594,0.543955886,-4.125520354,9.33895248,0.911232723,1.097414497,12.83674655,2.506986282,1.593090313,1.747770725,13.30701643,14.26684797,-1392.503926,-1392.161789,-1392.486325,9.310026762,-0.478947851,4.894487307,4.415539455,1.991729415,0.502076232,37.4
00006808_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)c(F)c1F,-3.728654861,-80.15299988,-0.32766,0.02037,-8.916087324,0.554296218,-4.180895553,9.470383542,0.922871157,1.083574877,12.79137141,2.385895552,1.604646311,2.307209038,13.31857243,14.82628628,-1430.61773,-1430.297096,-1430.599783,8.724900028,-0.488362996,4.606631512,4.118268516,1.840839182,0.543230506,37.5
00006809_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)c(F)c1F,4.844254971,-51.28078842,-0.32685,0.02214,-8.89404609,0.602460396,-4.145792847,9.496506486,0.904943221,1.105041705,12.86175343,2.407936786,1.628001247,1.678243896,13.34192736,14.19732114,-1394.720129,-1394.379195,-1394.679965,9.277291448,-1.09291867,5.185105059,4.092186389,1.614816793,0.619265297,32.5
00006810_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c(F)c1F,-19.91619301,-118.3672409,-0.32157,0.02097,-8.750369898,0.570623058,-4.08987342,9.320992956,0.897279113,1.114480416,12.89269957,2.551612978,1.690042552,1.784897138,13.40396867,14.30397438,-1722.799807,-1722.472431,-1722.780298,8.908359286,-0.530867203,4.719613245,4.188746042,1.858795678,0.537982744,46.2
00006811_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)c(F)c1F,-19.15937614,-119.2480316,-0.31717,0.02182,-8.630639738,0.593752748,-4.018443495,9.224392486,0.87528193,1.142489026,12.98452973,2.671343138,1.693775054,1.840220198,13.40770117,14.35929744,-1623.547242,-1623.238298,-1623.521732,8.406798762,-0.694162814,4.550480788,3.856317974,1.634023855,0.61198617,46.2
00006812_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)c(F)c1F,-7.009173393,125.9884262,-0.32853,0.02181,-8.939761242,0.593480634,-4.173140304,9.533241876,0.913388133,1.094824822,12.82825594,2.362221634,1.625077791,1.723183305,13.33900391,14.24226055,-1356.830754,-1356.485107,-1356.811052,9.405538776,-0.536119003,4.970828889,4.434709887,1.978206474,0.505508405,37
00006813_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)c(F)c1F,44.69907379,-89.9356842,-0.31622,0.01846,-8.604788908,0.502322444,-4.051233232,9.107111352,0.901081038,1.109778097,12.87728235,2.697193968,1.613286596,1.744230841,13.32721271,14.26330809,-1467.716323,-1467.400121,-1467.673949,8.604299103,-1.153055864,4.878677483,3.72562162,1.422542943,0.702966476,29.4
00006814_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)c(F)c1F,43.91356659,-89.3964386,-0.32956,0.01938,-8.967788984,0.527356932,-4.220216026,9.495145916,0.937859379,1.06625793,12.73459537,2.334193892,1.594174649,2.144837313,13.30810076,14.66391456,-1392.497462,-1392.172105,-1392.480382,8.85341947,-0.464770712,4.659095091,4.194324379,1.887958568,0.52967264,43.5
00006815_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)c(F)c1F,49.20861435,-98.12680054,-0.33164,0.0204,-9.024388696,0.55511256,-4.234638068,9.579501256,0.935965197,1.068415795,12.74167023,2.27759418,1.5592795,1.66268584,13.27320562,14.18176309,-1353.179895,-1352.83305,-1353.161441,9.438138033,-0.502159176,4.970148604,4.467989429,2.008282963,0.4979378,30
00006816_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(F)c1F,-27.16711044,-130.8496246,-0.32308,0.01836,-8.791459112,0.499601304,-4.145928904,9.291060416,0.925014245,1.081064432,12.78314057,2.510523764,1.734249403,1.978670015,13.44817552,14.49774726,-2024.011057,-2023.697276,-2023.996073,8.538420303,-0.407735618,4.47307796,4.065342343,1.847386577,0.541305221,45.8
00006817_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)c(F)c1F,-63.35910034,-108.7894211,-0.31905,0.01898,-8.68179717,0.516472372,-4.082662399,9.198269542,0.906047175,1.103695291,12.85733902,2.620185706,1.733701032,1.835971577,13.44762715,14.35504882,-1924.756788,-1924.446479,-1924.741405,8.443942323,-0.418592966,4.431267644,4.012674678,1.81681173,0.550414764,45.6
00006818_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)c(F)c1F,7.750273228,120.3222961,-0.33365,0.01805,-9.07908361,0.49116577,-4.29395892,9.57024938,0.963302129,1.03809591,12.64226223,2.222899266,1.676099169,1.730169487,13.39002528,14.24924673,-1658.031505,-1657.683033,-1658.016229,9.482410981,-0.415681346,4.949046164,4.533364817,2.076298734,0.481626263,33.8
00006819_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)c(F)c1F,11.79757404,-63.66921234,-0.30916,0.01798,-8.412676424,0.489260972,-3.961707726,8.901937396,0.881556868,1.134356768,12.95786698,2.889306452,1.653819267,1.798031533,13.36774538,14.31710878,-1768.920926,-1768.613553,-1768.905718,8.364049652,-0.413830971,4.388940312,3.975109341,1.800149142,0.555509528,43.9
00006820_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)c(F)c1F,11.91361141,-63.63694763,-0.33283,0.01749,-9.056770262,0.475927386,-4.290421438,9.532697648,0.965504036,1.035728451,12.63450018,2.245212614,1.655352296,1.722155432,13.36927841,14.24123268,-1693.711127,-1693.361614,-1693.675608,9.510738048,-0.966521717,5.238629882,4.272108166,1.741954346,0.574067858,31.2
00006821_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)c(F)c1F,26.90959358,-98.19982147,-0.33156,0.01742,-9.022211784,0.474022588,-4.274094598,9.496234372,0.961848872,1.039664369,12.64740464,2.279771092,1.617081941,1.696064315,13.33100806,14.21514156,-1654.390219,-1654.040843,-1654.37555,9.507010086,-0.399164027,4.953087056,4.55392303,2.093463604,0.47767728,34
00006822_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(F)c1F,-126.8751221,-43.66576004,-0.31435,0.02335,-8.55390359,0.63538619,-3.9592587,9.18928978,0.852934766,1.172422605,13.08267117,2.748079286,1.806874485,1.847965653,13.5208006,14.3670429,-1957.277895,-1956.938306,-1957.250681,9.240692115,-0.74053104,4.990611577,4.250080537,1.809716534,0.552572727,47.8
00006823_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c(F)c1F,-134.2994995,-36.79137039,-0.31733,0.02043,-8.634993562,0.555928902,-4.03953233,9.190922464,0.887714019,1.126488912,12.93207111,2.666989314,1.807286798,1.862013895,13.52121291,14.38109114,-1858.025391,-1857.714355,-1857.987998,8.46372501,-1.01751588,4.740620445,3.723104565,1.461992978,0.683997813,35.4
00006824_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)c(F)c1F,-29.73707771,72.1022644,-0.32399,0.02386,-8.816221486,0.649264004,-4.083478741,9.46548549,0.880821097,1.135304324,12.96097367,2.48576139,1.7561378,1.803239965,13.47006392,14.32231721,-1591.296327,-1590.953222,-1591.275895,9.336367397,-0.555983325,4.946175361,4.390192036,1.948352485,0.513254151,33.6
00006825_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)c(F)c1F,-58.10884094,-99.5986557,-0.30794,0.01958,-8.379478516,0.532799212,-3.923339652,8.912277728,0.863561173,1.157995555,13.03537006,2.92250436,1.740200265,1.863828457,13.45412638,14.3829057,-1702.190638,-1701.884764,-1702.174931,8.323259764,-0.42740946,4.375334612,3.947925152,1.781133832,0.561440124,33
00006826_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)c(F)c1F,-58.8348465,-99.51249695,-0.31278,0.02298,-8.511181692,0.625317972,-3.94293186,9.136499664,0.850802398,1.17536105,13.09230528,2.790801184,1.731810731,2.052691848,13.44573685,14.57176909,-1626.974526,-1626.669943,-1626.955235,8.288129846,-0.524935117,4.406532482,3.881597364,1.709597985,0.584932837,43.8
00006827_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)c(F)c1F,-33.62533951,-118.8356705,-0.32115,0.02187,-8.73894111,0.595113318,-4.071913896,9.334054428,0.888171528,1.125908643,12.93016861,2.563041766,1.708023336,2.461714488,13.42194945,14.98079173,-1587.660214,-1587.348288,-1587.642178,8.487943156,-0.49078481,4.489363983,3.998579173,1.780723891,0.561569374,34.2
00006828_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(F)c1F,-28.07450294,-129.4992218,-0.31948,0.01679,-8.693498072,0.456879406,-4.118309333,9.150377478,0.926763503,1.079023934,12.77645051,2.608484804,1.706346166,2.02137857,13.42027228,14.54045582,-2146.511485,-2146.202008,-2146.498703,8.421302438,-0.347816115,4.384559276,4.036743162,1.858259214,0.538138055,52.8
00006829_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)c(F)c1F,-33.94415283,-119.3181839,-0.3242,0.01616,-8.82193588,0.439736224,-4.191099828,9.261672104,0.94828005,1.054540798,12.6961791,2.480046996,1.706401537,1.780222687,13.42032765,14.29929993,-2047.258331,-2046.93942,-2047.246818,8.678014785,-0.313284848,4.495649817,4.182364969,1.945455879,0.514018339,34.1
00006830_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)c(F)c1F,4.497169018,120.6399307,-0.33102,0.01493,-9.007517628,0.406266202,-4.300625713,9.41378383,0.982356397,1.017960491,12.57624543,2.294465248,1.646267585,1.700784741,13.3601937,14.21986199,-1780.533352,-1780.187016,-1780.521303,9.42428743,-0.327870159,4.876078794,4.548208636,2.121192321,0.471432972,41.7
00006831_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)c(F)c1F,31.51766014,-71.44997406,-0.31227,0.01306,-8.497303878,0.355380884,-4.070961497,8.852684762,0.936028332,1.06834373,12.74143396,2.804678998,1.623411488,1.771519242,13.3373376,14.29059649,-1891.428777,-1891.116953,-1891.418418,8.485167594,-0.281882893,4.383525243,4.101642351,1.918942978,0.521120227,31.4
00006832_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)c(F)c1F,28.19843674,-69.14757538,-0.33208,0.0161,-9.036361712,0.43810354,-4.299129086,9.474465252,0.975385439,1.025235727,12.60009831,2.265621164,1.614938848,2.240276862,13.32886496,14.75935411,-1816.213388,-1815.886797,-1816.20011,8.886998337,-0.361312969,4.624155653,4.262842684,1.96488063,0.508936769,31.3
00006833_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)c(F)c1F,41.88677597,-89.91889954,-0.33052,0.01478,-8.993911928,0.402184492,-4.295863718,9.39609642,0.98202723,1.018301702,12.57736414,2.308070948,1.581473777,2.195769143,13.29539989,14.71484639,-1776.892581,-1776.569083,-1776.880715,8.802833477,-0.322890472,4.562861975,4.239971502,1.969965171,0.507623188,34.4
00006834_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(F)c1F,-28.02608299,-129.6436462,-0.3161,0.01875,-8.60152354,0.51021375,-4.045654895,9.11173729,0.898145052,1.1134059,12.88917661,2.700459336,1.708006749,1.883456913,13.42193286,14.40253416,-1786.153274,-1785.846139,-1786.133155,8.357573339,-0.547466157,4.452519748,3.905053591,1.712450973,0.583958324,56.2
00006835_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)c(F)c1F,-34.38173676,-120.3313217,-0.31471,0.01862,-8.563699694,0.506676268,-4.028511713,9.070375962,0.894610471,1.117804936,12.90359947,2.738283182,1.70815762,1.83534974,13.42208374,14.35442699,-1686.901096,-1686.594753,-1686.885715,8.33602191,-0.418538543,4.377280227,3.958741683,1.790111085,0.55862455,52.9
00006836_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)c(F)c1F,4.56584692,120.6087341,-0.33091,0.01746,-9.004524374,0.475111044,-4.264706665,9.479635418,0.95930498,1.042421358,12.65644382,2.297458502,1.646979664,1.731023042,13.36090578,14.25010029,-1420.175793,-1419.826145,-1420.160816,9.514411587,-0.407545138,4.960978363,4.553433225,2.089683991,0.478541255,40.7
00006837_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)c(F)c1F,30.21750069,-69.06321716,-0.32023,0.01489,-8.713906622,0.405177746,-4.154364438,9.119084368,0.94629807,1.056749486,12.7034206,2.588076254,1.626269074,1.73935741,13.34019519,14.25843466,-1531.068092,-1530.749077,-1531.055552,8.680844771,-0.341230956,4.511037863,4.169806908,1.927193938,0.518889137,31.3
00006838_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)c(F)c1F,28.25509834,-69.17514801,-0.33199,0.01716,-9.033912686,0.466947624,-4.283482531,9.50086031,0.965608481,1.035616421,12.63413288,2.26807019,1.625432149,1.703952587,13.33935826,14.22302983,-1455.855881,-1455.506297,-1455.819353,9.512670058,-0.993978019,5.253324038,4.259346019,1.726718967,0.579133037,31.2
00006839_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)c(F)c1F,41.82980728,-89.91413116,-0.33055,0.01738,-8.99472827,0.472934132,-4.260897069,9.467662402,0.958802873,1.042967254,12.65823361,2.307254606,1.584081203,1.676505871,13.29800732,14.19558312,-1416.535037,-1416.185554,-1416.520199,9.509921706,-0.403762753,4.95684223,4.553079477,2.091102738,0.47821658,34.1
00006840_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c(F)c1F,-128.5330353,-44.42440033,-0.3201,0.02418,-8.71036914,0.657971652,-4.026198744,9.368340792,0.865162609,1.155852078,13.02834237,2.591613736,1.78624752,2.455277696,13.50017364,14.97435494,-1917.952791,-1917.644059,-1917.926909,8.401029945,-0.704285455,4.5526577,3.848372245,1.626519048,0.614809892,38.3
00006841_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c(F)c1F,-129.5049591,-41.77127457,-0.31596,0.02134,-8.597713944,0.580691276,-4.008511334,9.17840522,0.875324347,1.142433663,12.98434821,2.704268932,1.785506134,1.862292607,13.49943225,14.38136985,-1818.707972,-1818.399098,-1818.691335,8.404893964,-0.452716062,4.428805013,3.976088951,1.784824947,0.560279036,44.2
00006842_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)c(F)c1F,-15.36562538,63.87783432,-0.32296,0.02282,-8.788193744,0.620964148,-4.083614798,9.409157892,0.88615315,1.128473108,12.93857657,2.513789132,1.733030277,2.489113381,13.44695639,15.00819063,-1551.986172,-1551.67233,-1551.967045,8.540080199,-0.520472448,4.530276323,4.009803875,1.774563622,0.563518821,33.8
00006843_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)c(F)c1F,-24.86074257,-104.960495,-0.30485,0.0229,-8.29539529,0.62314106,-3.836127115,8.91853635,0.825016049,1.212097633,13.21275133,3.006587586,1.714359757,1.853787165,13.42828587,14.37286441,-1662.869543,-1662.566387,-1662.850196,8.249299178,-0.526458956,4.387879067,3.861420111,1.699062924,0.588559721,34.6
00006844_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)c(F)c1F,-31.2568264,-108.7518768,-0.32562,0.02219,-8.860576068,0.603820966,-4.128377551,9.464397034,0.900400794,1.110616524,12.88003125,2.441406808,1.708676375,2.428794767,13.42260249,14.94787201,-1587.657272,-1587.339277,-1587.638627,8.653089143,-0.507356553,4.580222848,4.072866295,1.810855105,0.552225298,29.5
00006845_LB-C,Fc1c(F)c(F)c(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)c(F)c1F,-18.95939445,-112.3077087,-0.32337,0.02187,-8.799350418,0.595113318,-4.10211855,9.394463736,0.8956007,1.116569024,12.89954736,2.502632458,1.682154805,2.369275011,13.39608092,14.88835226,-1548.336724,-1548.021896,-1548.318524,8.566910639,-0.49524748,4.53107906,4.03583158,1.797357354,0.556372386,34.2
00006846_LB-C,Fc1c(F)c(F)c(N2[C]N3C=CC=CC3=N2)c(F)c1F,30.73422623,-126.0672302,-0.31433,-0.00787,-8.553359362,-0.214153718,-4.38375654,8.339205644,1.152227336,0.867884287,12.0841995,2.748623514,1.459944758,1.683957185,13.17387087,14.20303443,-1123.116786,-1122.803992,-1123.126031,8.511562652,0.251569393,4.129996629,4.381566022,2.324229598,0.430250093,28.7
00006847_LB-C,Fc1c(F)c(F)c(N2[C]N3CCCC3=N2)c(F)c1F,95.69618988,-131.5567169,-0.32652,0.02306,-8.885066328,0.627494884,-4.128785722,9.512561212,0.896019019,1.116047738,12.89783825,2.416916548,1.448601132,2.427048005,13.16252725,14.94612525,-1086.23523,-1085.911093,-1086.213239,8.820221562,-0.598405897,4.70931373,4.110907832,1.794270267,0.557329639,28
00006848_LB-C,Fc1c(F)c(F)c(N2[C]N3CCOC3=N2)c(F)c1F,28.54543495,-161.7071228,-0.33381,0.02054,-9.083437434,0.558922156,-4.262257639,9.64235959,0.942032913,1.061534036,12.71910742,2.218545442,1.419599029,2.263231396,13.13352514,14.78230864,-1122.127769,-1121.795295,-1122.107932,9.047083004,-0.539792542,4.793437773,4.253645231,1.887319561,0.529851977,27.6
00006849_LB-C,Fc1c(F)c(F)c(N2[C]N3CCOCC3=N2)c(F)c1F,96.52283478,-131.9342804,-0.33177,0.01991,-9.027926178,0.541778974,-4.243073602,9.569705152,0.940659786,1.063083609,12.72418791,2.274056698,1.467000366,2.297101419,13.18092648,14.81617867,-1161.453352,-1161.124162,-1161.434533,8.957720766,-0.512091337,4.734906051,4.222814715,1.883053636,0.531052319,28.7
00006850_LB-C,Fc1c(F)c(F)c(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)c(F)c1F,102.8973618,-79.33473206,-0.33706,0.01736,-9.171874484,0.472389904,-4.34974229,9.644264388,0.980907264,1.019464364,12.58117609,2.130108392,1.498207184,2.184922279,13.2121333,14.70399952,-1423.337698,-1423.003668,-1423.321733,9.089423942,-0.434430001,4.761926972,4.32749697,1.966349982,0.508556467,27.8
00006851_LB-C,Fc1c(F)c(F)c(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)c(F)c1F,27.85025787,-67.83311462,-0.32462,0.02306,-8.833364668,0.627494884,-4.102934892,9.460859552,0.889669413,1.124013016,12.92395353,2.468618208,1.618184275,1.738263337,13.33211039,14.25734058,-1356.602689,-1356.279366,-1356.56303,8.798071482,-1.079176913,4.938624197,3.859447285,1.508044827,0.663110262,27.9
00006852_LB-C,Fc1c(F)c(F)c(N2[C]N3CC[C@@H](Cl)C3=N2)c(F)c1F,95.02849579,-131.8354187,-0.33545,0.01688,-9.12806413,0.459328432,-4.334367849,9.587392562,0.979762982,1.020655014,12.5850798,2.173918746,1.45370738,2.211505148,13.16763349,14.73058239,-1545.839239,-1545.507202,-1545.823853,9.035191622,-0.4186746,4.726933111,4.308258511,1.963333409,0.509337841,27.8
00006853_LB-C,Fc1c(F)c(F)c(N2[C]N3CC[C@@H](F)C3=N2)c(F)c1F,95.02630615,-131.8393555,-0.33573,0.01791,-9.135683322,0.487356174,-4.324163574,9.623039496,0.971542859,1.029290669,12.61339301,2.166299554,1.453919693,2.207701785,13.16784581,14.72677903,-1185.481856,-1185.148366,-1185.465026,9.074729786,-0.457967862,4.766348824,4.308380962,1.947208146,0.513555781,27.8
00006854_LB-C,Fc1c(F)c(F)c(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)c(F)c1F,42.72649002,-88.55860138,-0.3275,0.02254,-8.9117335,0.613344956,-4.149194272,9.525078456,0.90370978,1.106549937,12.86669838,2.390249376,1.584927731,2.41842413,13.29885385,14.93750138,-1317.284947,-1316.963139,-1317.248638,8.756846211,-0.988018723,4.872432467,3.884413744,1.548371398,0.645839882,27.8
00006855_LB-C,Fc1c(F)c(F)c(N2[C]OC(C(F)(F)F)=N2)c(F)c1F,32.64870453,-172.9012604,-0.36616,-0.00388,-9.963726224,-0.105580232,-5.034653228,9.858145992,1.285623744,0.777832554,11.78895224,1.338256652,1.399916197,1.412580728,13.11384231,13.93165797,-1326.437976,-1326.067398,-1326.44133,10.08394619,0.091267036,4.996339577,5.087606612,2.590270401,0.386060081,25.8
00006856_LB-C,Fc1c(F)c(F)c(N2[C]OC(Cc3ccccc3)=N2)c(F)c1F,40.17787552,-115.7824783,-0.33807,0.00946,-9.199357998,0.257419844,-4.470969077,9.456777842,1.056890879,0.946171473,12.34087505,2.102624878,1.529967531,1.656452255,13.24389365,14.1755295,-1259.722601,-1259.377447,-1259.714184,9.392123556,-0.229038354,4.810580955,4.581542601,2.181704539,0.458357208,26.3
00006857_LB-C,Fc1c(F)c(F)c(N2[C]OC(Cl)=N2)c(F)c1F,32.94176865,-174.1966858,-0.36154,0.00065,-9.838009556,0.01768741,-4.910161073,9.855696966,1.223134287,0.817571718,11.91924267,1.46397332,1.33700349,1.361314527,13.05092961,13.88039177,-1448.949808,-1448.584437,-1448.948844,9.942256429,-0.02623179,4.98424411,4.95801232,2.465959293,0.405521698,25.8
00006858_LB-C,Fc1c(F)c(F)c(N2[C]OC(c3ccccc3)=N2)c(F)c1F,32.880867,-122.5132141,-0.33566,-0.00749,-9.133778524,-0.203813386,-4.668795955,8.929965138,1.220478206,0.819350968,11.9250762,2.168204352,1.504354656,1.590195726,13.21828077,14.10927297,-1220.40827,-1220.051139,-1220.419648,9.718034493,0.309611309,4.704211592,5.013822901,2.671905759,0.374264697,26.2
00006859_LB-C,Fc1c(F)c(F)c(N2[C]OC=N2)c(F)c1F,32.82122803,-174.3375549,-0.35818,0.00536,-9.746579252,0.145853104,-4.800363074,9.892432356,1.164702715,0.858588194,12.05372096,1.555403624,1.331376029,1.369206784,13.04530214,13.88828403,-989.346433,-988.983355,-989.339704,9.879860689,-0.183105511,5.0314831,4.848377589,2.335967823,0.428088088,25.9
00006860_LB-C,Fc1c(F)c(F)c(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)c(F)c1F,12.45143032,-147.8562469,-0.35431,-0.01167,-9.641271134,-0.317557038,-4.979414086,9.323714096,1.32965063,0.752077258,11.70450989,1.660711742,1.470435833,1.504989767,13.18436195,14.02406701,-1970.481648,-1970.116371,-1970.496457,9.939698558,0.402973623,4.768362468,5.17133609,2.804182478,0.356610174,29.3
00006861_LB-C,Fc1c(F)c(F)c(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)c(F)c1F,-42.02922058,-53.03035736,-0.31778,0.01806,-8.647238692,0.491437884,-4.077900404,9.138676576,0.909829315,1.099107254,12.84229649,2.654744184,1.674149488,2.699804782,13.3880756,15.21888203,-1837.041781,-1836.736909,-1837.029565,8.295993941,-0.332414462,4.314204202,3.981789739,1.837494099,0.544219435,28.9
00006862_LB-C,Fc1c(F)c(F)c(N2[C]SC(Cl)=C2Cl)c(F)c1F,33.92232513,-173.1624756,-0.34055,0.00609,-9.26684227,0.165717426,-4.550562422,9.432559696,1.097666965,0.911023135,12.22563628,2.035140606,1.370786251,1.431067297,13.08471237,13.95014454,-2215.501146,-2215.161173,-2215.491403,9.251141292,-0.26512067,4.758130981,4.493010311,2.121331016,0.471402149,28.6
00006863_LB-C,Fc1c(F)c(F)c(N2[C]SC(c3ccccc3)=C2c2ccccc2)c(F)c1F,-22.97743034,-74.15338135,-0.3071,0.00345,-8.35662094,0.09387933,-4.131370805,8.45050027,1.009894337,0.990202602,12.48523729,2.945361936,1.619269112,1.735002156,13.33319523,14.2540794,-1758.407095,-1758.109278,-1758.410938,8.104017514,0.10457341,3.999722052,4.104295462,2.105801481,0.474878572,28.8
00006864_LB-C,Fc1c(F)c(F)c(N2[C]SC=C2)c(F)c1F,36.18307495,-171.3035736,-0.32903,0.01104,-8.953366942,0.300413856,-4.326476543,9.253780798,1.011391975,0.98873634,12.48042994,2.348615934,1.337875306,2.385979761,13.05180142,14.90505701,-1296.29336,-1295.968931,-1296.282674,8.828167291,-0.29078102,4.559474155,4.268693135,1.998228355,0.500443304,29.3
00006865_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)C(C(F)(F)F)=C2C(F)(F)F)c1,24.43318558,-108.3515091,-0.34229,-0.00499,-9.314190106,-0.135784886,-4.724987496,9.17840522,1.216197493,0.82223488,11.93453151,1.98779277,1.595633292,1.629203202,13.30955941,14.14828045,-1759.479806,-1759.131085,-1759.490796,9.489186619,0.299053286,4.595066667,4.894119953,2.60631802,0.383683032,34.4
00006866_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)C(C(F)(F)F)=N2)c1,35.47427368,-117.2317963,-0.33935,0.00019,-9.23418859,0.005170166,-4.614509212,9.239358756,1.152336208,0.86780229,12.08393066,2.067794286,1.547926551,1.631412293,13.26185267,14.15048954,-1438.424167,-1438.088264,-1438.429081,9.140390894,0.13371682,4.503337037,4.637053857,2.387370554,0.418870878,34.4
00006867_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)C(Cc3ccccc3)=C2Cc2ccccc2)c1,-109.1253586,-48.18225479,-0.30774,0.02189,-8.374036236,0.595657546,-3.889189345,8.969693782,0.843161101,1.186012969,13.12722909,2.92794664,1.762117875,1.902072292,13.47604399,14.42114954,-1626.041122,-1625.747606,-1626.02413,7.986981282,-0.462376109,4.224678696,3.762302587,1.675265952,0.596920148,33.2
00006868_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)C(Cc3ccccc3)=N2)c1,4.141414642,-86.13202667,-0.32211,0.01018,-8.765064054,0.277012052,-4.244026001,9.042076106,0.995996743,1.004019348,12.53053743,2.536918822,1.650905455,1.748034469,13.36483157,14.26711171,-1371.703633,-1371.387387,-1371.698784,8.605496404,-0.131948079,4.368722242,4.236774163,2.054405649,0.486758786,34.9
00006869_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)C(Cl)=C2Cl)c1,35.99123001,-121.400383,-0.32219,0.01179,-8.767240966,0.320822406,-4.22320928,9.088063372,0.981259477,1.019098438,12.57997635,2.53474191,1.511166186,1.641342623,13.2250923,14.16041987,-2004.499077,-2004.184104,-2004.49091,8.570856292,-0.222235504,4.396545898,4.174310394,1.981654198,0.504628911,34.7
00006870_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)C(Cl)=N2)c1,35.00802231,-124.4378357,-0.3305,0.00542,-8.9933677,0.147485788,-4.422940956,9.140853488,1.070053618,0.934532609,12.30271539,2.308615176,1.5108287,1.61618054,13.22475481,14.13525779,-1560.934614,-1560.60802,-1560.933493,8.887079972,-0.030503979,4.458791976,4.428287996,2.198996352,0.454752914,34.7
00006871_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)C(c3ccccc3)=C2c2ccccc2)c1,-28.69347572,-136.5377655,-0.29781,0.0088,-8.103827034,0.23946032,-3.932183357,8.343287354,0.926617129,1.079194382,12.77700934,3.198155842,1.718842846,1.837959785,13.43276896,14.35703703,-1547.407795,-1547.122816,-1547.407877,7.754677561,0.002231335,3.876223113,3.878454448,1.940343533,0.515372656,34.9
00006872_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)C(c3ccccc3)=N2)c1,33.10317612,-99.55670166,-0.31729,-0.00009,-8.633905106,-0.002449026,-4.318177066,8.63145608,1.08015687,0.925791454,12.27405629,2.66807777,1.623749463,1.714034611,13.33767558,14.23311186,-1332.389518,-1332.078109,-1332.396778,8.473874863,0.197554764,4.138160049,4.335714813,2.271350397,0.440266725,34.8
00006873_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)C=C2)c1,41.60214996,-115.8766022,-0.32424,0.01137,-8.823024336,0.309393618,-4.256815359,9.132417954,0.992096348,1.007966617,12.54347911,2.47895854,1.518142413,2.277521779,13.23206853,14.79659902,-1085.296141,-1084.980499,-1085.288604,8.589060719,-0.205092322,4.39707652,4.191984199,1.998228987,0.500443146,36.2
00006874_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)CC2)c1,55.64897919,-105.268425,-0.29869,0.00975,-8.127773066,0.26531115,-3.931230958,8.393084216,0.920673286,1.086161634,12.79985246,3.17420981,1.546086137,1.810299419,13.26001225,14.32937666,-1086.514728,-1086.221268,-1086.51122,7.985457444,-0.095457591,4.040457518,3.944999926,1.925898781,0.519238088,38.2
00006875_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)N=C2)c1,35.67077255,-124.680275,-0.32973,0.00378,-8.972414922,0.102859092,-4.434777915,9.075274014,1.083562608,0.922881606,12.26451594,2.329567954,1.512275042,1.626584689,13.22620116,14.14566194,-1101.332329,-1101.005432,-1101.332317,8.895325026,-0.000326537,4.447825781,4.447499245,2.223586366,0.44972393,35.4
00006876_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)N=N2)c1,33.69060516,-125.5493011,-0.34031,-0.007,-9.260311534,-0.1904798,-4.725395667,9.069831734,1.230969045,0.812368113,11.90218193,2.041671342,1.508500722,1.56859608,13.22242684,14.08767333,-1117.34353,-1117.002991,-1117.354334,9.266542945,0.293991966,4.48627549,4.780267455,2.546762565,0.392655371,35
00006877_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)c1,21.89848137,-101.8946228,-0.31643,0.0016,-8.610503302,0.04353824,-4.283482531,8.654041542,1.060095593,0.943311157,12.3314971,2.691479574,1.623068194,1.729737604,13.33699431,14.24881485,-1760.712725,-1760.402072,-1760.718556,8.453303044,0.158669673,4.147316685,4.305986359,2.235363239,0.447354588,38.7
00006878_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)c1,-112.3085175,-29.03590202,-0.29531,0.01044,-8.035798534,0.284087016,-3.875855759,8.31988555,0.902792339,1.107674442,12.87038522,3.266184342,1.785796847,1.957998819,13.49972296,14.47707606,-1627.262597,-1626.977877,-1627.262141,7.747629808,-0.012408398,3.880019103,3.867610705,1.927620994,0.51877418,38.3
00006879_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)[C@@H](Cl)[C@@H]2Cl)c1,42.32147598,-117.8339462,-0.3186,-0.00735,-8.66955204,-0.20000379,-4.434777915,8.46954825,1.161056917,0.861284219,12.06256025,2.632430836,1.573292653,1.69140512,13.28721877,14.21048237,-2005.731405,-2005.418267,-2005.748334,8.520923373,0.460661791,4.030130791,4.490792582,2.502055027,0.399671466,38.2
00006880_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)[C@@H](F)[C@@H]2F)c1,35.48169327,-111.0039597,-0.31985,-0.00141,-8.70356629,-0.038368074,-4.370967182,8.665198216,1.102418758,0.907096322,12.21276167,2.598416586,1.563856968,1.685823831,13.27778308,14.20490108,-1285.025862,-1284.709563,-1285.034527,8.606938609,0.235786781,4.185575914,4.421362695,2.335216047,0.428225903,37.6
00006881_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c1,-72.49995422,-103.7198181,-0.29642,0.00899,-8.066003188,0.244630486,-3.910686351,8.310633674,0.920114418,1.086821356,12.80201545,3.235979688,1.740568465,1.921417661,13.45449458,14.44049491,-1548.623162,-1548.33754,-1548.624144,7.772174491,0.026721595,3.872726448,3.899448043,1.963177008,0.509378419,39
00006882_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)[C@@H]3CCCC[C@H]32)c1,6.452095032,15.01489735,-0.30455,0.02193,-8.28723187,0.596746002,-3.845242934,8.883977872,0.832166257,1.201682947,13.17860532,3.014751006,1.644392026,1.774007716,13.35831814,14.29308496,-1242.565976,-1242.270301,-1242.549876,8.045730695,-0.43810354,4.241917118,3.803813578,1.7054786,0.586345675,36.5
00006883_LB-C,Fc1cc(F)cc(N2[C]N(c3cc(F)cc(F)c3)c3ccccc32)c1,33.20231628,-100.662178,-0.31797,0.01563,-8.652408858,0.425314182,-4.113547338,9.07772304,0.932021809,1.072936266,12.75649123,2.649574018,1.59003916,1.686969554,13.30396527,14.2060468,-1238.943757,-1238.63092,-1238.935044,8.512732742,-0.237092928,4.374912835,4.137819907,1.956787967,0.511041573,35.4
00006884_LB-C,Fc1cc(F)cc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)c1,-8.453132629,-72.44535065,-0.30853,0.02721,-8.395533242,0.740422194,-3.827555524,9.135955436,0.801787038,1.247213977,13.3278852,2.906449634,1.611402163,2.889243582,13.32532828,15.40832083,-1116.857766,-1116.557973,-1116.835219,8.15778724,-0.613535436,4.385661338,3.772125902,1.622210737,0.616442721,40.5
00006885_LB-C,Fc1cc(F)cc(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)c1,-11.38101482,-84.03282166,-0.32336,0.02295,-8.799078304,0.62450163,-4.087288337,9.423579934,0.886389571,1.128172118,12.93758974,2.502904572,1.643154122,2.401428153,13.35708024,14.9205054,-1453.959995,-1453.647263,-1453.942047,8.509875545,-0.488390207,4.499132876,4.010742669,1.787684116,0.559382942,36.1
00006886_LB-C,Fc1cc(F)cc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c1,-73.6725769,-97.37229919,-0.29998,0.02958,-8.162875772,0.804913212,-3.67898128,8.967788984,0.754639928,1.325135291,13.58336118,3.139107104,1.729136584,1.877196614,13.4430627,14.39627386,-1387.232121,-1386.944616,-1387.208919,7.823413557,-0.631358903,4.22738623,3.596027327,1.529480846,0.653816622,36.2
00006887_LB-C,Fc1cc(F)cc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)c1,-4.599532604,-73.87132263,-0.31133,0.02626,-8.471725162,0.714571364,-3.878576899,9.186296526,0.818793445,1.22130924,13.24295288,2.830257714,1.610783138,1.748779496,13.32470925,14.26785674,-1576.464444,-1576.161103,-1576.442974,8.254333287,-0.584228758,4.419281023,3.835052265,1.664029261,0.600950971,36.3
00006888_LB-C,Fc1cc(F)cc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)c1,-33.68525314,-145.1674805,-0.29638,0.02252,-8.064914732,0.612800728,-3.726057002,8.67771546,0.799951372,1.250075985,13.33726869,3.237068144,1.704669034,1.851286014,13.41859515,14.37036326,-1347.913173,-1347.628385,-1347.897468,7.749480183,-0.427355037,4.08841761,3.661062573,1.6391891,0.610057741,40.2
00006889_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-84.84511566,-129.9042969,-0.31604,0.02108,-8.599890856,0.573616312,-4.013137272,9.173507168,0.877814257,1.139193163,12.97372378,2.70209202,1.710442134,1.81732027,13.42436825,14.33639752,-1389.191201,-1388.881189,-1389.177202,8.435860537,-0.380932389,4.408396463,4.027464074,1.83972415,0.543559751,47.7
00006890_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)c1,-45.86944199,-119.1268005,-0.31021,0.02624,-8.441248394,0.714027136,-3.863610629,9.15527553,0.815239642,1.226633187,13.26040818,2.860734482,1.707607148,2.170055113,13.42153326,14.68913236,-1289.93379,-1289.632409,-1289.913197,8.200998943,-0.56036436,4.380681652,3.820317292,1.665816575,0.600306189,46.3
00006891_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)c1,-1.869056225,137.3239136,-0.31209,0.02613,-8.492405826,0.711033882,-3.890685972,9.203439708,0.822379339,1.215983856,13.22549286,2.80957705,1.644764512,1.784334734,13.35869063,14.30341198,-1023.208169,-1022.900598,-1023.187263,8.369437509,-0.568881528,4.469159519,3.900277991,1.701904837,0.587576919,34.8
00006892_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)c1,44.32334137,-44.52654266,-0.30887,0.02117,-8.404785118,0.576065338,-3.91435989,8.980850456,0.853049131,1.172265423,13.08215583,2.897197758,1.625828589,1.771847689,13.3397547,14.29092494,-1134.103269,-1133.795462,-1134.087426,8.3758594,-0.43111021,4.403484805,3.972374595,1.79173548,0.558118099,34
00006893_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)c1,31.22264099,-54.88069916,-0.31337,0.0248,-8.527236418,0.67484272,-3.926196849,9.202079138,0.83758363,1.193910631,13.15312269,2.774746458,1.614877059,1.75888694,13.32880317,14.27796419,-1058.888033,-1058.579141,-1058.868332,8.405383769,-0.536091791,4.47073778,3.934645989,1.731418819,0.577561009,33
00006894_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)c1,48.99011993,-79.39414215,-0.31455,0.02297,-8.55934587,0.625045858,-3.967150006,9.184391728,0.856794856,1.167140528,13.06535314,2.742637006,1.581927223,1.732313885,13.29585334,14.25139113,-1019.567736,-1019.25786,-1019.549582,8.432159786,-0.493995756,4.463077771,3.969082015,1.76488209,0.56661009,31.6
00006895_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c1,-34.6508522,-130.675293,-0.31553,0.02268,-8.586013042,0.617154552,-3.984429245,9.203167594,0.862511535,1.159404785,13.03999042,2.715969834,1.71770029,2.129551337,13.43162641,14.64862858,-1464.401218,-1464.095454,-1464.384865,8.32026651,-0.444988024,4.382627267,3.937639243,1.768916435,0.56531783,48.5
00006896_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)c1,-52.07400513,-123.0264206,-0.30672,0.02311,-8.346280608,0.628855454,-3.858712577,8.975136062,0.829495099,1.205552632,13.19129262,2.955702268,1.716374769,1.84949109,13.43030088,14.36856834,-1365.14827,-1364.837429,-1365.131172,8.458418787,-0.465260517,4.461839652,3.996579135,1.789916943,0.558685141,61.8
00006897_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)c1,-0.149003014,148.2234497,-0.31764,0.02283,-8.643429096,0.621236262,-4.011096417,9.264665358,0.868293341,1.151684521,13.01467845,2.65855378,1.656069611,1.776618906,13.36999573,14.29569615,-1098.424148,-1098.110932,-1098.40668,8.523045862,-0.475328735,4.499187299,4.023858564,1.799373605,0.555748955,37.6
00006898_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)c1,39.77771759,-44.15686035,-0.31179,0.01843,-8.484242406,0.501506102,-3.991368152,8.985748508,0.886460361,1.128082027,12.93729436,2.81774047,1.637008864,1.774972549,13.35093498,14.2940498,-1209.31733,-1209.006938,-1209.304145,8.446200869,-0.358782309,4.402491589,4.04370928,1.857083019,0.538478889,35.2
00006899_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)c1,34.38637161,-49.91558075,-0.31932,0.02091,-8.689144248,0.568990374,-4.060076937,9.258134622,0.890256267,1.12327207,12.92152424,2.612838628,1.630072026,1.745867145,13.34399814,14.26494439,-1134.10597,-1133.791459,-1134.064792,8.558284625,-1.120511029,4.839397827,3.718886798,1.428909082,0.699834589,38.5
00006900_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)c1,44.56442642,-77.93501282,-0.31853,0.02157,-8.667647242,0.586949898,-4.040348672,9.25459714,0.881962615,1.133834907,12.95615598,2.634335634,1.594542755,1.728708233,13.30846887,14.24778548,-1094.784609,-1094.47049,-1094.76818,8.547617757,-0.447056091,4.497336924,4.050280833,1.823832093,0.548296087,39
00006901_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)c1,4.838713646,-73.90415192,-0.31897,0.02081,-8.679620258,0.566269234,-4.056675512,9.245889492,0.889942294,1.123668362,12.92282354,2.622362618,1.605923448,1.732732236,13.31984956,14.25180948,-1132.901782,-1132.587538,-1132.886496,8.551019182,-0.41595346,4.483486321,4.067532861,1.845084649,0.541980554,36.4
00006902_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)c1,10.04867172,-37.38822174,-0.31234,0.02374,-8.499208676,0.645998636,-3.92660502,9.145207312,0.842967604,1.186285209,13.12812167,2.8027742,1.624246213,1.768424156,13.33817233,14.2875014,-1097.002306,-1096.695096,-1096.983616,8.359614194,-0.508581066,4.43409763,3.925516564,1.737634304,0.575495084,35.4
00006903_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)c1,-18.38355064,-119.8523941,-0.30675,0.02375,-8.34709695,0.64627075,-3.8504131,8.9933677,0.82425636,1.213214783,13.21641406,2.954885926,1.689932738,1.805155197,13.40385885,14.32423244,-1425.080955,-1424.779511,-1425.06236,8.202713262,-0.505995983,4.354354622,3.848358639,1.700580855,0.588034375,51
00006904_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)c1,-14.89842987,-122.9941254,-0.30914,0.02414,-8.412132196,0.656883196,-3.8776245,9.069015392,0.828974873,1.206309181,13.19377308,2.88985068,1.692476286,1.804349032,13.4064024,14.32342628,-1325.831468,-1325.527939,-1325.814457,8.259449031,-0.462893125,4.361171078,3.898277953,1.742258068,0.573967782,32.8
00006905_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)c1,-8.769665718,126.7296524,-0.30823,0.02715,-8.387369822,0.73878951,-3.824290156,9.126159332,0.801278756,1.248005132,13.33047911,2.914613054,1.624369704,1.760679425,13.33829582,14.27975667,-1059.101154,-1058.796748,-1059.079411,8.283313428,-0.59165747,4.437485449,3.845827979,1.666528602,0.600049707,35.9
00006906_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)c1,66.87745667,-66.97631073,-0.31263,0.0216,-8.507099982,0.58776624,-3.959666871,9.094866222,0.861967694,1.160136287,13.04238875,2.794882894,1.606927812,1.732665415,13.32085393,14.25174266,-1169.996322,-1169.686447,-1169.980236,8.432132575,-0.43772258,4.434927578,3.997204997,1.801342582,0.555141487,32.8
00006907_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)c1,44.55725479,-76.72220612,-0.30961,0.02343,-8.424921554,0.637563102,-3.893679226,9.062484656,0.836455922,1.195520259,13.15840008,2.877061322,1.593879232,1.734150059,13.30780535,14.25322731,-1094.781469,-1094.475718,-1094.762304,8.319912761,-0.521506481,4.420709621,3.89920314,1.719609116,0.581527506,30.9
00006908_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)c1,53.399086,-96.68350983,-0.31055,0.02461,-8.45050027,0.669672554,-3.890413858,9.120172824,0.829771556,1.205150976,13.18997574,2.851482606,1.559032959,1.706672513,13.27295907,14.22574976,-1055.460633,-1055.154108,-1055.441205,8.340974385,-0.528663079,4.434818732,3.906155653,1.720256555,0.581308641,31.7
00006909_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-62.52347565,-107.4818573,-0.31851,0.01756,-8.667103014,0.477832184,-4.094635415,9.144935198,0.916684417,1.090887967,12.81534841,2.634879862,1.735521253,2.149369478,13.44944737,14.66844672,-1726.290206,-1725.982895,-1726.279013,8.362362545,-0.3045772,4.333469873,4.028892673,1.872861315,0.533942365,54.5
00006910_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-91.5974884,-119.764473,-0.32089,0.01591,-8.731866146,0.432933374,-4.149466386,9.16479952,0.939358862,1.06455588,12.72901496,2.57011673,1.73705582,1.830618741,13.45098194,14.34969599,-1627.043743,-1626.728952,-1627.034989,8.565903817,-0.238208596,4.402056206,4.163847611,1.969264602,0.507803776,32.1
00006911_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)c1,10.6810627,129.331543,-0.3208,0.01762,-8.72941712,0.479464868,-4.124976126,9.208881988,0.923859599,1.082415554,12.78757041,2.572565756,1.676777801,1.781588376,13.39070392,14.30066562,-1360.309416,-1359.993474,-1360.297667,8.597224139,-0.319706739,4.458465439,4.1387587,1.920988714,0.520565266,43
00006912_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)c1,14.39396095,-55.85513687,-0.31597,0.0136,-8.597986058,0.37007504,-4.113955509,8.968061098,0.943605856,1.059764513,12.71330579,2.703996818,1.659309324,1.782410232,13.37323544,14.30148748,-1471.20628,-1470.885682,-1471.198298,8.723920417,-0.217201395,4.470560906,4.253359511,2.023355403,0.494228546,31.2
00006913_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)c1,5.528055668,-49.49845123,-0.31792,0.01912,-8.651048288,0.520281968,-4.06538316,9.171330256,0.901032881,1.109837412,12.87747682,2.650934588,1.647653452,1.923816193,13.36157957,14.44289344,-1395.98819,-1395.676004,-1395.974756,8.49501812,-0.365557948,4.430288034,4.064730086,1.864667777,0.536288562,46.5
00006914_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)c1,22.81585884,-67.87315369,-0.32151,0.01659,-8.748737214,0.451437126,-4.148650044,9.20017434,0.935378861,1.069085524,12.74386603,2.553245662,1.618271737,1.740412295,13.33219785,14.25948954,-1356.670779,-1356.354003,-1356.659903,8.619918446,-0.295951186,4.457934816,4.16198363,1.942839953,0.514710436,35.8
00006915_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-125.0805283,-17.68267059,-0.31159,0.02373,-8.478800126,0.645726522,-3.916536802,9.124526648,0.840551029,1.189695766,13.13930366,2.82318275,1.80507498,1.903569825,13.5190011,14.42264707,-1659.559356,-1659.25521,-1659.535201,8.276238464,-0.657291367,4.466764916,3.809473549,1.624451812,0.615592283,34.8
00006916_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-139.1474457,-28.35236168,-0.30919,0.02625,-8.413492766,0.71429925,-3.849596758,9.127792016,0.811773273,1.231871057,13.27758128,2.88849011,1.8059719,2.163951489,13.51989801,14.68302873,-1560.30358,-1560.004097,-1560.284356,8.149351706,-0.523111954,4.33623183,3.813119876,1.676557408,0.596460339,47.2
00006917_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)c1,-32.17763138,72.12086487,-0.31107,0.02714,-8.464650198,0.738517396,-3.863066401,9.203167594,0.810768785,1.233397262,13.28258516,2.837332678,1.756060612,1.866442025,13.46998673,14.38551927,-1293.574736,-1293.269984,-1293.554567,8.292728573,-0.548826727,4.42077765,3.871950923,1.695629722,0.589751399,40.1
00006918_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)c1,-40.20109558,-80.53912354,-0.30805,0.02058,-8.38247177,0.560010612,-3.911230579,8.942482382,0.855339937,1.169125813,13.07186218,2.919511106,1.742010198,1.860909545,13.45593631,14.37998679,-1404.472386,-1404.162032,-1404.458171,8.445166836,-0.386810051,4.415988443,4.029178392,1.838125113,0.544032608,32.9
00006919_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)c1,-49.51199722,-82.78735352,-0.30952,0.02588,-8.422472528,0.704231032,-3.859120748,9.12670356,0.815892225,1.225652077,13.25719148,2.879510348,1.73264712,2.211341587,13.44657323,14.73041883,-1329.254693,-1328.952665,-1329.235067,8.218604719,-0.534050936,4.376327828,3.842276891,1.686698562,0.592874164,45.8
00006920_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)c1,-33.01098633,-106.2793121,-0.31347,0.02339,-8.529957558,0.636474646,-3.946741456,9.166432204,0.84966363,1.176936337,13.09747008,2.772025318,1.70870795,1.826411687,13.42263406,14.34548893,-1289.935956,-1289.628814,-1289.919105,8.357763819,-0.458539301,4.40815156,3.949612259,1.769385283,0.565168033,31.4
00006921_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-86.04785156,-131.4504852,-0.31866,0.01366,-8.671184724,0.371707724,-4.1497385,9.042892448,0.952147209,1.050257765,12.68213658,2.630798152,1.710287035,1.815732636,13.42421315,14.33480988,-1848.793435,-1848.481011,-1848.785971,8.501494434,-0.20310589,4.352300162,4.149194272,1.977783295,0.505616567,35.1
00006922_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-43.95015335,-118.831337,-0.31618,0.01679,-8.603700452,0.456879406,-4.073410523,9.060579858,0.915651843,1.092118154,12.81938175,2.698282424,1.709561527,1.817241169,13.42348764,14.33631841,-1749.53841,-1749.225792,-1749.528022,8.506773445,-0.282672023,4.394722734,4.112050711,1.923780187,0.519809907,48.1
00006923_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)c1,-1.806503654,134.0018921,-0.31962,0.01079,-8.697307668,0.293611006,-4.201848331,8.990918674,0.98185347,1.018481913,12.57795498,2.604675208,1.646571659,1.766774243,13.36049777,14.28585149,-1482.813538,-1482.498863,-1482.807824,8.562747295,-0.15548594,4.359116617,4.203630678,2.026845394,0.493377543,39.8
00006924_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)c1,45.90573502,-47.12979889,-0.30924,0.0138,-8.414853336,0.37551732,-4.019668008,8.790370656,0.919058566,1.088069942,12.80610911,2.88712954,1.625137043,1.77180815,13.33906316,14.2908854,-1593.703076,-1593.395798,-1593.694432,8.361464569,-0.235215342,4.298339955,4.063124614,1.920390406,0.52072745,44.5
00006925_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)c1,28.33944893,-59.03253555,-0.31832,0.00985,-8.661932848,0.26803229,-4.196950279,8.929965138,0.986251983,1.01393966,12.56306257,2.640050028,1.616183898,1.958573863,13.33011001,14.47765111,-1518.490764,-1518.179873,-1518.486063,8.459779357,-0.127920791,4.293850074,4.165929283,2.02090973,0.494826654,51.4
00006926_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)c1,48.09857559,-83.05348206,-0.32131,0.01172,-8.743294934,0.318917608,-4.212188663,9.062212542,0.978929442,1.021524083,12.58792916,2.558687942,1.585146299,1.7138851,13.29907241,14.23296235,-1479.171836,-1478.855536,-1479.165154,8.60696582,-0.181826575,4.394396197,4.212569623,2.019133236,0.495262018,31.7
00006927_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-33.3074646,-126.792923,-0.31878,0.01769,-8.674450092,0.481369666,-4.096540213,9.155819758,0.916446706,1.091170925,12.81627612,2.627532784,1.710784649,2.150962203,13.42471076,14.67003945,-1488.435727,-1488.125271,-1488.423855,8.447942398,-0.323053741,4.38549807,4.062444329,1.881594025,0.531464273,47
00006928_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-43.88328552,-119.3449097,-0.31623,0.01865,-8.605061022,0.50749261,-4.048784206,9.112553632,0.899454434,1.111785057,12.88386245,2.696921854,1.709978669,1.915427482,13.42390478,14.43450473,-1389.180743,-1388.873393,-1389.168217,8.36342379,-0.340849996,4.352136893,4.011286897,1.848565769,0.540959925,48.5
00006929_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)c1,-0.893784583,134.0447845,-0.32095,0.01586,-8.73349883,0.431572804,-4.150963013,9.165071634,0.940008689,1.063819954,12.72660212,2.568484046,1.648077841,1.764008713,13.36200396,14.28308596,-1122.455893,-1122.139221,-1122.445105,8.617088461,-0.293556583,4.455322522,4.161765939,1.943775747,0.514462639,39.8
00006930_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)c1,44.34597778,-47.84611893,-0.30911,0.01595,-8.411315854,0.43402183,-3.988647012,8.845337684,0.899304558,1.111970346,12.88446995,2.890667022,1.625996321,1.772665512,13.33992244,14.29174276,-1233.345675,-1233.038238,-1233.334681,8.365791182,-0.299162132,4.332476657,4.033314525,1.877404929,0.532650141,44.9
00006931_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)c1,27.50673485,-59.1072464,-0.31748,0.01504,-8.639075272,0.409259456,-4.114907908,9.048334728,0.93566759,1.068755625,12.74278441,2.662907604,1.617428166,1.927619793,13.33135428,14.44669704,-1158.133181,-1157.822602,-1158.123261,8.451289401,-0.269937088,4.360613244,4.090676156,1.918724555,0.52117955,51.9
00006932_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)c1,46.12955093,-83.25682068,-0.32183,0.01458,-8.757444862,0.396742212,-4.180351325,9.154187074,0.954499676,1.047669292,12.67364991,2.544538014,1.585465008,1.717291946,13.29939112,14.23636919,-1118.815613,-1118.498079,-1118.806227,8.640544688,-0.2554062,4.447975444,4.192569244,1.975914333,0.506094816,35.9
00006933_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)c1,-129.6242065,-40.4801712,-0.31569,0.02046,-8.590366866,0.556745244,-4.016810811,9.14711211,0.881959732,1.133838614,12.95616814,2.71161601,1.787690187,1.875791737,13.5016163,14.39486898,-1620.241849,-1619.933607,-1620.230105,8.387696359,-0.319570682,4.35363352,4.034062839,1.868974836,0.535052683,47.4
00006934_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)c1,-122.4715652,-41.99387741,-0.30998,0.02624,-8.434989772,0.714027136,-3.860481318,9.149016908,0.814476362,1.227782717,13.26417708,2.866993104,1.785320532,2.16334736,13.49924665,14.68242461,-1520.984301,-1520.684331,-1520.965677,8.162603658,-0.506785114,4.334694386,3.827909272,1.690187138,0.591650461,47.4
00006935_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)c1,-24.92976379,66.98040009,-0.31255,0.02469,-8.50492307,0.671849466,-3.916536802,9.176772536,0.835765541,1.196507814,13.16163792,2.797059806,1.733481996,1.845821763,13.44740811,14.36489901,-1254.268098,-1253.961904,-1254.250614,8.331967412,-0.475764118,4.403865765,3.928101647,1.751867947,0.57081928,36.6
00006936_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)c1,-25.15089798,-103.0001221,-0.31091,0.02119,-8.460296374,0.576609566,-3.941843404,9.03690594,0.859704058,1.163190973,13.05240397,2.841686502,1.718149344,1.836123045,13.43207546,14.35520029,-1365.153642,-1364.842704,-1365.139402,8.461058293,-0.387490336,4.424274315,4.036783979,1.841615566,0.543001492,31.1
00006937_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)c1,-33.16758347,-105.084053,-0.31316,0.02358,-8.521522024,0.641644812,-3.939938606,9.163166836,0.847038829,1.180583422,13.10942756,2.780460852,1.709255269,1.82535394,13.42318138,14.34443119,-1289.9377,-1289.630667,-1289.920871,8.354797776,-0.457940651,4.406369213,3.948428563,1.769040151,0.565278295,31
00006938_LB-C,Fc1cc(F)cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)c1,-18.79361916,-110.1868057,-0.3144,0.02225,-8.55526416,0.60545365,-3.974905255,9.16071781,0.862370838,1.159593943,13.0406106,2.746718716,1.683024066,1.801094099,13.39695018,14.32017134,-1250.617947,-1250.309808,-1250.602416,8.384893585,-0.422620253,4.403756919,3.981136666,1.799537241,0.555698419,31.5
00006939_LB-C,Fc1cc(F)cc(N2[C]N3C=CC=CC3=N2)c1,55.10706711,-134.4362335,-0.30994,-0.01433,-8.433901316,-0.389939362,-4.411920339,8.043961954,1.209916282,0.826503466,11.94852667,2.86808156,1.460943953,1.614441817,13.17487007,14.13351906,-825.397901,-825.089336,-825.413836,8.396485641,0.433613659,3.981435991,4.41504965,2.447943839,0.408506104,30.5
00006940_LB-C,Fc1cc(F)cc(N2[C]N3CCCC3=N2)c1,98.21427917,-122.923584,-0.31365,0.02515,-8.53485561,0.68436671,-3.92524445,9.21922232,0.83562059,1.196715365,13.1623184,2.767127266,1.449762045,1.64820673,13.16368816,14.16728398,-788.51587,-788.204839,-788.493929,8.463588953,-0.597045327,4.53031714,3.933271813,1.707455204,0.585666902,29.4
00006941_LB-C,Fc1cc(F)cc(N2[C]N3CCOC3=N2)c1,69.65686798,-153.1873627,-0.31108,0.02469,-8.464922312,0.671849466,-3.896536423,9.136771778,0.830873117,1.203553201,13.18473721,2.837060564,1.419903259,1.613939136,13.13382937,14.13301638,-824.40873,-824.099267,-824.38728,8.420921478,-0.58368453,4.502303004,3.918618474,1.70530179,0.586406468,29.4
00006942_LB-C,Fc1cc(F)cc(N2[C]N3CCOCC3=N2)c1,106.7814255,-119.9799576,-0.31912,0.02145,-8.683701968,0.58368453,-4.050008719,9.267386498,0.884962046,1.129991964,12.94355636,2.618280908,1.467442358,1.637744006,13.18136847,14.15682125,-863.734135,-863.417567,-863.71602,8.614258475,-0.492934511,4.553596493,4.060661982,1.810544232,0.552320116,30.4
00006943_LB-C,Fc1cc(F)cc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)c1,105.080101,-78.38183594,-0.32217,0.01636,-8.766696738,0.445178504,-4.160759117,9.211875242,0.939652132,1.064223626,12.72792562,2.535286138,1.499710699,1.651782157,13.21363681,14.1708594,-1125.618407,-1125.299111,-1125.605776,8.688491174,-0.343707193,4.516099184,4.172391991,1.927421677,0.518827827,29.6
00006944_LB-C,Fc1cc(F)cc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)c1,30.44271088,-51.62265778,-0.31234,0.026,-8.499208676,0.7074964,-3.895856138,9.206705076,0.82427399,1.213188834,13.21632898,2.8027742,1.613599039,1.757357801,13.32752515,14.27643505,-1058.883614,-1058.57587,-1058.862825,8.374145082,-0.565697795,4.469921438,3.904223644,1.705059302,0.586489865,29.4
00006945_LB-C,Fc1cc(F)cc(N2[C]N3CC[C@@H](Cl)C3=N2)c1,98.84276581,-126.7770081,-0.32105,0.01345,-8.73621997,0.36599333,-4.18511332,9.1022133,0.962138159,1.039351771,12.64637975,2.565762906,1.454217058,1.623968015,13.16814317,14.14304526,-1248.119931,-1247.801977,-1248.109776,8.651973476,-0.276331767,4.464152621,4.187820854,1.964297034,0.509087975,29.5
00006946_LB-C,Fc1cc(F)cc(N2[C]N3CC[C@@H](F)C3=N2)c1,97.19566345,-127.358429,-0.32248,0.01391,-8.775132272,0.378510574,-4.198310849,9.153642846,0.962775929,1.038663276,12.64412242,2.526850604,1.455559206,1.623311942,13.16948532,14.14238919,-887.764315,-887.444285,-887.753336,8.708464342,-0.298753961,4.503609151,4.204855191,1.962959771,0.509434791,29.6
00006947_LB-C,Fc1cc(F)cc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)c1,48.63050079,-80.08396912,-0.31361,0.02425,-8.533767154,0.65987645,-3.936945352,9.193643604,0.842948638,1.1863119,13.12820918,2.768215722,1.581959289,1.731659891,13.2958854,14.25073714,-1019.565723,-1019.256602,-1019.546698,8.411615179,-0.517696885,4.464656032,3.946959147,1.744645769,0.573182257,29.5
00006948_LB-C,Fc1cc(F)cc(N2[C]OC(C(F)(F)F)=N2)c1,30.95354462,-168.1200562,-0.35022,-0.00583,-9.529976508,-0.158642462,-4.844309485,9.371334046,1.252080775,0.798670517,11.85727243,1.772006368,1.401265934,1.466611037,13.11519205,13.98568828,-1028.719056,-1028.368214,-1028.725574,9.546901999,0.177363905,4.684769047,4.862132952,2.5231059,0.396336912,27.8
00006949_LB-C,Fc1cc(F)cc(N2[C]OC(Cc3ccccc3)=N2)c1,58.0092926,-111.2396317,-0.3303,0.01264,-8.98792542,0.343952096,-4.321986662,9.331877516,1.000847293,0.999153424,12.51458382,2.314057456,1.532423169,1.627976606,13.24634928,14.14705385,-962.003268,-961.674359,-961.993898,8.950074363,-0.254970818,4.60252259,4.347551772,2.053352921,0.487008341,27.8
00006950_LB-C,Fc1cc(F)cc(N2[C]OC(Cl)=N2)c1,38.29767227,-181.9239349,-0.34107,0.0021,-9.280992198,0.05714394,-4.611924129,9.338136138,1.138869891,0.878063428,12.11757325,2.020990678,1.343786926,1.441599199,13.05771304,13.96067645,-1151.230871,-1150.889439,-1151.230648,9.290842725,-0.006068142,4.648455433,4.642387291,2.318163535,0.431375951,27.9
00006951_LB-C,Fc1cc(F)cc(N2[C]OC(c3ccccc3)=N2)c1,66.32971954,-123.9630051,-0.3221,-0.00984,-8.76479194,-0.267760176,-4.516276058,8.497031764,1.200227915,0.833175089,11.97040052,2.537190936,1.504653827,1.588583518,13.21857994,14.10766076,-922.689208,-922.369183,-922.703228,8.708328285,0.381503828,4.163412229,4.544916056,2.480689015,0.40311381,27.8
00006952_LB-C,Fc1cc(F)cc(N2[C]OC=N2)c1,40.62308884,-182.3235779,-0.33961,0.00691,-9.241263554,0.188030774,-4.52661639,9.429294328,1.086521177,0.920368623,12.25627678,2.060719322,1.3344543,1.459350852,13.04838042,13.9784281,-691.627298,-691.286166,-691.620438,9.282679305,-0.186670204,4.734674754,4.54800455,2.184347021,0.457802717,27.9
00006953_LB-C,Fc1cc(F)cc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)c1,13.99025249,-147.6269379,-0.34473,-0.00921,-9.380585922,-0.250616994,-4.815601458,9.129968928,1.269994322,0.787405095,11.82033716,1.921396954,1.463417458,1.922314171,13.17734357,14.44139142,-1672.755847,-1672.417266,-1672.768295,9.213263023,0.338727507,4.437267758,4.775995265,2.570290099,0.389061141,28.8
00006954_LB-C,Fc1cc(F)cc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)c1,-44.84261703,-51.40192795,-0.31071,0.0249,-8.454854094,0.67756386,-3.888645117,9.132417954,0.82790565,1.207867104,13.19888095,2.847128782,1.671511319,2.82149873,13.38543743,15.34057598,-1539.316706,-1539.019601,-1539.298175,8.084642997,-0.504254453,4.294448725,3.790194272,1.672574705,0.597880619,27.8
00006955_LB-C,Fc1cc(F)cc(N2[C]SC(Cl)=C2Cl)c1,40.11294174,-171.1690521,-0.33114,0.01053,-9.010782996,0.286536042,-4.362123477,9.297319038,1.023312266,0.977218815,12.44266812,2.29119988,1.340606577,2.221933936,13.05453269,14.74101118,-1917.775578,-1917.452028,-1917.768689,8.80424847,-0.187459335,4.495853902,4.308394568,2.064375773,0.484407932,28.8
00006956_LB-C,Fc1cc(F)cc(N2[C]SC(c3ccccc3)=C2c2ccccc2)c1,-23.16023445,-72.39828491,-0.30244,0.00629,-8.229815816,0.171159706,-4.029328055,8.400975522,0.966285673,1.034890641,12.6317533,3.07216706,1.618266046,2.018060761,13.33219216,14.53713801,-1460.680746,-1460.378661,-1460.682277,8.220155769,0.041660653,4.089247558,4.130908211,2.086496649,0.479272277,29.2
00006957_LB-C,Fc1cc(F)cc(N2[C]SC=C2)c1,41.79189682,-167.2758331,-0.32272,0.01269,-8.781663008,0.345312666,-4.218175171,9.126975674,0.974747956,1.025906229,12.60229665,2.520319868,1.340368958,2.47570836,13.05429507,14.99478561,-998.571069,-998.253796,-998.560462,8.633442512,-0.28863132,4.461036916,4.172405596,1.951224434,0.512498707,29.8
00006958_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)C(C(F)(F)F)=C2C(F)(F)F)cc(F)c1F,24.25061989,-108.5885391,-0.34829,-0.0088,-9.477458506,-0.23946032,-4.858459413,9.237998186,1.277583487,0.782727712,11.80500171,1.82452437,1.601582047,1.94821169,13.31550816,14.46728894,-1957.961435,-1957.621332,-1957.976699,9.254678774,0.41535481,4.419661982,4.835016792,2.644703087,0.378114279,34.4
00006959_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)C(C(F)(F)F)=N2)cc(F)c1F,27.70796585,-119.9550323,-0.3381,-0.00373,-9.20017434,-0.101498522,-4.650836431,9.098675818,1.188649862,0.841290637,11.99700849,2.101808536,1.551035829,1.610005783,13.26496194,14.12908303,-1636.905674,-1636.56981,-1636.914539,9.13932965,0.241229061,4.449050294,4.690279355,2.47229397,0.404482643,34.4
00006960_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)C(Cc3ccccc3)=C2Cc2ccccc2)cc(F)c1F,-109.0798187,-49.04715729,-0.31187,0.02604,-8.486419318,0.708584856,-3.888917231,9.195004174,0.822385555,1.215974665,13.22546272,2.815563558,1.75977938,1.81143623,13.47370549,14.33051348,-1824.52473,-1824.193054,-1824.499573,9.025368306,-0.68455719,4.854962748,4.170405558,1.791185991,0.558289315,31.3
00006961_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)C(Cc3ccccc3)=N2)cc(F)c1F,3.747757196,-86.23461914,-0.32198,0.00836,-8.761526572,0.227487304,-4.267019634,8.989013876,1.012761623,0.987399184,12.47604589,2.540456304,1.653798251,1.732298816,13.36772437,14.25137606,-1570.185322,-1569.867972,-1570.182498,8.63553779,-0.076844994,4.356191392,4.279346398,2.101928491,0.475753578,34.9
00006962_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)C(Cl)=C2Cl)cc(F)c1F,30.54133987,-122.419693,-0.32767,0.01343,-8.916359438,0.365449102,-4.275455168,9.28180854,0.98469586,1.015541996,12.56831605,2.385623438,1.514265694,1.601845836,13.22819181,14.12092308,-2202.980935,-2202.65886,-2202.971663,8.764111655,-0.252304101,4.508207878,4.255903777,2.008860001,0.497794769,34.6
00006963_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)C(Cl)=N2)cc(F)c1F,31.08609581,-123.6152802,-0.3301,0.00308,-8.98248314,0.083811112,-4.449336014,9.066294252,1.091768611,0.915945,12.2417733,2.319499736,1.516156387,1.591999788,13.2300825,14.11107703,-1759.416195,-1759.088898,-1759.418036,8.906209586,0.050096187,4.428056699,4.478152887,2.264407915,0.441616545,34.6
00006964_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)C(c3ccccc3)=C2c2ccccc2)cc(F)c1F,-28.46142769,-136.0372314,-0.31,0.01058,-8.435534,0.287896612,-4.073818694,8.723430612,0.951231201,1.051269133,12.68545249,2.866448876,1.719449484,1.817715802,13.4333756,14.33679305,-1745.887521,-1745.590537,-1745.88536,8.081350418,-0.058803835,4.070077127,4.011273291,1.976659522,0.505904021,35.2
00006965_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)C(c3ccccc3)=N2)cc(F)c1F,32.88843918,-99.94530487,-0.31846,-0.00417,-8.665742444,-0.113471538,-4.389606991,8.552270906,1.126522402,0.887687629,12.14912754,2.636240432,1.626548092,1.703864434,13.34047421,14.22294168,-1530.871337,-1530.557879,-1530.882796,8.529631021,0.311815433,4.108907794,4.420723227,2.378100803,0.420503622,34.8
00006966_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)C=C2)cc(F)c1F,36.82598877,-117.6556168,-0.32735,0.00935,-8.90765179,0.25442659,-4.3266126,9.16207838,1.021579156,0.978876668,12.44810362,2.394331086,1.52322461,1.606388951,13.23715072,14.1254662,-1283.777451,-1283.450353,-1283.772177,8.900794517,-0.143512924,4.52215372,4.378640797,2.119841166,0.471733456,36.2
00006967_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)CC2)cc(F)c1F,54.56148911,-105.8018494,-0.29962,0.00714,-8.153079668,0.194289396,-3.979395136,8.347369064,0.948537529,1.054254544,12.69524058,3.148903208,1.550110269,1.781491604,13.26403638,14.30056885,-1284.995526,-1284.700221,-1284.994849,8.035662477,-0.018422118,4.027042297,4.00862018,1.995141168,0.501217666,38.2
00006968_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)N=C2)cc(F)c1F,31.79780769,-123.6787491,-0.32883,0.00149,-8.947924662,0.040544986,-4.453689838,8.988469648,1.103377658,0.906308002,12.21017705,2.354058214,1.516705627,1.598450972,13.23063174,14.11752822,-1299.813669,-1299.486477,-1299.816156,8.903352389,0.067674752,4.417838818,4.48551357,2.2771125,0.439152655,35.4
00006969_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)N=N2)cc(F)c1F,31.04092979,-125.1290283,-0.33871,-0.01171,-9.216773294,-0.318645494,-4.767709394,8.8981278,1.277294133,0.782905029,11.80558306,2.085209582,1.520630805,1.551537127,13.23455692,14.07061437,-1315.824838,-1315.484926,-1315.836416,9.249481397,0.315053589,4.467213904,4.782267493,2.559770236,0.390660062,35.1
00006970_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc(F)c1F,21.71400833,-102.1181335,-0.31736,-0.0004,-8.635809904,-0.01088456,-4.323347232,8.624925344,1.083564816,0.922879725,12.26450978,2.666172972,1.626227849,1.719213065,13.34015396,14.23829031,-1959.193475,-1958.880689,-1959.201555,8.51134496,0.219868112,4.145738424,4.365606536,2.298567647,0.435053544,38.5
00006971_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc(F)c1F,-112.7283783,-30.24944687,-0.29358,0.00939,-7.988722812,0.255515046,-3.866603883,8.244237858,0.90673182,1.102861925,12.85460671,3.313260064,1.786920038,1.942145448,13.50084615,14.46122269,-1825.741923,-1825.458194,-1825.742849,7.720663311,0.025197756,3.847732777,3.872930533,1.949146652,0.513045029,41.5
00006972_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)[C@@H](Cl)[C@@H]2Cl)cc(F)c1F,38.0806427,-117.4793396,-0.3186,-0.01176,-8.66955204,-0.320006064,-4.494779052,8.349545976,1.209828581,0.826563379,11.9487231,2.632430836,1.579291278,1.67555952,13.29321739,14.19463677,-2204.212131,-2203.897778,-2204.23356,8.553985224,0.583113091,3.985436067,4.568549157,2.61848905,0.38189963,38.2
00006973_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)[C@@H](F)[C@@H]2F)cc(F)c1F,35.44271469,-112.3373947,-0.31991,-0.0045,-8.705198974,-0.1224513,-4.413825137,8.582747674,1.134942624,0.881101809,12.12753501,2.596783902,1.569845344,1.667019187,13.28377146,14.18609643,-1483.506639,-1483.189126,-1483.518722,8.639973248,0.328795346,4.155588951,4.484384297,2.419597169,0.413291937,37.5
00006974_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc(F)c1F,-72.46620178,-103.8655014,-0.29683,0.00626,-8.077159862,0.170343364,-3.953408249,8.247503226,0.947525351,1.055380733,12.69893295,3.224823014,1.742272252,1.906438213,13.45619837,14.42551546,-1747.104423,-1746.817245,-1747.108177,7.814515429,0.102151596,3.856181917,3.958333512,2.03159557,0.492223952,39
00006975_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)[C@@H]3CCCC[C@H]32)cc(F)c1F,6.375498295,14.94628143,-0.30363,0.01754,-8.262197382,0.477287956,-3.892454713,8.739485338,0.86682471,1.153635779,13.02107593,3.039785494,1.649862716,1.829442383,13.36378883,14.34851963,-1441.049943,-1440.753089,-1441.039306,8.077812936,-0.289447662,4.183630299,3.894182637,1.812380316,0.551760572,36.8
00006976_LB-C,Fc1cc(N2[C]N(c3cc(F)c(F)c(F)c3)c3ccccc32)cc(F)c1F,32.8021698,-101.337265,-0.31942,0.01117,-8.691865388,0.303951338,-4.193957025,8.995816726,0.977636387,1.022875185,12.59235894,2.610117488,1.595808351,1.70335236,13.30973447,14.22242961,-1437.425454,-1437.110067,-1437.421449,8.582121812,-0.108981657,4.345551734,4.236570077,2.06516078,0.4842238,35.5
00006977_LB-C,Fc1cc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc(F)c1F,-7.392893791,-73.52666473,-0.30862,0.02691,-8.397982268,0.732258774,-3.832861747,9.130241042,0.804514859,1.242985122,13.3140203,2.904000608,1.612860039,1.873603794,13.32678615,14.39268104,-1216.098532,-1215.796765,-1216.076359,8.211502544,-0.603358372,4.407430458,3.804072086,1.641655447,0.609141219,40
00006978_LB-C,Fc1cc(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)cc(F)c1F,-10.91376591,-84.04730988,-0.32723,0.02353,-8.904386422,0.640284242,-4.13205109,9.544670664,0.894417776,1.118045758,12.90438904,2.397596454,1.644355165,2.444004092,13.35828128,14.96308134,-1553.200569,-1552.884396,-1553.181908,8.603509972,-0.507791935,4.555650954,4.047859018,1.798333849,0.556070276,36.1
00006979_LB-C,Fc1cc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc(F)c1F,-73.43013763,-97.76473236,-0.30208,0.02999,-8.220019712,0.816069886,-3.701974913,9.036089598,0.758326824,1.318692638,13.56223803,3.081963164,1.729591768,1.869395255,13.44351788,14.3884725,-1486.473141,-1486.18318,-1486.449454,7.890244755,-0.644556432,4.267400594,3.622844162,1.537821389,0.650270576,36.3
00006980_LB-C,Fc1cc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc(F)c1F,-5.022812366,-75.1193161,-0.31364,0.02661,-8.534583496,0.724095354,-3.905244071,9.25867885,0.823601915,1.214178819,13.21957479,2.76739938,1.611883698,1.739488829,13.32580981,14.25856607,-1675.705585,-1675.399653,-1675.683847,8.324838025,-0.591521413,4.458179719,3.866658306,1.676810649,0.596370258,36.4
00006981_LB-C,Fc1cc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc(F)c1F,-33.35293961,-145.7049103,-0.30126,0.01971,-8.197706364,0.536336694,-3.830684835,8.734043058,0.840054612,1.190398798,13.14160865,3.104276512,1.706442233,1.843538348,13.42036835,14.36261559,-1447.158345,-1446.868689,-1447.145815,7.881945278,-0.340958842,4.11145206,3.770493218,1.728904886,0.578400818,36
00006982_LB-C,Fc1cc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(F)c1F,-33.94273376,-126.8312531,-0.30994,0.02346,-8.433901316,0.638379444,-3.897760936,9.07228076,0.837305454,1.194307281,13.15442316,2.86808156,1.709285145,1.798732694,13.42321126,14.31780994,-1488.427115,-1488.12181,-1488.408953,8.307776477,-0.494213447,4.400994962,3.906781515,1.734033092,0.576690263,54.8
00006983_LB-C,Fc1cc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc(F)c1F,-44.55106354,-119.3790665,-0.3091,0.02551,-8.41104374,0.694162814,-3.858440463,9.105206554,0.817530207,1.223196392,13.24914017,2.890939136,1.708921919,1.801059229,13.42284803,14.32013647,-1389.175003,-1388.870656,-1389.155143,8.281707956,-0.540418404,4.41106318,3.870644776,1.698217682,0.58885266,46.3
00006984_LB-C,Fc1cc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc(F)c1F,-1.100917101,134.594696,-0.31022,0.02623,-8.441520508,0.713755022,-3.863882743,9.15527553,0.815354481,1.226460421,13.25984175,2.860462368,1.645613753,1.761415102,13.35953987,14.28049235,-1122.457392,-1122.150726,-1122.436534,8.344811192,-0.567575381,4.456193287,3.888617906,1.696666666,0.589390963,35.5
00006985_LB-C,Fc1cc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc(F)c1F,45.65156937,-48.36755371,-0.30853,0.02469,-8.395533242,0.671849466,-3.861841888,9.067382708,0.822388513,1.215970291,13.22544838,2.906449634,1.62921165,1.713381645,13.34313777,14.23245889,-1233.344691,-1233.035081,-1233.296767,8.424921554,-1.304079134,4.864500344,3.56042121,1.302970326,0.767477187,34.1
00006986_LB-C,Fc1cc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc(F)c1F,29.67832375,-54.89318466,-0.3116,0.0241,-8.47907224,0.65579474,-3.91163875,9.13486698,0.837500849,1.19402864,13.1535096,2.822910636,1.616596138,1.735588326,13.33052225,14.25466557,-1158.129183,-1157.820998,-1158.110274,8.386145309,-0.514540363,4.450342836,3.935802473,1.740376155,0.574588428,32.9
00006987_LB-C,Fc1cc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc(F)c1F,47.01995468,-81.9393158,-0.31267,0.02218,-8.508188438,0.603548852,-3.952319793,9.11173729,0.857181855,1.166613589,13.0636255,2.793794438,1.583760351,1.708237626,13.29768647,14.22731487,-1118.808893,-1118.499792,-1118.791573,8.411070951,-0.471301448,4.4411862,3.969884752,1.774299054,0.563602848,31.6
00006988_LB-C,Fc1cc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc(F)c1F,-34.41266632,-130.6196289,-0.31456,0.0221,-8.559617984,0.60137194,-3.979123022,9.160989924,0.86417626,1.157171339,13.03266775,2.742364892,1.719062341,2.0782422,13.43298846,14.59731945,-1563.642362,-1563.33422,-1563.626666,8.384975219,-0.427110134,4.406042677,3.978932542,1.796612668,0.556603,48.7
00006989_LB-C,Fc1cc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc(F)c1F,-49.55792999,-132.8131104,-0.31706,0.01936,-8.627646484,0.526812704,-4.05041689,9.154459188,0.896059322,1.115997541,12.89767367,2.674336392,1.720775913,1.802852725,13.43470203,14.32192997,-1464.392654,-1464.080115,-1464.380449,8.504623745,-0.332115137,4.418369441,4.086254304,1.889551616,0.529226083,34.4
00006990_LB-C,Fc1cc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc(F)c1F,0.294269085,148.2606354,-0.3159,0.02204,-8.59608126,0.599739256,-3.998171002,9.195820516,0.869165037,1.150529482,13.01089149,2.705901616,1.657624104,1.756223913,13.37155022,14.27530116,-1197.665316,-1197.352738,-1197.64871,8.505684989,-0.451872508,4.478778749,4.02690624,1.810312005,0.552390968,33.4
00006991_LB-C,Fc1cc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc(F)c1F,39.98797607,-44.71806717,-0.31305,0.01776,-8.51852877,0.483274464,-4.017627153,9.001803234,0.896560807,1.115373316,12.89562706,2.783454106,1.639351596,1.720165909,13.35327771,14.23924315,-1308.558334,-1308.241081,-1308.545943,8.632898284,-0.337176457,4.485037371,4.147860913,1.918016366,0.521371985,35.2
00006992_LB-C,Fc1cc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc(F)c1F,34.38617325,-49.97545242,-0.31736,0.02034,-8.635809904,0.553479876,-4.041165014,9.18928978,0.888589601,1.125378914,12.92843182,2.666172972,1.630026336,1.728875898,13.34395245,14.24795314,-1233.347016,-1233.033348,-1233.307479,8.535345415,-1.075857122,4.805601268,3.729744147,1.44737262,0.690907086,38.4
00006993_LB-C,Fc1cc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc(F)c1F,44.552742,-78.27181244,-0.31649,0.02089,-8.612135986,0.568446146,-4.02184492,9.180582132,0.880948306,1.135140385,12.96043618,2.68984689,1.596418458,1.706894299,13.31034457,14.22597154,-1194.025723,-1193.712546,-1194.010065,8.521984618,-0.426076101,4.47403036,4.047954258,1.831227368,0.546081834,39.2
00006994_LB-C,Fc1cc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc(F)c1F,4.947297096,-74.22930145,-0.31698,0.02014,-8.625469572,0.548037596,-4.038715988,9.173507168,0.889039848,1.124808975,12.9265632,2.676513304,1.607693178,1.713506711,13.32161929,14.23258396,-1232.142847,-1231.829472,-1232.128348,8.527372475,-0.394538089,4.460955282,4.066417193,1.853386522,0.539552861,36.4
00006995_LB-C,Fc1cc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc(F)c1F,9.940607071,-37.96720505,-0.31225,0.02357,-8.49675965,0.641372698,-3.927693476,9.138132348,0.844088018,1.184710574,13.12295901,2.805223226,1.627867398,1.74156741,13.34179351,14.26064466,-1196.241632,-1195.933439,-1196.203253,8.386363,-1.044346321,4.71535466,3.67100834,1.428980766,0.699799482,34
00006996_LB-C,Fc1cc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc(F)c1F,-18.91040611,-119.3985977,-0.30664,0.02013,-8.344103696,0.547765482,-3.898169107,8.891869178,0.854472894,1.170312138,13.07575171,2.95787918,1.688544991,1.792125691,13.40247111,14.31120294,-1524.32206,-1524.019703,-1524.305539,8.22755727,-0.449559539,4.338558405,3.888998865,1.743011245,0.573719764,47.8
00006997_LB-C,Fc1cc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc(F)c1F,-15.82761097,-121.7046814,-0.30584,0.0245,-8.322334576,0.6666793,-3.827827638,8.989013876,0.815009557,1.226979478,13.26154355,2.9796483,1.689647404,1.79299747,13.40357352,14.31207472,-1425.069008,-1424.767613,-1425.047209,8.201379903,-0.593181309,4.397280606,3.804099297,1.645468275,0.607729736,48.3
00006998_LB-C,Fc1cc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc(F)c1F,-8.108117104,126.4889145,-0.30729,0.02583,-8.361791106,0.702870462,-3.829460322,9.064661568,0.808897621,1.23625039,13.29193954,2.94019177,1.625917194,1.740568777,13.33984331,14.25964602,-1158.343687,-1158.039406,-1158.323398,8.279912003,-0.552092095,4.416002049,3.863909954,1.690420427,0.59156881,31.3
00006999_LB-C,Fc1cc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc(F)c1F,67.36032867,-67.46333313,-0.308,0.02522,-8.3811112,0.686271508,-3.847419846,9.067382708,0.816257566,1.225103499,13.25539289,2.920871676,1.607946434,1.722191444,13.32187255,14.24126869,-1269.238182,-1268.932968,-1269.195318,8.30530024,-1.16638945,4.735844845,3.569455395,1.345167783,0.743401688,31.4
00007000_LB-C,Fc1cc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc(F)c1F,44.51423645,-77.09123993,-0.30847,0.0225,-8.393900558,0.6122565,-3.890822029,9.006157058,0.840452591,1.189835109,13.13976052,2.908082318,1.595016758,1.713878267,13.30894287,14.23295551,-1194.022562,-1193.717097,-1194.004312,8.312130301,-0.49660805,4.404369176,3.907761126,1.733573686,0.576843089,30.9
00007001_LB-C,Fc1cc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc(F)c1F,53.17238235,-96.76200867,-0.30928,0.02386,-8.415941792,0.649264004,-3.883338894,9.065205796,0.831769367,1.202256347,13.18048529,2.886041084,1.560362051,1.685744093,13.27428817,14.20482134,-1154.701744,-1154.395595,-1154.683119,8.330742899,-0.506812325,4.418777612,3.911965287,1.731640937,0.577486925,31.7
00007002_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(F)c1F,-96.51532745,-121.7427063,-0.31737,0.01603,-8.636082018,0.436198742,-4.099941638,9.07228076,0.926422025,1.079421659,12.7777545,2.665900858,1.734671484,1.817515969,13.4485976,14.33659322,-1825.533486,-1825.220946,-1825.516333,8.504650956,-0.466757144,4.48570405,4.018946906,1.800378943,0.555438622,35
00007003_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc(F)c1F,-61.85987091,-106.1399002,-0.31644,0.01731,-8.610775416,0.471029334,-4.069873041,9.08180475,0.911925935,1.096580284,12.83401147,2.69120746,1.736651226,1.894700687,13.45057734,14.41377793,-1726.278336,-1725.971002,-1726.267582,8.362988408,-0.292631396,4.327809902,4.035178506,1.881166912,0.53158494,55.1
00007004_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc(F)c1F,10.37743092,128.2824097,-0.31805,0.0177,-8.65458577,0.48164178,-4.086471995,9.13622755,0.9139031,1.094207909,12.8262333,2.647397106,1.678216796,1.76814909,13.39214291,14.28722634,-1459.551627,-1459.23716,-1459.539843,8.557087324,-0.320659138,4.438873231,4.118214093,1.910359503,0.523461683,35.6
00007005_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc(F)c1F,13.90323162,-57.40756607,-0.31616,0.01599,-8.603156224,0.435110286,-4.084022969,9.03826651,0.922701471,1.083774147,12.79202475,2.698826652,1.664167939,1.755251484,13.37809405,14.27432873,-1570.44546,-1570.129585,-1570.408756,8.595400975,-0.998767226,4.7970841,3.798316875,1.503747983,0.665005048,33.5
00007006_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc(F)c1F,5.386144161,-50.18537521,-0.31913,0.01591,-8.683974082,0.432933374,-4.125520354,9.116907456,0.93342607,1.071322124,12.75119904,2.618008794,1.650456616,1.743262484,13.36438273,14.26233973,-1495.232793,-1494.917145,-1495.222705,8.589223987,-0.274508603,4.431866295,4.157357692,1.949926039,0.512839964,32.8
00007007_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc(F)c1F,22.67122841,-68.50839233,-0.31916,0.01576,-8.684790424,0.428851664,-4.12796938,9.113642088,0.934869454,1.069668065,12.74577598,2.617192452,1.619938792,1.71922216,13.33386491,14.23829941,-1455.911861,-1455.596259,-1455.90193,8.587972263,-0.270236413,4.429104338,4.158867925,1.952559829,0.512148199,35.7
00007008_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(F)c1F,-125.1229706,-17.89550972,-0.30986,0.02285,-8.431724404,0.62178049,-3.904971957,9.053504894,0.84214932,1.187437876,13.13190085,2.870258472,1.80523557,1.889449573,13.51916169,14.40852682,-1758.80055,-1758.496968,-1758.777595,8.260891235,-0.624637687,4.442764461,3.818126774,1.640655519,0.609512471,34.8
00007009_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc(F)c1F,-137.8369446,-34.28009415,-0.3081,0.02552,-8.38383234,0.694434928,-3.844698706,9.078267268,0.814126072,1.228310988,13.26590909,2.918150536,1.807013536,1.882145552,13.52093965,14.4012228,-1659.5434,-1659.241769,-1659.525112,8.207801793,-0.497642083,4.352721938,3.855079855,1.707166332,0.585766004,45.9
00007010_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc(F)c1F,-31.40397263,72.41690826,-0.31025,0.02468,-8.44233685,0.671577352,-3.885379749,9.113914202,0.828193873,1.20744675,13.19750276,2.859646026,1.757783062,1.849361322,13.47170918,14.36843857,-1392.825643,-1392.520676,-1392.807646,8.298579024,-0.489723566,4.394151295,3.904427729,1.734641671,0.576487938,40.2
00007011_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc(F)c1F,-39.9442482,-80.79898071,-0.30431,0.02405,-8.280701134,0.65443417,-3.813133482,8.935135304,0.813641118,1.229043098,13.26830942,3.021281742,1.741427965,1.864910905,13.45535408,14.38398815,-1503.709904,-1503.407914,-1503.691959,8.217570686,-0.488308573,4.35293963,3.864631057,1.715550234,0.582903362,43.8
00007012_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc(F)c1F,-57.95651245,-91.19491577,-0.3109,0.02443,-8.46002426,0.664774502,-3.897624879,9.124798762,0.832428204,1.201304803,13.17736552,2.841958616,1.734356257,1.827918504,13.44828237,14.34699575,-1428.498072,-1428.192743,-1428.45665,8.308429551,-1.127150611,4.717790081,3.59063947,1.366390999,0.731854938,36.3
00007013_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc(F)c1F,-32.50472641,-106.9422073,-0.31159,0.0227,-8.478800126,0.61769878,-3.930550673,9.096498906,0.849185426,1.177599108,13.09964307,2.82318275,1.709946775,1.808168181,13.42387289,14.32724543,-1389.177146,-1388.870762,-1389.161063,8.337137578,-0.437640946,4.387389262,3.949748316,1.77788097,0.562467351,31.4
00007014_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(F)c1F,-85.71368408,-131.9523926,-0.3165,0.01248,-8.6124081,0.339598272,-4.136404914,8.952006372,0.955643065,1.046415798,12.66954015,2.689574776,1.711011776,1.79882153,13.42493789,14.31789878,-1948.034561,-1947.723121,-1948.028361,8.474718416,-0.16871068,4.321714548,4.153003868,1.99543965,0.501142693,35.2
00007015_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)cc(F)c1F,-37.93284225,-119.0261383,-0.31597,0.01001,-8.597986058,0.272386114,-4.162799972,8.870372172,0.9767856,1.023766116,12.59527999,2.703996818,1.710236513,1.796934197,13.42416263,14.31601144,-1848.78072,-1848.469435,-1848.777053,8.470500649,-0.099784204,4.285142426,4.185358223,2.043948801,0.489249045,54.6
00007016_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)cc(F)c1F,-1.534365296,133.4387665,-0.31727,0.0092,-8.633360878,0.25034488,-4.191507999,8.883705758,0.988818168,1.011308279,12.55443522,2.668621998,1.647674984,1.747789812,13.3616011,14.26686706,-1582.064974,-1581.751539,-1582.060971,8.529005159,-0.108927234,4.318966197,4.210038962,2.051929473,0.487346185,35.3
00007017_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc(F)c1F,46.43383789,-49.08090591,-0.3165,0.01389,-8.6124081,0.377966346,-4.117220877,8.990374446,0.942758717,1.06071679,12.71642796,2.689574776,1.628416776,1.731099691,13.34234289,14.25017694,-1692.951039,-1692.637225,-1692.94267,8.53931828,-0.227732207,4.383525243,4.155793036,1.969945969,0.507628136,31.3
00007018_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc(F)c1F,28.476614,-57.00347137,-0.31801,0.01251,-8.653497314,0.340414614,-4.15654135,8.993911928,0.960473937,1.041152666,12.65228423,2.648485562,1.618722746,1.721197717,13.33264886,14.24027496,-1617.732982,-1617.418664,-1617.725886,8.553032825,-0.193092094,4.37306246,4.179970365,1.997702116,0.500575132,31.2
00007019_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc(F)c1F,46.01306915,-84.42195892,-0.3183,0.008,-8.66138862,0.2176912,-4.22184871,8.87907982,1.003707979,0.996305719,12.50524721,2.640594256,1.584464115,1.695915932,13.29839023,14.21499318,-1578.414249,-1578.099794,-1578.411731,8.556760787,-0.068518305,4.312639546,4.244121241,2.08834577,0.478847906,36
00007020_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(F)c1F,-32.6267662,-126.8557053,-0.31679,0.01683,-8.620299406,0.457967862,-4.081165772,9.078267268,0.917350942,1.090095354,12.81274971,2.68168347,1.712084311,1.795608903,13.42601043,14.31468615,-1587.676882,-1587.3644,-1587.665915,8.503072695,-0.298427424,4.400750059,4.102322636,1.912066214,0.522994441,47
00007021_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)cc(F)c1F,-37.08013916,-119.5831375,-0.31633,0.01529,-8.607782162,0.416062306,-4.095859928,9.023844468,0.929541096,1.075799666,12.76587929,2.694200714,1.711845814,1.87476999,13.42577193,14.39384724,-1488.423036,-1488.115954,-1488.413843,8.356131135,-0.2501544,4.303142767,4.052988367,1.908688091,0.523920071,55.1
00007022_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)cc(F)c1F,0.634950757,133.6665039,-0.31785,0.01636,-8.64914349,0.445178504,-4.101982493,9.094321994,0.925097021,1.080967701,12.78282342,2.652839386,1.649458375,1.745982848,13.36338449,14.26506009,-1221.702858,-1221.3883,-1221.691865,8.559563561,-0.29913492,4.429349241,4.13021432,1.925640699,0.519307678,40.8
00007023_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)cc(F)c1F,31.55438995,-67.04957581,-0.3176,0.01631,-8.64234064,0.443817934,-4.099261353,9.086158574,0.924700109,1.081431689,12.78434467,2.659642236,1.629384871,1.730705404,13.34331099,14.24978265,-1332.590808,-1332.276259,-1332.579894,8.559318659,-0.29698522,4.428151939,4.131166719,1.927049783,0.518927953,31.3
00007024_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)cc(F)c1F,28.01073837,-57.14160919,-0.31894,0.01397,-8.678803916,0.380143258,-4.149330329,9.058947174,0.950272799,1.052329395,12.68892871,2.62317896,1.620182988,1.719989752,13.3341091,14.239067,-1257.375424,-1257.059556,-1257.366562,8.595210495,-0.241147427,4.418178961,4.177031534,1.974523055,0.506451417,31.3
00007025_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)cc(F)c1F,45.59978485,-84.27690125,-0.31945,0.01358,-8.69268173,0.369530812,-4.161575459,9.062212542,0.955545361,1.046522794,12.66989095,2.609301146,1.587056652,1.694297203,13.30098277,14.21337445,-1218.056698,-1217.740391,-1218.048407,8.6071563,-0.225609717,4.416383009,4.190773291,1.988344392,0.502930983,35.8
00007026_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc(F)c1F,-129.6500397,-41.13500595,-0.31021,0.0232,-8.441248394,0.63130448,-3.904971957,9.072552874,0.840381213,1.189936167,13.14009185,2.860734482,1.784000662,1.871427281,13.49792678,14.39050453,-1719.480622,-1719.176732,-1719.458911,8.269272346,-0.590786705,4.430029526,3.83924282,1.663621579,0.601098238,35
00007027_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc(F)c1F,-129.0554047,-36.64998627,-0.31136,0.02206,-8.472541504,0.600283484,-3.93612901,9.072824988,0.853819599,1.171207596,13.0786876,2.829441372,1.787889683,1.868846049,13.5018158,14.38792329,-1620.231603,-1619.926649,-1620.217973,8.298225276,-0.370891382,4.334558329,3.963666947,1.812255653,0.551798527,32.1
00007028_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc(F)c1F,-24.77060318,67.07531738,-0.31042,0.02438,-8.446962788,0.663413932,-3.891774428,9.11037672,0.831244891,1.203014913,13.18297236,2.855020088,1.73583419,1.829242765,13.44976031,14.34832001,-1353.499039,-1353.193748,-1353.463609,8.307395517,-0.964099902,4.63574771,3.671647808,1.45402624,0.687745498,31.8
00007029_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc(F)c1F,-25.00637054,-103.6208725,-0.30714,0.02467,-8.357709396,0.671305238,-3.843202079,9.029014634,0.817929908,1.222598648,13.24718038,2.94427348,1.717589466,1.818908828,13.43151558,14.33798607,-1464.391189,-1464.084884,-1464.373467,8.334987877,-0.482240431,4.408614154,3.926373723,1.748441809,0.571937822,36
00007030_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc(F)c1F,-32.39828873,-107.0055389,-0.31159,0.02378,-8.478800126,0.647087092,-3.915856517,9.125887218,0.840133781,1.190286622,13.14124086,2.82318275,1.710284364,1.802359348,13.42421048,14.32143659,-1389.175768,-1388.869403,-1389.159497,8.336620561,-0.442756689,4.389688625,3.946931936,1.774416483,0.563565549,51.5
00007031_LB-C,Fc1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc(F)c1F,-18.85480499,-110.8765182,-0.31237,0.0229,-8.500025018,0.62314106,-3.938441979,9.123166078,0.850106481,1.176323228,13.09545991,2.801957858,1.684230201,1.785408182,13.39815632,14.30448543,-1349.85815,-1349.550991,-1349.842594,8.358226413,-0.423300538,4.390763476,3.967462937,1.792485777,0.557884483,35.9
00007032_LB-C,Fc1cc(N2[C]N3C=CC=CC3=N2)cc(F)c1F,55.01935959,-134.832489,-0.31144,-0.01621,-8.474718416,-0.441096794,-4.457907605,8.033621622,1.236860606,0.808498545,11.889495,2.82726446,1.464502288,1.588289921,13.1784284,14.10736717,-924.639104,-924.32877,-924.656941,8.444622608,0.485369742,3.979626433,4.464996175,2.504781689,0.39923639,30.5
00007034_LB-C,Fc1cc(N2[C]N3CCOC3=N2)cc(F)c1F,69.32354736,-153.413559,-0.30991,0.02387,-8.433084974,0.649536118,-3.891774428,9.082621092,0.833785096,1.199349814,13.17095581,2.868897902,1.421734055,1.584989117,13.13566017,14.10406636,-923.649822,-923.340764,-923.629243,8.409900861,-0.559983401,4.484942131,3.92495873,1.717447024,0.58225959,29.4
00007035_LB-C,Fc1cc(N2[C]N3CCOCC3=N2)cc(F)c1F,106.8609314,-121.1806564,-0.31717,0.02074,-8.630639738,0.564364436,-4.033137651,9.195004174,0.884512884,1.130565782,12.9454377,2.671343138,1.470108187,1.609716081,13.1840343,14.12879333,-962.97521,-962.659588,-962.957864,8.588516491,-0.472008944,4.530262718,4.058253773,1.817711766,0.550142228,30.4
00007036_LB-C,Fc1cc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)cc(F)c1F,104.3404388,-78.75121307,-0.31989,0.01544,-8.704654746,0.420144016,-4.142255365,9.124798762,0.940200434,1.063602998,12.7258908,2.59732813,1.502223664,1.624848547,13.21614978,14.14392579,-1224.859466,-1224.541368,-1224.847818,8.655891917,-0.316958387,4.486425152,4.169466765,1.937450477,0.516142225,29.5
00007037_LB-C,Fc1cc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc(F)c1F,29.65727234,-54.89693069,-0.31117,0.02279,-8.467371338,0.620147806,-3.923611766,9.087519144,0.847025962,1.180601357,13.10948636,2.834611538,1.615963456,1.734125215,13.32988957,14.25320246,-1158.125464,-1157.817777,-1158.107089,8.372594032,-0.500009475,4.436301753,3.936292278,1.746319092,0.572633034,29.5
00007038_LB-C,Fc1cc(N2[C]N3CC[C@@H](Cl)C3=N2)cc(F)c1F,98.1437912,-127.6699448,-0.31885,0.01227,-8.67635489,0.333883878,-4.171235506,9.010238768,0.965524116,1.035706911,12.63442956,2.625627986,1.456347867,1.595660927,13.17027398,14.11473817,-1347.361004,-1347.044171,-1347.352058,8.621469496,-0.243433184,4.43245134,4.189018156,1.979477242,0.505183883,29.5
00007039_LB-C,Fc1cc(N2[C]N3CC[C@@H](F)C3=N2)cc(F)c1F,97.14780426,-128.0924225,-0.32016,0.01279,-8.712001824,0.348033806,-4.181984009,9.06003563,0.965172267,1.036084474,12.63566745,2.589981052,1.45796853,1.593664601,13.17189464,14.11274185,-987.005381,-986.686615,-986.995549,8.674069132,-0.267542485,4.470805809,4.203263324,1.975865574,0.506107305,29.5
00007040_LB-C,Fc1cc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc(F)c1F,46.83821487,-81.96069336,-0.31188,0.02355,-8.486691432,0.64082847,-3.922931481,9.127519902,0.84302152,1.186209339,13.12787292,2.815291444,1.5836567,1.70861077,13.29758281,14.22768802,-1118.806884,-1118.498458,-1118.771433,8.392703256,-0.964671341,4.678687299,3.714015957,1.474122297,0.678369768,29.6
00007041_LB-C,Fc1cc(N2[C]OC(C(F)(F)F)=N2)cc(F)c1F,31.09365463,-168.5415039,-0.34676,-0.00699,-9.435825064,-0.190207686,-4.813016375,9.245617378,1.252762562,0.798235859,11.85584735,1.866157812,1.406106954,1.448463344,13.12003307,13.96754059,-1127.95964,-1127.611381,-1127.967244,9.476614953,0.206915486,4.634849734,4.841765219,2.528959059,0.395419608,27.8
00007042_LB-C,Fc1cc(N2[C]OC(Cc3ccccc3)=N2)cc(F)c1F,57.4952774,-111.6621704,-0.3283,0.01196,-8.93350262,0.325448344,-4.304027138,9.258950964,1.000364387,0.999635746,12.51616518,2.368480256,1.534859465,1.612096925,13.24878558,14.13117417,-1061.244157,-1060.916544,-1061.235543,8.914808388,-0.234399,4.574603694,4.340204694,2.058908055,0.485694345,27.8
00007043_LB-C,Fc1cc(N2[C]OC(Cl)=N2)cc(F)c1F,37.01399612,-180.723465,-0.33841,0.00109,-9.208609874,0.029660426,-4.589474724,9.2382703,1.140001188,0.877192068,12.11471637,2.093373002,1.349036898,1.419815783,13.06296301,13.93889303,-1250.471572,-1250.131997,-1250.472427,9.240311155,0.023265747,4.608522704,4.631788451,2.327585827,0.4296297,27.9
00007044_LB-C,Fc1cc(N2[C]OC(c3ccccc3)=N2)cc(F)c1F,66.38391113,-124.3344727,-0.32167,-0.012,-8.753091038,-0.3265368,-4.539813919,8.426554238,1.222914482,0.817718667,11.91972447,2.548891838,1.506374965,1.578991951,13.22030108,14.0980692,-1021.930073,-1021.609973,-1021.946292,8.71036914,0.441341697,4.134513722,4.575855418,2.532154229,0.394920652,27.8
00007045_LB-C,Fc1cc(N2[C]OC=N2)cc(F)c1F,37.81829453,-181.1927643,-0.33667,0.006,-9.161262038,0.1632684,-4.498996819,9.324530438,1.085361483,0.921352024,12.25950099,2.140720838,1.338640774,1.432802139,13.05256689,13.95187939,-790.868081,-790.529015,-790.862131,9.226460552,-0.16190783,4.694184191,4.532276361,2.18797646,0.457043309,27.9
00007046_LB-C,Fc1cc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)cc(F)c1F,13.27664566,-147.7355652,-0.34711,-0.0121,-9.445349054,-0.32925794,-4.887303497,9.116091114,1.310086482,0.763308388,11.74133272,1.856633822,1.466651705,1.860965253,13.18057782,14.3800425,-1771.996687,-1771.655178,-1772.011919,9.292938003,0.414484045,4.439226979,4.853711024,2.653447415,0.376868218,28.7
00007047_LB-C,Fc1cc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc(F)c1F,-42.33529282,-48.62154007,-0.31327,0.02154,-8.524515278,0.586133556,-3.969190861,9.110648834,0.864618776,1.156579093,13.03072599,2.777467598,1.67411296,2.694605027,13.38803907,15.21368227,-1638.552992,-1638.252569,-1638.53754,8.174930422,-0.420470553,4.297700487,3.877229935,1.748948305,0.571772189,28.7
00007048_LB-C,Fc1cc(N2[C]SC(Cl)=C2Cl)cc(F)c1F,39.74057388,-171.6392212,-0.33366,0.00943,-9.079355724,0.256603502,-4.411376111,9.335959226,1.04221959,0.959490696,12.38454399,2.222627152,1.34668772,2.143155246,13.06061383,14.66223249,-2017.016521,-2016.689942,-2017.010994,8.886671801,-0.150397408,4.518534604,4.368137196,2.11137285,0.47362549,28.9
00007049_LB-C,Fc1cc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc(F)c1F,-22.97208595,-72.9974823,-0.30486,0.00391,-8.295667404,0.106396574,-4.094635415,8.402063978,0.997733368,1.002271781,12.52480779,3.006315472,1.61961885,1.735301667,13.33354496,14.25437891,-1559.921939,-1559.626059,-1559.925807,8.051309032,0.105253695,3.973027668,4.078281364,2.093161723,0.477746172,29.2
00007050_LB-C,Fc1cc(N2[C]SC=C2)cc(F)c1F,40.61035156,-167.635437,-0.32579,0.01207,-8.865202006,0.328441598,-4.268380204,9.193643604,0.990851416,1.009233053,12.5476313,2.43678087,1.347352379,2.387488457,13.06127849,14.9065657,-1097.811861,-1097.491303,-1097.80196,8.722831961,-0.269420071,4.496126016,4.226705945,1.986715128,0.503343427,29.8
00007051_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)C(C(F)(F)F)=C2C(F)(F)F)cc1,29.78708267,-105.5256119,-0.33233,0.00754,-9.043164562,0.205173956,-4.418995303,9.248338518,1.055731224,0.947210784,12.34428257,2.258818314,1.590868157,1.635688335,13.30479427,14.15476558,-1560.97336,-1560.641255,-1560.972636,9.037041997,-0.019701054,4.528371525,4.508670472,2.244527565,0.445528055,34.3
00007052_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)C(C(F)(F)F)=N2)cc1,41.41822433,-113.9495392,-0.32021,0.01369,-8.713362394,0.372524066,-4.170419164,9.08588646,0.957110574,1.04481136,12.66427977,2.588620482,1.536096206,1.640699998,13.25002232,14.15977724,-1239.91685,-1239.599388,-1239.907793,8.638585467,-0.24645365,4.442519558,4.196065908,1.981642273,0.504631948,34
00007053_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)C(Cc3ccccc3)=C2Cc2ccccc2)cc1,-109.6550446,-46.5096283,-0.29879,0.03649,-8.130494206,0.992943986,-3.56877511,9.123438192,0.697991016,1.432683197,13.9359721,3.17148867,1.758241107,1.881813274,13.47216722,14.40089052,-1427.532205,-1427.24637,-1427.495894,7.777970519,-0.988073145,4.383021832,3.394948687,1.314809397,0.760566514,31.6
00007054_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)C(Cc3ccccc3)=N2)cc1,7.697764874,-84.50058746,-0.30393,0.02606,-8.270360802,0.709129084,-3.780615859,8.979489886,0.795872397,1.256482828,13.35827443,3.031622074,1.645636988,1.755305135,13.3595631,14.27438238,-1173.194605,-1172.895841,-1173.171981,8.12978671,-0.615630714,4.372708712,3.757077998,1.614060759,0.619555363,34.3
00007055_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)C(Cl)=C2Cl)cc1,44.90739441,-118.1003418,-0.31215,0.03098,-8.49403851,0.843009172,-3.825514669,9.337047682,0.78368254,1.276026898,13.42235241,2.807944366,1.506828382,1.635716359,13.2207545,14.1547936,-1805.991939,-1805.685465,-1805.963217,8.339586604,-0.781565831,4.560576217,3.779010386,1.56569245,0.638695039,34.2
00007056_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)C(Cl)=N2)cc1,54.84518051,-124.7757034,-0.31179,0.02284,-8.484242406,0.621508376,-3.931367015,9.105750782,0.848675028,1.178307322,13.10196505,2.81774047,1.49854003,1.623074294,13.21246614,14.14215154,-1362.426767,-1362.118244,-1362.408154,8.395342762,-0.506485788,4.450914275,3.944428487,1.747788783,0.572151515,34.2
00007057_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)C(c3ccccc3)=C2c2ccccc2)cc1,-30.24536133,-139.0428314,-0.28987,0.01493,-7.887768518,0.406266202,-3.740751158,8.29403472,0.843571295,1.185436258,13.12533827,3.414214358,1.716315791,1.857476112,13.43024191,14.37655336,-1348.898955,-1348.622081,-1348.892898,7.534129164,-0.16481945,3.849474307,3.684654857,1.763446166,0.567071465,34.4
00007058_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)C(c3ccccc3)=N2)cc1,10.5593586,-86.32395172,-0.30123,0.00823,-8.196890022,0.223949822,-3.9864701,8.420839844,0.94360801,1.059762093,12.71329785,3.105092854,1.617898112,1.728491961,13.33182423,14.24756921,-1133.880667,-1133.585022,-1133.879581,8.044914353,-0.02955158,4.037232967,4.007681386,1.989173058,0.502721468,34.2
00007059_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)C=C2)cc1,57.3210144,-109.9210281,-0.30856,0.0319,-8.396349584,0.86804366,-3.764152962,9.264393244,0.764693766,1.307713027,13.52623984,2.905633292,1.504631254,2.837458843,13.21855737,15.35653609,-886.786285,-886.482201,-886.757453,8.274551358,-0.784559085,4.529555221,3.744996136,1.548164817,0.64592606,35.6
00007060_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)CC2)cc1,63.46569061,-100.7299347,-0.27879,0.02721,-7.586266206,0.740422194,-3.422922006,8.3266884,0.703544704,1.421373786,13.8988926,3.71571667,1.531680912,1.85296721,13.24560703,14.37204446,-888.001539,-887.72742,-887.980182,7.459161757,-0.58115387,4.020157813,3.439003943,1.470930828,0.679841622,37.5
00007061_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)N=C2)cc1,55.86897659,-124.157196,-0.30975,0.02282,-8.42873115,0.620964148,-3.903883501,9.049695298,0.842034228,1.187600179,13.13243298,2.873251726,1.496671529,1.631418261,13.21059764,14.15049551,-902.823283,-902.515644,-902.803798,8.371287885,-0.530214129,4.450751007,3.920536878,1.72674335,0.579124859,34.8
00007062_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)N=N2)cc1,55.70014954,-128.853363,-0.31961,0.00627,-8.697035554,0.170615478,-4.263210038,8.867651032,1.024789979,0.975809698,12.43804813,2.604947322,1.491942979,1.577920641,13.20586909,14.09699789,-918.835581,-918.515396,-918.832954,8.712682109,-0.071484348,4.392083228,4.320598881,2.125138996,0.470557456,34.8
00007063_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc1,24.88710785,-98.10847473,-0.29927,0.02158,-8.143555678,0.587222012,-3.778166833,8.73077769,0.817484142,1.223265319,13.24936616,3.158427198,1.606808115,1.752202009,13.32073423,14.27127926,-1562.202524,-1561.908282,-1562.18779,8.006736759,-0.400932768,4.203834763,3.802901996,1.720103715,0.581360293,37.4
00007064_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc1,-112.4330292,-27.41097641,-0.27509,0.02781,-7.485584026,0.756749034,-3.364417496,8.24233306,0.686656618,1.456331991,14.01350799,3.81639885,1.777711984,1.991525933,13.4916381,14.51060318,-1428.747157,-1428.482208,-1428.728625,7.209633219,-0.504281665,3.856957442,3.352675777,1.457163455,0.686264809,40.5
00007065_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)[C@@H](Cl)[C@@H]2Cl)cc1,58.53858566,-107.4642258,-0.29978,0.00335,-8.157433492,0.09115819,-4.033137651,8.248591682,0.985998576,1.014200247,12.56391694,3.144549384,1.552434171,1.715707895,13.26636029,14.23478514,-1807.220653,-1806.925578,-1807.226427,8.029403855,0.157118624,3.936142616,4.093261239,2.128325776,0.469852882,37.3
00007066_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)[C@@H](F)[C@@H]2F)cc1,55.36530685,-106.2797775,-0.30063,0.01555,-8.180563182,0.42313727,-3.878712956,8.603700452,0.874299046,1.143773409,12.98874076,3.121419694,1.545593631,1.705962147,13.25951975,14.22503939,-1086.51518,-1086.217443,-1086.507087,8.101840602,-0.22022186,4.161031231,3.940809371,1.866121357,0.53587083,36.7
00007067_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1,-80.10394287,-99.73103333,-0.27797,0.02154,-7.563952858,0.586133556,-3.488909651,8.150086414,0.746770644,1.339099238,13.62914394,3.738030018,1.731775635,1.95282283,13.44570175,14.47190008,-1350.110086,-1349.842123,-1350.096224,7.291648378,-0.377204427,3.834426403,3.457221976,1.55856216,0.641617015,38.3
00007068_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)[C@@H]3CCCC[C@H]32)cc1,28.36792755,27.4650135,-0.28515,0.0384,-7.75933071,1.04491776,-3.357206475,8.80424847,0.640079352,1.562306293,14.36095963,3.542652166,1.639277589,1.88468717,13.3532037,14.40376442,-1044.056772,-1043.778778,-1044.024792,7.564605932,-0.870220572,4.217413252,3.34719268,1.328266661,0.752860875,36
00007069_LB-C,Fc1ccc(N2[C]N(c3ccc(F)cc3)c3ccccc32)cc1,12.94585037,-86.5524826,-0.30282,0.02707,-8.240156148,0.736612598,-3.751771775,8.976768746,0.784012146,1.275490444,13.42059357,3.061826728,1.582356802,1.730733225,13.29628292,14.24981047,-1040.434788,-1040.136324,-1040.414057,8.12162329,-0.564119533,4.342871412,3.778751878,1.643954472,0.608289352,34.8
00007070_LB-C,Fc1ccc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-12.58413506,-69.57313538,-0.29949,0.0387,-8.149542186,1.05308118,-3.548230503,9.202623366,0.6840408,1.461901103,14.03176711,3.15244069,1.609796588,1.76824447,13.3237227,14.28732172,-1017.603779,-1017.310202,-1017.568746,7.988641178,-0.953296976,4.470969077,3.517672101,1.383818228,0.722638263,32.3
00007071_LB-C,Fc1ccc(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-13.24208832,-83.04129791,-0.31675,0.03609,-8.61921095,0.982059426,-3.818575762,9.601270376,0.759353725,1.316909323,13.55639118,2.682771926,1.639580293,2.435670773,13.35350641,14.95474802,-1354.706107,-1354.398835,-1354.67432,8.361301301,-0.864968772,4.613135036,3.748166265,1.522690127,0.656732438,35.8
00007072_LB-C,Fc1ccc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-80.17432404,-94.29769897,-0.29819,0.03832,-8.114167366,1.042740848,-3.535713259,9.156908214,0.682614042,1.46495668,14.04178525,3.18781551,1.725885435,1.878115557,13.43981155,14.3971928,-1287.97668,-1287.690338,-1287.94146,7.791766699,-0.958385508,4.375076103,3.416690595,1.334122464,0.749556376,31.4
00007073_LB-C,Fc1ccc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-5.381119728,-70.83818817,-0.30533,0.03802,-8.308456762,1.034577428,-3.636939667,9.34303419,0.707871226,1.412686323,13.87040954,2.993526114,1.610045769,1.76558882,13.32397188,14.28466607,-1477.210316,-1476.912665,-1477.174927,8.099500421,-0.962984235,4.531242328,3.568258093,1.404964125,0.711761946,36
00007074_LB-C,Fc1ccc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-33.98095703,-144.4338989,-0.29392,0.02602,-7.997974688,0.708040628,-3.64496703,8.706015316,0.763023276,1.31057601,13.53562653,3.304008188,1.703717057,1.865604535,13.41764317,14.38468178,-1248.662334,-1248.380039,-1248.643615,7.681642163,-0.509370197,4.09550618,3.586135983,1.570058831,0.636918809,35.8
00007075_LB-C,Fc1ccc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-39.28832626,-126.4030457,-0.29655,0.03191,-8.06954067,0.868315774,-3.600612448,8.937856444,0.725252754,1.378829649,13.75940567,3.232442206,1.703409169,1.82203941,13.41733528,14.34111666,-1289.932896,-1289.641405,-1289.906456,7.931878197,-0.719469416,4.325673807,3.606204391,1.503200506,0.665247248,49.8
00007076_LB-C,Fc1ccc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc1,-48.92642975,-117.9622192,-0.29681,0.03457,-8.076615634,0.940698098,-3.567958768,9.017313732,0.705882603,1.416666166,13.88345801,3.225367242,1.701119357,1.823382528,13.41504547,14.34245977,-1190.677955,-1190.385999,-1190.647585,7.944531498,-0.826410218,4.385470858,3.55906064,1.444190721,0.692429321,45.9
00007077_LB-C,Fc1ccc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc1,-5.448876858,144.0639954,-0.2974,0.03915,-8.09267036,1.06532631,-3.513672025,9.15799667,0.67404977,1.483569974,14.10281155,3.209312516,1.640618651,1.774339708,13.35454477,14.29341695,-923.951323,-923.657644,-923.905375,7.991416741,-1.250309407,4.620863074,3.370553667,1.229275986,0.813486973,39.8
00007078_LB-C,Fc1ccc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc1,44.15380478,-35.02816772,-0.3014,0.03396,-8.20151596,0.924099144,-3.638708408,9.125615104,0.725441448,1.378471001,13.7582298,3.100466916,1.622579177,1.748638104,13.33650529,14.26771535,-1034.847252,-1034.548845,-1034.818718,8.12007224,-0.776450088,4.448261164,3.671811076,1.515445708,0.659871874,34.7
00007079_LB-C,Fc1ccc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc1,52.82612991,-27.23247719,-0.29821,0.03703,-8.114711594,1.007638142,-3.553536726,9.122349736,0.692125583,1.4448245,13.97577907,3.187271282,1.610169324,1.750520036,13.32409544,14.26959728,-959.632303,-959.337797,-959.599762,8.013920568,-0.885486167,4.449703368,3.564217201,1.427470912,0.700539669,32.7
00007080_LB-C,Fc1ccc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc1,54.85641098,-74.22511292,-0.29846,0.03616,-8.121514444,0.983964224,-3.56877511,9.105478668,0.699367724,1.429862954,13.92672554,3.180468432,1.576838549,1.72625199,13.29076466,14.24532924,-920.311493,-920.016819,-920.279584,8.018492084,-0.868288563,4.443390323,3.57510176,1.438243286,0.69529266,35.7
00007081_LB-C,Fc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-48.83708191,-133.0954285,-0.30197,0.02875,-8.217026458,0.78232775,-3.717349354,8.999354208,0.76775988,1.302490565,13.50911726,3.084956418,1.71424154,1.818940328,13.42816765,14.33801757,-1365.143933,-1364.847051,-1365.115741,8.078574855,-0.767143789,4.422859322,3.655715533,1.510816317,0.661893831,36.7
00007082_LB-C,Fc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-52.36672974,-122.9422531,-0.30118,0.03281,-8.195529452,0.892806034,-3.651361709,9.088335486,0.733491977,1.363341429,13.70862537,3.106453424,1.713069606,2.199169755,13.42699572,14.718247,-1265.892705,-1265.600924,-1265.8638,7.939769503,-0.786545517,4.36315751,3.576611993,1.465928438,0.682161539,61.3
00007083_LB-C,Fc1ccc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc1,-3.69378376,146.8609009,-0.30254,0.03633,-8.232536956,0.988590162,-3.621973397,9.221127118,0.711338816,1.405799849,13.84783126,3.06944592,1.65194227,1.770117028,13.36586839,14.28919427,-999.16465,-998.865683,-999.122858,8.135310624,-1.137218829,4.636264726,3.499045897,1.320386444,0.757354034,44.3
00007084_LB-C,Fc1ccc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc1,39.41046143,-38.7853241,-0.30603,0.03169,-8.327504742,0.862329266,-3.732587738,9.189834008,0.758023007,1.319221172,13.5639709,2.974478134,1.633707029,1.747028939,13.34763314,14.26610619,-1110.066744,-1109.763,-1110.040378,8.265299482,-0.717455772,4.491377627,3.773921855,1.585536482,0.63070135,32.4
00007085_LB-C,Fc1ccc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc1,44.24256516,-34.41199112,-0.3058,0.03212,-8.32124612,0.874030168,-3.723607976,9.195276288,0.753933646,1.326376671,13.58743121,2.980736756,1.622456782,1.739892718,13.3363829,14.25896996,-1034.845721,-1034.543715,-1034.819287,8.218006068,-0.719306148,4.468656108,3.74934996,1.572914181,0.635762594,47
00007086_LB-C,Fc1ccc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc1,56.85631943,-65.23933411,-0.30422,0.03266,-8.278252108,0.888724324,-3.694763892,9.166976432,0.744590123,1.34302077,13.64200123,3.023730768,1.589626907,1.719986751,13.30355302,14.239064,-995.529194,-995.228637,-995.501097,8.17857675,-0.764558706,4.471567728,3.707009022,1.536588142,0.650792475,33.2
00007087_LB-C,Fc1ccc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,4.300473213,-72.26219177,-0.3039,0.0334,-8.26954446,0.90886076,-3.68034185,9.17840522,0.737868715,1.35525464,13.68211169,3.032438416,1.600656919,1.728024397,13.31458303,14.24710164,-1033.646335,-1033.34637,-1033.618093,8.162467601,-0.768504359,4.46548598,3.696981621,1.530367934,0.653437633,36.1
00007088_LB-C,Fc1ccc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc1,10.75979996,-36.39464951,-0.29735,0.03352,-8.09130979,0.912126128,-3.589591831,9.003435918,0.715569569,1.39748816,13.82058022,3.210673086,1.619531738,1.760143302,13.33345785,14.27922055,-997.746517,-997.453511,-997.716681,7.973103468,-0.81187933,4.392491399,3.580612069,1.459397597,0.685214229,35.1
00007089_LB-C,Fc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-17.08053589,-119.795845,-0.29449,0.02508,-8.013485186,0.682461912,-3.665511637,8.695947098,0.772542393,1.294427347,13.48268086,3.28849769,1.686015917,1.802657358,13.39994203,14.3217346,-1325.825085,-1325.535104,-1325.80466,7.890788983,-0.555792845,4.223290914,3.667498069,1.592424292,0.627973339,47.3
00007090_LB-C,Fc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-11.96623898,-121.4319,-0.29399,0.02877,-7.999879486,0.782871978,-3.608503754,8.782751464,0.741299546,1.348982345,13.66154709,3.30210339,1.684540963,1.805353448,13.39846708,14.32443069,-1226.571893,-1226.282383,-1226.547516,7.877972414,-0.663332298,4.270652356,3.607320058,1.523509398,0.656379279,46.5
00007091_LB-C,Fc1ccc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc1,-9.494887352,127.062973,-0.29477,0.03899,-8.021104378,1.060972486,-3.480065946,9.082076864,0.666745017,1.499823732,14.15610178,3.280878498,1.619271394,1.752867877,13.33319751,14.27194512,-959.855869,-959.564319,-959.822385,7.93348367,-0.911146518,4.422315094,3.511168576,1.393874533,0.717424687,38.3
00007092_LB-C,Fc1ccc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc1,65.92444611,-65.28484344,-0.29653,0.03925,-8.068996442,1.06804745,-3.500474496,9.137043892,0.67052987,1.491357873,14.12834527,3.232986434,1.599534587,1.735029663,13.3134607,14.25410691,-1070.737075,-1070.443452,-1070.689554,7.989892902,-1.293112939,4.641502921,3.348389981,1.207767792,0.827973727,36.2
00007093_LB-C,Fc1ccc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc1,56.56855774,-65.0814209,-0.29479,0.03797,-8.021648606,1.033216858,-3.494215874,9.054865464,0.674198011,1.48324377,14.10174204,3.28033427,1.586207345,1.729632285,13.30013346,14.24870953,-995.522917,-995.231554,-995.489598,7.928395138,-0.906656637,4.417525887,3.510869251,1.395147783,0.716769945,45.9
00007094_LB-C,Fc1ccc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc1,61.49202347,-92.23917389,-0.2966,0.03226,-8.07090124,0.877839764,-3.596530738,8.948741004,0.722729228,1.383644056,13.77519038,3.231081636,1.55522477,1.700473292,13.26915088,14.21955054,-956.205007,-955.911808,-956.175111,7.978355269,-0.813512014,4.395933642,3.582421627,1.459729123,0.685058607,31.5
00007095_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-94.72753906,-122.1164551,-0.30466,0.02359,-8.290225124,0.641916926,-3.824154099,8.93214205,0.81862528,1.221560126,13.24377544,3.011757752,1.729546814,1.828671839,13.44347293,14.34774908,-1627.037087,-1626.737574,-1627.018888,8.150168048,-0.495220269,4.322694158,3.82747389,1.694493739,0.590146766,34.8
00007096_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-61.51946259,-99.72479248,-0.30426,0.02975,-8.279340564,0.80953915,-3.734900707,9.088879714,0.767392887,1.303113459,13.51115951,3.022642312,1.729646307,1.828242826,13.44357242,14.34732007,-1527.781792,-1527.48267,-1527.755001,8.139528391,-0.729020617,4.434274504,3.705253887,1.548044258,0.645976363,47.3
00007097_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc1,10.22221088,130.3471527,-0.30598,0.02978,-8.326144172,0.810355492,-3.75789434,9.136499664,0.772821671,1.293959574,13.48114721,2.975838704,1.673087629,1.779345398,13.38701374,14.29842264,-1261.056253,-1260.754207,-1261.016895,8.219094524,-1.070986281,4.645040403,3.574054122,1.375000189,0.727272627,42.5
00007098_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc1,14.6573019,-54.1404953,-0.30603,0.03095,-8.327504742,0.84219283,-3.742655956,9.169697572,0.763791472,1.309257876,13.53130484,2.974478134,1.652912853,1.764177429,13.36683897,14.28325467,-1371.947085,-1371.644508,-1371.921695,8.233543778,-0.690897446,4.462220612,3.771323166,1.593699601,0.627470823,36.2
00007099_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc1,7.647287369,-47.5553894,-0.30587,0.02811,-8.323150918,0.764912454,-3.779119232,9.088063372,0.785741779,1.272682739,13.41138811,2.978831958,1.644663545,1.75748673,13.35858966,14.27656398,-1296.735391,-1296.43333,-1296.712185,8.219502695,-0.631467748,4.425485222,3.794017474,1.626326591,0.614882648,30.9
00007100_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc1,23.79080582,-64.06452179,-0.3064,0.02849,-8.33757296,0.775252786,-3.781160087,9.112825746,0.784453253,1.274773221,13.41824205,2.964409916,1.612933773,1.732971552,13.32685989,14.2520488,-1257.41554,-1257.113026,-1257.392294,8.23182946,-0.632556204,4.432192832,3.799636628,1.628678969,0.613994544,35.4
00007101_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-125.213028,-17.51541138,-0.29717,0.02964,-8.086411738,0.806545896,-3.639932921,8.892957634,0.744921556,1.342423229,13.64004211,3.215571138,1.801354604,1.899056014,13.51528072,14.41813326,-1560.303615,-1560.012998,-1560.279896,7.908095434,-0.645427197,4.276761315,3.631334119,1.541655766,0.648653235,34.6
00007102_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-139.0686493,-26.34531403,-0.29544,0.03561,-8.039336016,0.968997954,-3.535169031,9.00833397,0.69365879,1.441630979,13.96530866,3.26264686,1.803492886,1.900360218,13.517419,14.41943746,-1461.046484,-1460.757833,-1461.015052,7.854597821,-0.855308725,4.354953273,3.499644548,1.406158826,0.711157219,46.8
00007103_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc1,-34.35008621,72.45175171,-0.29768,0.0344,-8.100289552,0.93607216,-3.582108696,9.036361712,0.709992756,1.408465075,13.85656958,3.201693324,1.753893903,1.857973084,13.46782002,14.37705033,-1194.320413,-1194.028287,-1194.290743,7.949157436,-0.807362238,4.378259837,3.570897599,1.456207505,0.686715318,42.1
00007104_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc1,-42.67949295,-78.62923431,-0.30217,0.03373,-8.222468738,0.917840522,-3.652314108,9.14030926,0.729701696,1.370423017,13.73184335,3.079514138,1.739476729,1.838280971,13.45340284,14.35735822,-1305.218106,-1304.921215,-1305.191452,8.078819757,-0.725292656,4.402056206,3.676763551,1.53548587,0.651259656,31
00007105_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc1,-48.32071686,-82.42150879,-0.29798,0.03446,-8.108452972,0.937704844,-3.585374064,9.046157816,0.710517517,1.407424836,13.85315901,3.193529904,1.730328179,1.840568207,13.44425429,14.35964545,-1230.001405,-1229.708757,-1229.971715,7.963361787,-0.807906466,4.385634127,3.577727661,1.459325475,0.685248094,30.7
00007106_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc1,-34.69963455,-101.4317398,-0.29836,0.03688,-8.118793304,1.003556432,-3.557618436,9.122349736,0.693716493,1.441511064,13.9649155,3.183189572,1.704531265,1.819115855,13.41845738,14.3381931,-1190.679437,-1190.386705,-1190.648299,7.965647545,-0.847308573,4.406478059,3.559169486,1.43739368,0.695703629,35.2
00007107_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-37.68121338,-126.6027679,-0.30467,0.01666,-8.290497238,0.453341924,-3.918577657,8.743839162,0.878061145,1.138872851,12.97267359,3.011485638,1.705745271,1.808956304,13.41967139,14.32803355,-1749.533281,-1749.233952,-1749.523972,8.145161151,-0.253310923,4.199236037,3.945925114,1.853947345,0.539389645,39.9
00007108_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-46.14461899,-117.1374512,-0.30347,0.02641,-8.257843558,0.718653074,-3.769595242,8.976496632,0.791503015,1.263419067,13.38101586,3.044139318,1.70507805,1.811101273,13.41900417,14.33017852,-1650.282715,-1649.984336,-1650.261741,8.119310321,-0.570731904,4.345021112,3.774289209,1.639262349,0.610030481,46.3
00007109_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)cc1,-4.256616116,138.8264923,-0.30432,0.01995,-8.280973248,0.54286743,-3.869052909,8.823840678,0.848245733,1.178903661,13.10392023,3.021009628,1.640864567,1.761115169,13.35479068,14.28019241,-1383.562305,-1383.262126,-1383.547669,8.168290841,-0.39826605,4.283278445,3.885012395,1.761888878,0.567572684,34.9
00007110_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc1,47.01273346,-43.71139908,-0.30796,0.02028,-8.380022744,0.551847192,-3.914087776,8.931869936,0.857607826,1.166034135,13.06172568,2.921960132,1.623228256,1.734722293,13.33715437,14.25379954,-1494.451822,-1494.146924,-1494.436883,8.296701437,-0.406511105,4.351606271,3.945095166,1.788279419,0.559196728,33.7
00007111_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc1,32.38383484,-56.03781128,-0.30509,0.02426,-8.301926026,0.660148564,-3.820888731,8.96207459,0.814498393,1.227749507,13.2640682,3.00005685,1.611048232,1.735299502,13.32497435,14.25437675,-1419.236583,-1418.935545,-1419.217455,8.191665433,-0.520499659,4.356082546,3.835582887,1.68863835,0.592193112,31
00007112_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc1,51.41031265,-79.96309662,-0.30556,0.0182,-8.314715384,0.49524748,-3.909733952,8.809962864,0.867541658,1.1526824,13.01795014,2.987267492,1.577186987,1.710257629,13.2911131,14.22933487,-1379.917856,-1379.616467,-1379.905264,8.201216635,-0.342645949,4.271931292,3.929285343,1.807061286,0.553384663,35.7
00007113_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-34.7191658,-127.1752243,-0.30474,0.02602,-8.292402036,0.708040628,-3.792180704,9.000442664,0.798884845,1.251744861,13.34274034,3.00958084,1.704206776,1.809442667,13.41813289,14.32851991,-1389.180345,-1388.880143,-1389.158643,8.168916703,-0.590541803,4.379729253,3.78918745,1.639135744,0.6100776,46.6
00007114_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-45.63606644,-119.1034012,-0.3041,0.0284,-8.27498674,0.77280376,-3.75109149,9.0477905,0.777575883,1.286048118,13.45520838,3.026996136,1.706030716,1.810488844,13.41995683,14.32956609,-1289.925007,-1289.625418,-1289.900885,8.152236115,-0.656393391,4.404314753,3.747921362,1.594676507,0.627086431,46.6
00007115_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)cc1,-1.881093383,137.4881744,-0.30555,0.0276,-8.31444327,0.75103464,-3.781704315,9.06547791,0.788777363,1.267784861,13.39532973,2.987539606,1.64322033,1.759222364,13.35714645,14.27829961,-1023.200485,-1022.898516,-1023.178257,8.216999247,-0.604854999,4.410927123,3.806072124,1.642079387,0.608983955,37.3
00007116_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)cc1,44.47816849,-45.12987518,-0.30433,0.0279,-8.281245362,0.75919806,-3.761023651,9.040443422,0.782334353,1.278225859,13.42956201,3.020737514,1.621831912,1.740838582,13.33575803,14.25991583,-1134.090338,-1133.788497,-1134.067393,8.213516187,-0.624365573,4.41894088,3.794575307,1.629214121,0.613792863,44.2
00007117_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)cc1,31.37394714,-55.15627289,-0.30645,0.02677,-8.33893353,0.728449178,-3.805242176,9.067382708,0.798459075,1.252412342,13.34492877,2.963049346,1.612454695,1.734425811,13.32638081,14.25350306,-1058.881164,-1058.578125,-1058.85948,8.246115445,-0.590051998,4.418083721,3.828031724,1.658391715,0.602993847,32.6
00007118_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)cc1,48.79218292,-80.61927032,-0.30657,0.02627,-8.342198898,0.714843478,-3.81367771,9.057042376,0.802918716,1.245456084,13.3221217,2.959783978,1.5790775,1.709352395,13.29300361,14.22842964,-1019.560356,-1019.257273,-1019.539204,8.247312746,-0.575575533,4.411444139,3.835868607,1.667695147,0.599629975,35.5
00007119_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-124.0741119,-43.36933136,-0.29717,0.03204,-8.086411738,0.871853256,-3.607279241,8.958264994,0.726282574,1.37687456,13.75299564,3.215571138,1.78205215,1.881979892,13.49597826,14.40105714,-1520.983267,-1520.692736,-1520.957605,7.905755253,-0.698298947,4.3020271,3.603728153,1.509388051,0.662520151,49.7
00007120_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-128.5337982,-35.53384781,-0.29888,0.03309,-8.132943232,0.900425226,-3.616259003,9.033368458,0.723834594,1.381531096,13.76826275,3.169039644,1.783659486,1.879452057,13.4975856,14.3985293,-1421.734832,-1421.442696,-1421.708666,7.94942955,-0.712013492,4.330721521,3.618708029,1.511878302,0.661428899,31.9
00007121_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc1,-26.859972,67.28845215,-0.29775,0.03759,-8.10219435,1.022876526,-3.539658912,9.125070876,0.686525364,1.456610421,14.01442087,3.199788526,1.729959206,1.840932994,13.44388532,14.36001024,-1155.009406,-1154.717213,-1154.978709,7.9509806,-0.835308346,4.393144473,3.557836127,1.440676261,0.694118469,40
00007122_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc1,-26.10752869,-101.1517868,-0.29741,0.03663,-8.092942474,0.996753582,-3.548094446,9.089696056,0.692485982,1.444072553,13.9733137,3.209040402,1.713353392,1.825887847,13.42727951,14.34496509,-1265.893555,-1265.600913,-1265.862801,7.963198519,-0.836859396,4.400028957,3.563169562,1.442737928,0.693126576,43.5
00007123_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc1,-33.54685593,-102.8579483,-0.29853,0.03486,-8.123419242,0.948589404,-3.587414919,9.072008646,0.709299688,1.409841309,13.86108176,3.178563634,1.705760436,1.820102113,13.41968655,14.33917936,-1190.682054,-1190.388905,-1190.65301,7.976994699,-0.790327902,4.3836613,3.593333398,1.472746641,0.679003416,30.8
00007124_LB-C,Fc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc1,-18.79471016,-108.8745117,-0.29976,0.03274,-8.156889264,0.890901236,-3.632994014,9.0477905,0.729385009,1.371018033,13.73379419,3.145093612,1.678637056,1.796825495,13.39256317,14.31590274,-1151.362382,-1151.068112,-1151.33506,8.007498678,-0.743469871,4.375484274,3.632014404,1.507436412,0.663377899,31.3
00007125_LB-C,Fc1ccc(N2[C]N3C=CC=CC3=N2)cc1,55.66212082,-132.7740479,-0.30114,-0.00737,-8.194440996,-0.200548018,-4.197494507,7.993892978,1.102026271,0.907419384,12.21382088,3.10754188,1.455676884,1.602446104,13.169603,14.12152335,-726.142949,-725.84349,-726.152089,8.148698633,0.248712196,3.949993218,4.198705414,2.231538914,0.448121247,30.2
00007126_LB-C,Fc1ccc(N2[C]N3CCCC3=N2)cc1,99.00936127,-119.8422699,-0.29823,0.03853,-8.115255822,1.048455242,-3.53340029,9.163711064,0.68121515,1.467965004,14.05164846,3.186727054,1.443366456,1.636317282,13.15729257,14.15539453,-689.260162,-688.963831,-689.213515,8.063581373,-1.269330176,4.666455775,3.397125599,1.236533988,0.808712102,29.3
00007127_LB-C,Fc1ccc(N2[C]N3CCOC3=N2)cc1,71.53372955,-152.1605072,-0.29672,0.03775,-8.074166608,1.02723035,-3.523468129,9.101396958,0.682028688,1.466213984,14.04590749,3.227816268,1.40997776,1.604654032,13.12390388,14.12373128,-725.153063,-724.857486,-725.118527,8.043063978,-0.93977291,4.491418444,3.551645534,1.404254152,0.712121804,29
00007128_LB-C,Fc1ccc(N2[C]N3CCOCC3=N2)cc1,102.2806702,-114.3514023,-0.30357,0.03496,-8.260564698,0.951310544,-3.654627077,9.211875242,0.724950063,1.379405357,13.76129321,3.041418178,1.461467028,1.630378163,13.17539314,14.14945541,-764.47869,-764.176953,-764.436204,8.210686202,-1.15610354,4.683394871,3.527291331,1.328286902,0.752849402,30.2
00007129_LB-C,Fc1ccc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)cc1,107.8828049,-76.66213226,-0.30673,0.02932,-8.346552722,0.797838248,-3.774357237,9.14439097,0.778935011,1.283804151,13.44785123,2.955430154,1.493367675,1.64340081,13.20729379,14.16247806,-1026.363946,-1026.059344,-1026.323487,8.288646863,-1.100946033,4.694796448,3.593850415,1.375540021,0.726987209,29.3
00007130_LB-C,Fc1ccc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc1,55.07645035,-21.76117897,-0.29794,0.03916,-8.107364516,1.065598424,-3.520883046,9.17296294,0.675715006,1.479913855,14.09082445,3.19461836,1.608876266,1.748772573,13.32280238,14.26784982,-959.62786,-959.333825,-959.593711,8.001103999,-0.929242099,4.465173049,3.53593095,1.400036185,0.714267253,29.1
00007131_LB-C,Fc1ccc(N2[C]N3CC[C@@H](Cl)C3=N2)cc1,99.79640961,-123.4811478,-0.30561,0.02441,-8.316075954,0.664230274,-3.82592284,8.980306228,0.814988109,1.227011768,13.26164942,2.985906922,1.444918851,1.615510013,13.15884497,14.13458726,-1148.864644,-1148.561373,-1148.843269,8.252428489,-0.581643675,4.417036082,3.835392407,1.665170336,0.600539163,29.3
00007132_LB-C,Fc1ccc(N2[C]N3CC[C@@H](F)C3=N2)cc1,98.20667267,-123.3096008,-0.30675,0.02595,-8.34709695,0.70613583,-3.82048056,9.05323278,0.806124843,1.240502645,13.30588115,2.954885926,1.446943076,1.614821193,13.16086919,14.13389844,-788.509066,-788.204019,-788.48595,8.300755936,-0.629018722,4.464887329,3.835868607,1.647733401,0.606894295,29.3
00007133_LB-C,Fc1ccc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc1,54.85520935,-74.2071228,-0.29867,0.03663,-8.127228838,0.996753582,-3.565237628,9.12398242,0.696566409,1.435613298,13.94557885,3.174754038,1.577064016,1.724485781,13.29099013,14.24356303,-920.31007,-920.015167,-920.278289,8.024723494,-0.864805503,4.444764499,3.579958995,1.44170815,0.69362166,29.3
00007134_LB-C,Fc1ccc(N2[C]OC(C(F)(F)F)=N2)cc1,31.14076424,-164.8770447,-0.33342,0.00649,-9.072824988,0.176601986,-4.448111501,9.249426974,1.069563335,0.934960995,12.30411992,2.229157888,1.387720816,1.480482793,13.10164693,13.99956004,-929.465406,-929.130822,-929.458646,9.104499058,-0.183949064,4.644224061,4.460274997,2.141805906,0.466895715,27.5
00007135_LB-C,Fc1ccc(N2[C]OC(Cc3ccccc3)=N2)cc1,65.22570801,-106.5005951,-0.31607,0.02642,-8.600707198,0.718925188,-3.940891005,9.319632386,0.833220736,1.200162162,13.17361921,2.701275678,1.524451753,1.631946893,13.23837787,14.15102414,-862.748642,-862.433747,-862.725314,8.568733803,-0.634787539,4.601760671,3.966973132,1.709875519,0.584837896,27.6
00007136_LB-C,Fc1ccc(N2[C]OC(Cl)=N2)cc1,42.6185379,-183.7553558,-0.32514,0.0155,-8.847514596,0.4217767,-4.212868948,9.269291296,0.957369027,1.044529301,12.663355,2.45446828,1.313826671,1.452285005,13.02775279,13.97136225,-1051.976898,-1051.650938,-1051.951282,8.869827944,-0.697047222,4.783437583,4.086390361,1.745458772,0.572915279,27.6
00007137_LB-C,Fc1ccc(N2[C]OC(c3ccccc3)=N2)cc1,66.22525787,-121.9196396,-0.31026,-0.0052,-8.442608964,-0.14149928,-4.292054122,8.301109684,1.109594337,0.901230267,12.19352898,2.859373912,1.49722793,1.595868851,13.21115404,14.1149461,-823.434641,-823.126366,-823.443999,8.388594335,0.254644281,4.066975027,4.321619308,2.296103777,0.435520384,27.7
00007138_LB-C,Fc1ccc(N2[C]OC=N2)cc1,45.74297714,-183.6793518,-0.3228,0.02089,-8.78383992,0.568446146,-4.107696887,9.352286066,0.902088195,1.10853906,12.87322,2.518142956,1.320559385,1.469334586,13.0344855,13.98841183,-592.373051,-592.048154,-592.352277,8.840902226,-0.565289624,4.703095925,4.137806301,1.820230893,0.549380853,27.6
00007139_LB-C,Fc1ccc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)cc1,15.4988575,-147.3990479,-0.33732,-0.00502,-9.178949448,-0.136601228,-4.657775338,9.04234822,1.199625947,0.833593173,11.97177127,2.123033428,1.456399202,1.975905613,13.17032532,14.49498286,-1573.503169,-1573.170905,-1573.511073,9.04136861,0.215078906,4.413144852,4.628223758,2.426892371,0.412049587,28.6
00007140_LB-C,Fc1ccc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc1,-43.06552887,-48.16003799,-0.30504,0.02806,-8.300565456,0.763551884,-3.768506786,9.06411734,0.783399137,1.276488514,13.42386588,3.00141742,1.670391802,2.870028786,13.38431792,15.38910603,-1440.058157,-1439.766108,-1440.023939,7.947062159,-0.931119685,4.439090922,3.507971237,1.386079088,0.721459553,28.5
00007141_LB-C,Fc1ccc(N2[C]SC(Cl)=C2Cl)cc1,43.54093933,-170.1453857,-0.32446,0.01938,-8.829010844,0.527356932,-4.150826956,9.356367776,0.920729327,1.086095523,12.7996357,2.472972032,1.339149901,1.477060326,13.05307602,13.99613757,-1818.52258,-1818.193017,-1818.506258,8.967870618,-0.444144471,4.706007545,4.261863074,1.929818077,0.518183559,28.6
00007142_LB-C,Fc1ccc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc1,-23.51712608,-71.2540741,-0.29849,0.00908,-8.122330786,0.247079512,-3.937625637,8.369410298,0.926283639,1.079582924,12.77828324,3.17965209,1.61594736,1.754352189,13.32987347,14.27342943,-1361.426788,-1361.137283,-1361.425259,7.877836357,-0.041606231,3.959721294,3.918115063,1.938473002,0.515869965,29
00007143_LB-C,Fc1ccc(N2[C]SC=C2)cc1,49.38761902,-169.5763092,-0.31543,0.02701,-8.583291902,0.734979914,-3.924155994,9.318271816,0.826279839,1.210243737,13.20667307,2.718690974,1.332328632,2.598456248,13.04625475,15.11753349,-899.316889,-899.006294,-899.291961,8.451724783,-0.678325779,4.565025281,3.886699502,1.654583719,0.604381627,29.4
00007144_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)C(C(F)(F)F)=C1C(F)(F)F,24.41511345,-108.5242462,-0.33648,0.01367,-9.156091872,0.371979838,-4.392056017,9.52807171,1.012280168,0.987868805,12.47758561,2.145891004,1.584126254,1.630225123,13.29805237,14.14930237,-1759.468493,-1759.121576,-1759.458392,9.440097254,-0.274862351,4.857479803,4.582617451,2.161654146,0.462608693,34
00007145_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)C(C(F)(F)F)=N1,34.66914749,-118.3650665,-0.33758,0.01875,-9.186024412,0.51021375,-4.337905331,9.696238162,0.970346558,1.03055964,12.61755351,2.115958464,1.536128957,2.164091703,13.25005507,14.68316895,-1438.407524,-1438.075647,-1438.387746,9.030837798,-0.538187069,4.784512433,4.246325364,1.884338201,0.530690297,31.8
00007146_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)C(Cc2ccccc2)=C1Cc1ccccc1,-108.6166992,-49.11874008,-0.29913,0.0354,-8.139746082,0.96328356,-3.588231261,9.103029642,0.707204309,1.414018533,13.87477737,3.162236794,1.759146557,1.886698975,13.47307267,14.40577622,-1626.031618,-1625.746122,-1626.001485,7.768745854,-0.819961116,4.294353485,3.474392369,1.405497053,0.711492065,33.2
00007147_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)C(Cc2ccccc2)=N1,-21.57946968,-74.36186218,-0.31829,0.02613,-8.661116506,0.711033882,-3.975041312,9.372150388,0.842973746,1.186276566,13.12809333,2.64086637,1.642730712,2.623799784,13.35665683,15.14287703,-1371.691588,-1371.381884,-1371.654479,8.427479426,-1.009787843,4.718633634,3.708845792,1.4575763,0.686070431,32.3
00007148_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)C(Cl)=C1Cl,35.51921082,-121.370842,-0.31295,0.02424,-8.51580763,0.659604336,-3.928101647,9.175411966,0.840833229,1.18929648,13.13799454,2.786175246,1.500369563,1.653203292,13.21429568,14.17228054,-2004.487192,-2004.180046,-2004.462353,8.357872664,-0.675903965,4.516888315,3.84098435,1.633111088,0.612328217,32.8
00007149_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)C(Cl)=N1,34.12184906,-123.0837479,-0.32957,0.02089,-8.968061098,0.568446146,-4.199807476,9.536507244,0.924782123,1.081335782,12.78403022,2.333921778,1.496933062,1.574835024,13.21085918,14.09391227,-1560.916775,-1560.574988,-1560.897247,9.300502772,-0.531384219,4.915943495,4.384559276,1.955307263,0.511428571,32
00007150_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)C(c2ccccc2)=C1c1ccccc1,-28.37543488,-135.8323364,-0.28571,0.01904,-7.774569094,0.518105056,-3.628232019,8.29267415,0.79371668,1.259895408,13.36946305,3.527413782,1.715009723,1.865516419,13.42893584,14.38459367,-1547.393938,-1547.121197,-1547.383458,7.421664447,-0.285175472,3.85341996,3.568244488,1.652086829,0.605295062,34.3
00007151_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)C(c2ccccc2)=N1,33.49438477,-99.87244415,-0.31555,0.01603,-8.58655727,0.436198742,-4.075179264,9.022756012,0.92028899,1.086615195,12.80133952,2.715425606,1.616112219,2.491899312,13.33003833,15.01097656,-1332.370312,-1332.061748,-1332.360523,8.39645843,-0.266372395,4.331415412,4.065043017,1.907525966,0.52423926,33.3
00007152_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)C=C1,41.0152092,-116.1420975,-0.31077,0.03255,-8.456486778,0.88573107,-3.785377854,9.342217848,0.766899559,1.303951721,13.51390786,2.845496098,1.498569985,1.619443562,13.2124961,14.13852081,-1085.276459,-1084.940839,-1085.242529,9.132690068,-0.923282802,5.027986435,4.104703633,1.675481043,0.596843518,35.4
00007153_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)CC1,55.14955902,-106.5763397,-0.30231,0.03496,-8.226278334,0.951310544,-3.637483895,9.177588878,0.720847777,1.387255439,13.78703081,3.075704542,1.524425272,1.696313447,13.23835139,14.21539069,-1086.489953,-1086.193963,-1086.455095,8.054302286,-0.948534981,4.501418634,3.552883652,1.402111565,0.713210008,37.3
00007154_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)N=C1,34.44969177,-123.3056641,-0.32471,0.02266,-8.835813694,0.616610324,-4.109601685,9.452424018,0.893359522,1.11937017,12.90873131,2.466169182,1.495058627,2.457491151,13.20898474,14.9765684,-1101.311186,-1100.991281,-1101.289778,8.705062917,-0.582541651,4.643802284,4.061260633,1.775897952,0.563095418,33.3
00007155_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)N=N1,33.52630997,-125.3664474,-0.34361,0.01676,-9.350109154,0.456063064,-4.447023045,9.806172218,1.00834523,0.991723836,12.49022487,1.951873722,1.486437788,1.592602251,13.2003639,14.1116795,-1117.321542,-1116.972799,-1117.304161,9.48978527,-0.472961343,4.981373307,4.508411963,2.040178198,0.490153263,31.8
00007156_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)[C@@H](C(F)(F)F)[C@@H]1C(F)(F)F,21.71795273,-102.2766037,-0.3218,0.02597,-8.75662852,0.706680058,-4.024974231,9.463308578,0.85595949,1.168279588,13.06908771,2.545354356,1.602256369,1.749458313,13.31618248,14.26853556,-1760.699321,-1760.384646,-1760.674725,8.562747295,-0.669291594,4.616019445,3.94672785,1.687239505,0.592684084,37.5
00007157_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)[C@@H](Cc2ccccc2)[C@@H]1Cc1ccccc1,-112.8841248,-30.73308182,-0.29566,0.03517,-8.045322524,0.957024938,-3.544148793,9.002347462,0.697650847,1.433381761,13.93826244,3.256660352,1.774853717,1.907648113,13.48877983,14.42672536,-1627.240663,-1626.956441,-1627.202514,7.734078531,-1.038087699,4.386083115,3.347995416,1.27779992,0.782595134,37.4
00007158_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)[C@@H](Cl)[C@@H]1Cl,41.1543045,-117.0736465,-0.32303,0.02403,-8.790098542,0.653889942,-4.0681043,9.443988484,0.87619085,1.141303861,12.980644,2.511884334,1.537345745,2.154931953,13.25127186,14.6740092,-2005.713314,-2005.398177,-2005.695719,8.575318962,-0.478784583,4.527051772,4.048267189,1.810059622,0.552467989,37.2
00007159_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)[C@@H](F)[C@@H]1F,35.75157547,-111.6139221,-0.32262,0.02671,-8.778941868,0.726816494,-4.026062687,9.505758362,0.85259798,1.172885725,13.08418958,2.523041008,1.532075725,1.643075893,13.24600184,14.16215314,-1285.006278,-1284.679213,-1284.980701,8.899896541,-0.695985978,4.797941259,4.101955282,1.75346427,0.570299616,36.5
00007160_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)[C@@H](c2ccccc2)[C@@H]1c1ccccc1,-73.34404755,-104.8124695,-0.29405,0.03291,-8.00151217,0.895527174,-3.552992498,8.897039344,0.709435757,1.409570901,13.86019519,3.300470706,1.72728125,2.698041887,13.44120736,15.21711913,-1548.60224,-1548.319738,-1548.573044,7.687274923,-0.794464034,4.240869479,3.446405444,1.400386235,0.71408871,37.1
00007161_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)[C@@H]2CCCC[C@H]21,5.835582733,14.55857277,-0.29666,0.03838,-8.072533924,1.044373532,-3.514080196,9.116907456,0.67724498,1.47657056,14.07986298,3.229448952,1.635056561,1.967206748,13.34898268,14.48628399,-1242.55308,-1242.250305,-1242.514453,8.238931635,-1.051094748,4.645013191,3.593918444,1.390335102,0.719251063,34.9
00007162_LB-C,Fc1cccc(F)c1N1[C]N(c2c(F)cccc2F)c2ccccc21,33.3937912,-100.8035889,-0.31298,0.03031,-8.516623972,0.824777534,-3.845923219,9.341401506,0.791697338,1.263108959,13.37999913,2.785358904,1.580500161,2.886140202,13.29442628,15.40521745,-1238.928475,-1238.626589,-1238.899523,8.2147407,-0.787824453,4.501282577,3.713458124,1.531760226,0.652843691,34.5
00007163_LB-C,Fc1cccc(F)c1N1[C]N2C(=C1)CO[C@H]1Cc3ccccc3[C@H]12,-6.360078335,-73.05530548,-0.30556,0.03261,-8.314715384,0.887363754,-3.713675815,9.202079138,0.749362609,1.334467437,13.61395793,2.987267492,1.60868187,2.956367634,13.32260799,15.47544488,-1116.851639,-1116.556426,-1116.82178,8.033159028,-0.812505193,4.42283211,3.610326918,1.473542306,0.678636776,36.8
00007164_LB-C,Fc1cccc(F)c1N1[C]N2C(=C1C(F)(F)F)CO[C@H]1Cc3ccccc3[C@H]12,-10.944561,-83.75739288,-0.31985,0.03038,-8.70356629,0.826682332,-3.938441979,9.530248622,0.813794363,1.228811657,13.2675506,2.598416586,1.642645543,1.766164998,13.35657166,14.28524224,-1453.954854,-1453.63308,-1453.927308,8.755921024,-0.749565224,4.752743124,4.0031779,1.6859141,0.59315003,35.1
00007165_LB-C,Fc1cccc(F)c1N1[C]N2C(=C1Cc1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-73.3653183,-97.82344055,-0.29652,0.03166,-8.068724328,0.861512924,-3.603605702,8.930237252,0.727078894,1.375366563,13.74805146,3.233258548,1.728584323,1.892520743,13.44251044,14.41159799,-1387.226403,-1386.942799,-1387.199286,7.717261886,-0.737891534,4.22757671,3.489685176,1.440293514,0.694302925,35.9
00007166_LB-C,Fc1cccc(F)c1N1[C]N2C(=C1Cl)CO[C@H]1Cc3ccccc3[C@H]12,-4.816394806,-74.33683014,-0.30589,0.03048,-8.323695146,0.829403472,-3.747145837,9.153098618,0.767013582,1.303757877,13.51327232,2.97828773,1.609336087,1.762501716,13.3232622,14.28157896,-1576.458581,-1576.160544,-1576.43118,8.110004022,-0.745619571,4.427811797,3.682192225,1.53106548,0.65313993,35.6
00007167_LB-C,Fc1cccc(F)c1N1[C]N2C(=C1c1ccccc1)CO[C@H]1Cc3ccccc3[C@H]12,-33.26934433,-145.9152832,-0.28919,0.02718,-7.869264766,0.739605852,-3.564829457,8.608870618,0.738076434,1.354873227,13.68086118,3.43271811,1.70328063,1.8656147,13.41720674,14.38469195,-1347.91063,-1347.632834,-1347.889949,7.559218074,-0.562758963,4.060988519,3.498229555,1.506727976,0.663689807,36.5
00007168_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)CC[C@H]2C(F)(c1ccccc1)c1ccccc1,-84.67222595,-129.5842285,-0.31056,0.03335,-8.450772384,0.90750019,-3.771636097,9.358272574,0.760035505,1.315728006,13.55251807,2.851210492,1.703859762,1.776328177,13.41778588,14.29540542,-1389.176241,-1388.848937,-1389.148018,8.906400066,-0.767987342,4.837193704,4.069206362,1.711575081,0.584257162,33.3
00007170_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)CC[C@H]2C1CCCCC1,-1.542924523,135.504837,-0.30939,0.03699,-8.418935046,1.006549686,-3.70619268,9.425484732,0.728655585,1.372390497,13.73829401,2.88304783,1.638188286,2.798481958,13.3521144,15.3175592,-1023.192862,-1022.891136,-1023.158074,8.210386876,-0.946630183,4.57850853,3.631878347,1.440484411,0.694210914,38.7
00007171_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)CC[C@H]2COc1ccccc1,44.41088867,-45.17115784,-0.29901,0.03666,-8.136480714,0.997569924,-3.569455395,9.134050638,0.697445872,1.433803024,13.93964361,3.165502162,1.61636779,1.798867517,13.33029391,14.31794476,-1134.086032,-1133.78871,-1134.051566,8.090547871,-0.937868112,4.514207992,3.576339879,1.416661234,0.70588506,42.1
00007172_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)CC[C@H]2Cc1ccccc1,28.83716965,-51.20479965,-0.30365,0.03605,-8.26274161,0.98097097,-3.64088532,9.24371258,0.717030403,1.394641002,13.81124542,3.039241266,1.606489843,2.332474242,13.32041596,14.85155149,-1058.872494,-1058.575785,-1058.838999,8.073867283,-0.911445843,4.492656563,3.58121072,1.427337038,0.700605375,43.7
00007173_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)CC[C@H]2c1ccccc1,48.1113205,-80.58138275,-0.31181,0.03538,-8.484786634,0.962739332,-3.761023651,9.447525966,0.748624505,1.33578315,13.61827168,2.817196242,1.57461895,1.679944542,13.28854506,14.19902179,-1019.554312,-1019.224796,-1019.521165,8.966591682,-0.901976276,4.934283979,4.032307703,1.647605355,0.60694146,34.2
00007174_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)COC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-51.50642395,-134.7769623,-0.30915,0.03434,-8.41240431,0.934439476,-3.738982417,9.346843786,0.747845467,1.337174649,13.6228339,2.889578566,1.713594364,2.625962484,13.42752048,15.14503973,-1464.384892,-1464.085328,-1464.355649,8.15155583,-0.79574297,4.4736494,3.67790643,1.511852461,0.661440204,42.4
00007175_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)COC[C@@H]2C(c1ccccc1)c1ccccc1,-49.28581619,-132.7726898,-0.30938,0.03172,-8.418662932,0.863145608,-3.777758662,9.28180854,0.768786624,1.300751039,13.50341398,2.883319944,1.713123723,1.799619057,13.42704984,14.3186963,-1365.139685,-1364.835994,-1365.111155,8.263857277,-0.776341242,4.52009926,3.743758018,1.550377911,0.64500403,31.9
00007176_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)COC[C@@H]2C1CCCCC1,0.115659148,148.2636261,-0.31458,0.03387,-8.560162212,0.921650118,-3.819256047,9.48181233,0.769194551,1.300061212,13.50115228,2.741820664,1.649867461,1.730646884,13.36379358,14.24972413,-1098.41524,-1098.082156,-1098.383555,9.063681958,-0.862193209,4.962937583,4.100744374,1.694168438,0.590260081,35.7
00007177_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)COC[C@@H]2COc1ccccc1,39.86776352,-44.21831512,-0.30543,0.0331,-8.311177902,0.90069734,-3.705240281,9.211875242,0.745168881,1.341977671,13.63858128,2.990804974,1.628837639,1.788173325,13.34276375,14.30725057,-1209.304714,-1209.000876,-1209.273839,8.267857353,-0.840151975,4.554004664,3.713852689,1.514348668,0.660349906,34
00007178_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)COC[C@@H]2Cc1ccccc1,43.72032928,-44.32249069,-0.31679,0.03274,-8.620299406,0.890901236,-3.864699085,9.511200642,0.785174216,1.273602698,13.41440433,2.68168347,1.620377188,1.706444534,13.3343033,14.22552178,-1134.092503,-1133.758537,-1134.062054,9.087682412,-0.828559919,4.958121166,4.129561247,1.719731681,0.58148606,33.7
00007180_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)CO[C@H]1Cc3ccccc3[C@H]12,4.894805431,-73.98374939,-0.31637,0.03309,-8.608870618,0.900425226,-3.854222696,9.509295844,0.781079527,1.280279365,13.43629472,2.693112258,1.598772173,2.595876288,13.31269829,15.11495353,-1132.885631,-1132.576577,-1132.854631,8.409792016,-0.8435534,4.626672708,3.783119308,1.546682962,0.646544912,37.3
00007182_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)OC[C@@H]2C(F)(c1ccccc1)c1ccccc1,-18.44491768,-121.3196716,-0.31704,0.02813,-8.627102256,0.765456682,-3.930822787,9.392558938,0.822532384,1.215757604,13.22475106,2.67488062,1.688747531,1.763627638,13.40267365,14.28270488,-1425.067571,-1424.746763,-1425.044785,8.729634811,-0.62003896,4.674836886,4.054797925,1.758498384,0.568667,33.3
00007183_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)OC[C@@H]2C(c1ccccc1)c1ccccc1,-15.20690918,-122.9357071,-0.31875,0.03258,-8.67363375,0.886547412,-3.893543169,9.560181162,0.792855185,1.261264376,13.3739514,2.628349126,1.687892409,1.748871808,13.40181852,14.26794905,-1325.819134,-1325.500693,-1325.78496,8.665225427,-0.929922384,4.797573906,3.867651522,1.558988834,0.641441413,30.9
00007184_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)OC[C@@H]2C1CCCCC1,-8.510271072,126.6551971,-0.31805,0.03509,-8.65458577,0.954848026,-3.849868872,9.609433796,0.771194778,1.296689278,13.49009692,2.647397106,1.619673561,2.585389739,13.33359968,15.10446699,-1059.089454,-1058.776614,-1059.056337,8.512814376,-0.901159934,4.706987155,3.805827221,1.538597872,0.649942404,29.7
00007185_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)OC[C@@H]2COc1ccccc1,66.94402313,-67.02657318,-0.31157,0.03139,-8.478255898,0.854165846,-3.812045026,9.332421744,0.778559289,1.284423696,13.44988249,2.823726978,1.598630261,1.75138087,13.31255638,14.27045812,-1169.980773,-1169.670132,-1169.951325,8.452976507,-0.801321307,4.627148907,3.8258276,1.581638836,0.632255593,28.9
00007186_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)OC[C@@H]2Cc1ccccc1,44.56003952,-76.6865387,-0.32033,0.0341,-8.716627762,0.92790874,-3.894359511,9.644536502,0.786250122,1.271859898,13.40869031,2.585355114,1.594248473,1.668980629,13.30817459,14.18805787,-1094.768265,-1094.446474,-1094.732548,8.756383617,-0.971909574,4.864146596,3.892237022,1.557262794,0.642152374,29
00007187_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)OC[C@@H]2c1ccccc1,53.3413353,-96.72370148,-0.3201,0.03361,-8.71036914,0.914575154,-3.897896993,9.624944294,0.78928254,1.26697342,13.39266931,2.591613736,1.555823469,1.640676968,13.26974958,14.15975421,-1055.447703,-1055.124175,-1055.411853,8.803649819,-0.97552869,4.889589255,3.914060565,1.566580474,0.638332991,29.7
00007188_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-96.34932709,-121.8382492,-0.32,0.02785,-8.707648,0.75783749,-3.974905255,9.46548549,0.834604406,1.198172443,13.16709564,2.594334876,1.731996973,1.822079126,13.44592309,14.34115637,-1726.280597,-1725.946872,-1726.253155,9.081124465,-0.746735239,4.913929852,4.167194613,1.766967729,0.565941292,33
00007189_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C(c1ccccc1)c1ccccc1,-61.71483231,-106.0863342,-0.3078,0.03161,-8.37566892,0.860152354,-3.757758283,9.235821274,0.764455423,1.308120749,13.52757661,2.926313956,1.728469933,2.022805024,13.44239605,14.54188227,-1627.024307,-1626.72591,-1626.992975,8.119800126,-0.852587585,4.486193855,3.63360627,1.47152519,0.679567028,52.9
00007190_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2C1CCCCC1,10.35370255,128.5213165,-0.32029,0.03034,-8.715539306,0.825593876,-3.944972715,9.541133182,0.815564012,1.226145324,13.25880866,2.58644357,1.670506798,1.74742561,13.38443291,14.26650286,-1360.299208,-1359.962469,-1360.271605,9.163139625,-0.751116274,4.957127949,4.206011675,1.784353197,0.560427163,41
00007191_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2COc1ccccc1,14.32942295,-56.38814545,-0.30698,0.031,-8.353355572,0.8435534,-3.754901086,9.196908972,0.766522872,1.304592512,13.51600879,2.948627304,1.649287233,1.809063091,13.36321335,14.32814034,-1471.195018,-1470.888892,-1471.16652,8.330117036,-0.775470477,4.552793757,3.77732328,1.566968758,0.638174817,32.4
00007192_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2Cc1ccccc1,5.490325928,-50.02034378,-0.32261,0.03061,-8.778669754,0.832940954,-3.9728644,9.611610708,0.82107214,1.21791978,13.23184006,2.523313122,1.641918625,1.718307422,13.35584474,14.23738467,-1395.979289,-1395.641097,-1395.951208,9.202677789,-0.764123323,4.983400556,4.219277233,1.786159889,0.559860294,31
00007193_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](C(F)(F)F)C[C@H]2c1ccccc1,22.81112289,-68.0133667,-0.32066,0.0302,-8.725607524,0.82178428,-3.951911622,9.547391804,0.817899055,1.222644768,13.24733159,2.576375352,1.610770966,1.699812304,13.32469708,14.21888955,-1356.658444,-1356.319628,-1356.630768,9.219657702,-0.753102706,4.986380204,4.233277498,1.796958679,0.556495823,33.9
00007194_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-125.016777,-17.88627625,-0.31036,0.03373,-8.445330104,0.917840522,-3.763744791,9.363170626,0.756462496,1.321942601,13.57289349,2.856652772,1.802778366,2.82096688,13.51670448,15.34004413,-1659.54703,-1659.247347,-1659.518512,8.154793986,-0.776014705,4.465404346,3.689389641,1.52411684,0.656117677,32.6
00007195_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-139.1314392,-28.78018379,-0.30124,0.03565,-8.197162136,0.97008641,-3.613537863,9.167248546,0.712190567,1.404118568,13.84231895,3.10482074,1.801634227,2.390496919,13.51556034,14.90957416,-1560.288957,-1559.998974,-1560.253566,7.890843406,-0.963038657,4.426941032,3.463902374,1.355181781,0.737908386,52.6
00007196_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2C1CCCCC1,-31.99431992,72.13106537,-0.31049,0.0359,-8.448867586,0.97688926,-3.735989163,9.425756846,0.740397575,1.350625709,13.66693509,2.85311529,1.752071264,1.82611192,13.46599738,14.34518917,-1293.56343,-1293.240423,-1293.530605,8.78947268,-0.893214205,4.841343442,3.948129237,1.609855266,0.621173854,33.8
00007197_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2COc1ccccc1,-39.98923492,-80.66091156,-0.29811,0.03619,-8.111990454,0.984780566,-3.563604944,9.09677102,0.698010325,1.432643564,13.93584216,3.189992422,1.737483956,1.88076767,13.45141007,14.39984492,-1404.455604,-1404.160057,-1404.417617,8.042247636,-1.033679452,4.537963544,3.504284092,1.353030592,0.739081589,41.5
00007198_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2Cc1ccccc1,-57.86072922,-91.2129364,-0.31392,0.03349,-8.542202688,0.911309786,-3.815446451,9.453512474,0.769958873,1.298770668,13.49692105,2.759780188,1.729722169,2.621867909,13.44364828,15.14094515,-1329.244856,-1328.940588,-1329.215497,8.279558255,-0.798899493,4.539228874,3.740329381,1.541017678,0.648921822,35
00007199_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cc1ccccc1)C[C@H]2c1ccccc1,-33.60191727,-106.5812759,-0.3141,0.03288,-8.54710074,0.894710832,-3.826194954,9.441811572,0.775262656,1.289885425,13.46778954,2.754882136,1.704710336,2.714965242,13.41863645,15.23404249,-1289.925802,-1289.62075,-1289.896569,8.300891993,-0.795470856,4.548181424,3.752710568,1.548183251,0.645918369,30.2
00007200_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-33.02996063,-125.9420319,-0.31199,0.03105,-8.489684686,0.84491397,-3.822385358,9.334598656,0.782606214,1.27778183,13.4281062,2.81229819,1.705561527,2.179159429,13.41948764,14.69823668,-1848.780993,-1848.479208,-1848.75514,8.211992349,-0.703496324,4.457744337,3.754248012,1.580886775,0.63255637,47.6
00007201_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C(c1ccccc1)c1ccccc1,-38.3375473,-119.1470108,-0.30776,0.02897,-8.374580464,0.788314258,-3.793133103,9.162894722,0.785115358,1.273698177,13.41471737,2.927402412,1.701342318,2.034754649,13.41526843,14.55383189,-1749.526686,-1749.228466,-1749.502031,8.114983708,-0.670897067,4.392940387,3.72204332,1.576803377,0.634194481,52.3
00007202_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2C1CCCCC1,-1.675222278,133.7990417,-0.3196,0.03105,-8.69676344,0.84491397,-3.925924735,9.54167741,0.807661188,1.238142943,13.29814454,2.605219436,1.640798994,2.559064486,13.35472511,15.07814173,-1482.799427,-1482.487892,-1482.770997,8.477303499,-0.773620102,4.6254618,3.851841698,1.603805751,0.623516906,34
00007203_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2COc1ccccc1,46.3134079,-48.49430847,-0.31072,0.02727,-8.455126208,0.742054878,-3.856535665,9.197181086,0.808555752,1.236773095,13.2936533,2.846856668,1.619843572,1.776310716,13.33376969,14.29538796,-1593.695344,-1593.385193,-1593.670511,8.439642921,-0.675740696,4.557691809,3.881951113,1.653199149,0.604887802,29.2
00007204_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2Cc1ccccc1,29.25424385,-57.572258,-0.32265,0.02996,-8.77975821,0.815253544,-3.982252333,9.595011754,0.826384274,1.210090791,13.20617162,2.522224666,1.610241675,2.500426387,13.32416779,15.01950363,-1518.479368,-1518.163572,-1518.452011,8.593251274,-0.74442227,4.668836772,3.924414502,1.649343288,0.606301919,29.4
00007205_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](Cl)C[C@H]2c1ccccc1,47.89744568,-83.19450378,-0.32295,0.02869,-8.78792163,0.780695066,-4.003613282,9.568616696,0.837577668,1.19391913,13.15315055,2.514061246,1.576759375,2.488647409,13.29068549,15.00772465,-1479.159648,-1478.843915,-1479.133027,8.591536956,-0.724394679,4.657965818,3.933571138,1.660916214,0.60207733,29.7
00007206_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-32.92298889,-126.2583694,-0.31188,0.03171,-8.486691432,0.862873494,-3.811908969,9.349564926,0.777076265,1.286874976,13.45791936,2.815291444,1.705273302,2.148954896,13.41919942,14.66803214,-1488.423627,-1488.121176,-1488.397177,8.230115141,-0.71974153,4.474928336,3.755186806,1.575603774,0.634677332,47.3
00007207_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C(c1ccccc1)c1ccccc1,-37.58134842,-119.8146133,-0.30725,0.03134,-8.36070265,0.852805276,-3.753948687,9.213507926,0.764753819,1.307610338,13.52590316,2.941280226,1.703453367,2.004986311,13.41737948,14.52406356,-1389.169062,-1388.870774,-1389.136124,8.116834083,-0.896289093,4.506561588,3.610272495,1.446121087,0.691505026,52.4
00007208_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2C1CCCCC1,-0.815752506,133.5595856,-0.31908,0.03206,-8.682613512,0.872397484,-3.905108014,9.555010996,0.798003718,1.253126994,13.34727185,2.619369364,1.640855455,1.725855047,13.35478157,14.24493229,-1122.441103,-1122.105292,-1122.411376,9.137887445,-0.808913288,4.973400367,4.164487079,1.743570932,0.573535599,34.2
00007209_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2COc1ccccc1,44.51489258,-47.98077011,-0.30386,0.03085,-8.268456004,0.83947169,-3.714492157,9.107927694,0.757441893,1.320233287,13.56728927,3.033526872,1.618195917,1.788193957,13.33212203,14.3072712,-1233.333013,-1233.030772,-1233.304386,8.224400747,-0.778980748,4.501690748,3.72271,1.539262748,0.649661665,42.6
00007210_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2Cc1ccccc1,27.82731247,-57.98476791,-0.3216,0.03022,-8.75118624,0.822328508,-3.964428866,9.573514748,0.820842535,1.218260454,13.232957,2.550796636,1.610495631,2.488923564,13.32442175,15.00800081,-1158.124035,-1157.808098,-1158.096139,8.597088082,-0.759089214,4.678088648,3.918999434,1.641541847,0.609183373,31
00007211_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](F)C[C@H]2c1ccccc1,46.44056702,-83.30858612,-0.32302,0.02996,-8.789826428,0.815253544,-3.987286442,9.605079972,0.827606497,1.20830371,13.20031242,2.512156448,1.577597854,2.480885787,13.29152397,14.99996303,-1118.801918,-1118.485096,-1118.773872,8.621170171,-0.763170924,4.692170548,3.928999623,1.644978362,0.607910732,29.9
00007212_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(F)(c1ccccc1)c1ccccc1,-129.4827423,-40.82932281,-0.31123,0.03284,-8.469004022,0.893622376,-3.787690823,9.362626398,0.766163316,1.305204751,13.5180161,2.832978854,1.782412425,1.847793072,13.49633854,14.36687032,-1620.227261,-1619.907318,-1620.200219,8.70609695,-0.735850679,4.720973814,3.985123136,1.681984166,0.594535918,33
00007213_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C(c1ccccc1)c1ccccc1,-122.9908142,-42.42393494,-0.30437,0.03516,-8.282333818,0.956752824,-3.662790497,9.239086642,0.726047647,1.377320076,13.75445633,3.019649058,1.783892993,2.303641253,13.49781911,14.8227185,-1520.971608,-1520.678148,-1520.936473,7.985457444,-0.956072539,4.470764992,3.514692453,1.381537954,0.723831001,44.7
00007214_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2C1CCCCC1,-24.57097054,66.69394684,-0.31316,0.03464,-8.521522024,0.942602896,-3.789459564,9.46412492,0.758654599,1.3181229,13.56037007,2.780460852,1.729079827,2.714149278,13.44300594,15.23322652,-1254.24599,-1253.94264,-1254.214944,8.25457819,-0.844805124,4.549691657,3.704886533,1.508474118,0.66292155,37.9
00007215_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2COc1ccccc1,-25.08973694,-103.2381516,-0.29817,0.03553,-8.113623138,0.966821042,-3.573401048,9.08044418,0.703115112,1.422242223,13.9017399,3.188359738,1.712642072,1.852409647,13.42656819,14.37148689,-1365.136942,-1364.84094,-1365.09806,8.054628823,-1.058033655,4.556331239,3.498297584,1.342975888,0.744615007,39.6
00007216_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2Cc1ccccc1,-33.12022781,-105.6219101,-0.31502,0.03528,-8.572135228,0.960018192,-3.806058518,9.53215342,0.759853561,1.316043052,13.55355099,2.729847648,1.704124608,2.67104013,13.41805072,15.19011738,-1289.925038,-1289.618782,-1289.893079,8.333654518,-0.869649133,4.601651826,3.732002693,1.513352664,0.660784511,30.9
00007217_LB-C,Fc1cccc(F)c1N1[C]N2C(=N1)[C@H](c1ccccc1)C[C@H]2c1ccccc1,-18.84057808,-110.4308701,-0.31302,0.03429,-8.517712428,0.933078906,-3.792316761,9.450791334,0.760871016,1.314283208,13.54778109,2.784270448,1.677452361,2.647850383,13.39137848,15.16692763,-1250.604497,-1250.300746,-1250.573599,8.265489961,-0.840777837,4.553133899,3.712356062,1.513417773,0.660756083,34
00007218_LB-C,Fc1cccc(F)c1N1[C]N2C=CC=CC2=N1,55.07722473,-134.5930939,-0.30419,0.00212,-8.277435766,0.057688168,-4.109873799,8.335123934,1.01324604,0.986927124,12.47449817,3.02454711,1.449597833,1.734849818,13.16352395,14.25392706,-825.385085,-825.082401,-825.384457,8.236455398,-0.017088759,4.126772078,4.109683319,2.046332662,0.488679098,28.5
00007219_LB-C,Fc1cccc(F)c1N1[C]N2CCCC2=N1,98.00141144,-123.1425018,-0.31384,0.03635,-8.540025776,0.98913439,-3.775445693,9.529160166,0.747914293,1.337051597,13.62243046,2.7619571,1.440038732,1.575410665,13.15396485,14.09448791,-788.502825,-788.171802,-788.46755,9.007599262,-0.959882135,4.983740699,4.023858564,1.624426181,0.615601996,27.8
00007220_LB-C,Fc1cccc(F)c1N1[C]N2CCOC2=N1,69.53868103,-153.2844543,-0.32064,0.03401,-8.725063296,0.925459714,-3.899801791,9.65052301,0.787960093,1.269099805,13.39964096,2.57691958,1.410340577,2.501830024,13.12426669,15.02090727,-824.395545,-824.076069,-824.362234,8.693389226,-0.906438945,4.799914086,3.89347514,1.57910625,0.63326961,27.5
00007221_LB-C,Fc1cccc(F)c1N1[C]N2CCOCC2=N1,107.223526,-120.0778503,-0.31925,0.03318,-8.68723945,0.902874252,-3.892182599,9.590113702,0.789828247,1.266098046,13.38979927,2.614743426,1.458500562,1.574341545,13.17242668,14.09341879,-863.721362,-863.385066,-863.689272,9.151084974,-0.873213826,5.0121494,4.138935574,1.708926283,0.585162748,28.6
00007222_LB-C,Fc1cccc(F)c1N1[C]N2CC[C@@H](C(F)(F)F)C2=N1,104.8743362,-78.38050079,-0.32469,0.03067,-8.835269466,0.834573638,-4.000347914,9.669843104,0.827458277,1.208520148,13.20102204,2.46671341,1.489654561,2.468738161,13.20358068,14.98781541,-1125.605924,-1125.284251,-1125.576606,8.753172672,-0.797783825,4.775478249,3.977694424,1.65659355,0.603648372,27.7
00007223_LB-C,Fc1cccc(F)c1N1[C]N2CC[C@@H](Cc3ccccc3)C2=N1,28.91156578,-51.07222748,-0.31357,0.03539,-8.532678698,0.963011446,-3.784833626,9.495690144,0.754287754,1.325753991,13.58538967,2.769304178,1.608510013,1.715905208,13.32243613,14.23498245,-1058.87078,-1058.552454,-1058.837961,8.662096116,-0.893050937,4.777573527,3.88452259,1.579202881,0.633230861,27.8
00007224_LB-C,Fc1cccc(F)c1N1[C]N2CC[C@@H](Cl)C2=N1,98.57778168,-126.9453278,-0.32303,0.03051,-8.790098542,0.830219814,-3.979939364,9.620318356,0.823253283,1.214693,13.2212606,2.511884334,1.443614034,2.493344735,13.15754015,15.01242198,-1248.107357,-1247.787706,-1248.078079,8.698151221,-0.796695369,4.747423295,3.950727926,1.643865543,0.608322259,27.7
00007225_LB-C,Fc1cccc(F)c1N1[C]N2CC[C@@H](F)C2=N1,97.16441345,-127.4140396,-0.32283,0.03083,-8.784656262,0.838927462,-3.9728644,9.623583724,0.820050617,1.219436922,13.23681422,2.517326614,1.444212174,2.514356298,13.15813829,15.03343354,-887.751841,-887.431197,-887.722083,8.725172142,-0.809756841,4.767464491,3.95770765,1.642744259,0.60873748,27.6
00007226_LB-C,Fc1cccc(F)c1N1[C]N2CC[C@@H](c3ccccc3)C2=N1,48.10161972,-80.5721817,-0.31445,0.03568,-8.55662473,0.970902752,-3.792860989,9.527527482,0.754959485,1.324574391,13.58152219,2.745358146,1.580086346,2.725087436,13.29401246,15.24416468,-1019.552794,-1019.243541,-1019.509986,8.415207084,-1.164865611,4.790036348,3.625170736,1.37179156,0.728973722,27.5
00007227_LB-C,Fc1cccc(F)c1N1[C]OC(C(F)(F)F)=N1,30.80769157,-168.2213898,-0.35643,0.01012,-9.698959302,0.275379368,-4.711789967,9.97433867,1.112904095,0.898550023,12.18474143,1.603023574,1.386628671,1.458025137,13.10055479,13.97710238,-1028.708589,-1028.3486,-1028.697995,9.795804675,-0.288277572,5.042041123,4.753763551,2.240984093,0.446232529,25.7
00007228_LB-C,Fc1cccc(F)c1N1[C]OC(Cc2ccccc2)=N1,57.93368149,-111.2847748,-0.33139,0.0227,-9.017585846,0.61769878,-4.199943533,9.635284626,0.915360903,1.092465274,12.82051983,2.28439703,1.523211368,1.773205402,13.23713748,14.29228265,-961.99172,-961.652417,-961.970036,9.232909654,-0.590051998,4.911480826,4.321428828,1.901132039,0.526002392,26.1
00007229_LB-C,Fc1cccc(F)c1N1[C]OC(Cl)=N1,38.62711716,-181.701889,-0.35127,0.01454,-9.558548478,0.395653756,-4.581447361,9.954202234,1.054311507,0.94848628,12.34846447,1.743434398,1.323064602,1.4040555,13.03699072,13.92313275,-1151.219904,-1150.865302,-1151.205093,9.649216863,-0.403028045,5.026122454,4.623094409,2.126191921,0.470324428,25.7
00007230_LB-C,Fc1cccc(F)c1N1[C]OC(c2ccccc2)=N1,66.35415649,-124.0968094,-0.32673,0.00106,-8.890780722,0.028844084,-4.430968319,8.919624806,1.100577696,0.908613725,12.21773669,2.411202154,1.495103787,1.587584767,13.2090299,14.10666201,-922.6775,-922.353647,-922.680214,8.812493524,0.07385174,4.369320892,4.443172632,2.259136319,0.442647038,26.1
00007231_LB-C,Fc1cccc(F)c1N1[C]OC=N1,39.81574631,-181.9113464,-0.34541,0.0195,-9.399089674,0.5306223,-4.434233687,9.929711974,0.9900805,1.010018882,12.55020775,1.902893202,1.317150271,1.975932168,13.03107639,14.49500941,-691.61609,-691.264648,-691.595392,9.563228839,-0.563221557,5.063225198,4.500003641,1.999716779,0.500070815,25.8
00007232_LB-C,Fc1cccc(F)c1N1[C]SC(C(F)(F)F)=C1C(F)(F)F,13.43664169,-147.6243286,-0.34227,-0.00128,-9.313645878,-0.034830592,-4.674238235,9.278815286,1.17733258,0.849377667,12.02352295,1.988336998,1.459739265,2.010528527,13.17366538,14.52960577,-1672.751824,-1672.416381,-1672.738482,9.12787365,-0.363054499,4.745464074,4.382409576,2.023565387,0.494177261,29.3
00007233_LB-C,Fc1cccc(F)c1N1[C]SC(Cc2ccccc2)=C1Cc1ccccc1,-44.65354919,-51.55298996,-0.3072,0.02986,-8.35934208,0.812532404,-3.773404838,9.171874484,0.776209056,1.28831272,13.4626332,2.942640796,1.670721709,2.961605723,13.38464782,15.48068297,-1539.311525,-1539.017923,-1539.286977,7.989321463,-0.667985447,4.328653455,3.660668008,1.547882084,0.646044043,28.8
00007234_LB-C,Fc1cccc(F)c1N1[C]SC(Cl)=C1Cl,40.01224899,-171.2541504,-0.3285,0.01896,-8.9389449,0.515928144,-4.211508378,9.454873044,0.937971496,1.066130479,12.7341775,2.363037976,1.331203206,1.471102541,13.04512932,13.99017979,-1917.770806,-1917.441671,-1917.75337,8.956224139,-0.47445797,4.715341055,4.240883084,1.907082555,0.524361149,28.5
00007235_LB-C,Fc1cccc(F)c1N1[C]SC(c2ccccc2)=C1c1ccccc1,-22.66180038,-73.32111359,-0.29839,0.01129,-8.119609646,0.307216706,-3.90619647,8.426826352,0.905345039,1.104551256,12.86014542,3.18237323,1.614726016,2.18539561,13.32865213,14.70447286,-1460.675183,-1460.379211,-1460.671186,8.053812481,-0.108763966,4.081288223,3.972524258,1.933329394,0.517242433,29
00007236_LB-C,Fc1cccc(F)c1N1[C]SC=C1,41.41752625,-167.3733521,-0.3162,0.02416,-8.60424468,0.657427424,-3.973408628,9.261672104,0.852328605,1.173256411,13.08540492,2.697738196,1.325508315,2.712997382,13.03943443,15.23207463,-998.562424,-998.250785,-998.538636,8.480133485,-0.647304783,4.563719134,3.916414351,1.680460707,0.595074908,29.1
00007237_LB-C,N#CC1=C(C#N)N(C2CCCCC2)[C]N1C1CCCCC1,24.23546791,158.4730377,-0.33105,-0.01925,-9.00833397,-0.52381945,-4.76607671,8.48451452,1.3386439,0.747024657,11.68794422,2.293648906,1.684652726,1.750402022,13.39857884,14.26947927,-880.03104,-879.696536,-880.054965,9.102322146,0.651032745,4.2256447,4.876677445,2.814006453,0.355365212,38.9
00007238_LB-C,N#CC1=C(C#N)N(C2CCCCC2)[C]S1,-104.9725723,140.2781067,-0.34443,-0.04385,-9.372422502,-1.19321989,-5.282821196,8.179202612,1.706046488,0.586150499,11.16049569,1.929560374,1.528791095,2.006250035,13.24271721,14.52532728,-988.180607,-987.845184,-988.225699,9.127329422,1.227016449,3.950156487,5.177172935,3.392665543,0.294753487,32.3
00007239_LB-C,N#CC1=C(C#N)N(Cc2ccccc2)[C]N1Cc1ccccc1,51.31693268,-70.81017303,-0.33846,-0.02396,-9.209970444,-0.651985144,-4.930977794,8.5579853,1.420576289,0.703939667,11.54668403,2.092012432,1.631969938,2.201670056,13.34589605,14.7207473,-951.384041,-951.056265,-951.413079,8.919243846,0.790164633,4.064539607,4.85470424,2.899240201,0.344917955,32.7
00007240_LB-C,N#CC1=C(C#N)N(Cc2ccccc2)[C]S1,60.85011673,-154.8147736,-0.34683,-0.04657,-9.437729862,-1.267234898,-5.35248238,8.170494964,1.753202698,0.570384703,11.10880531,1.864253014,1.492541854,1.944175409,13.20646797,14.46325265,-1023.846854,-1023.505513,-1023.89506,9.288366487,1.311752748,3.98830687,5.300059618,3.521623696,0.283959925,28.5
00007241_LB-C,N#CC1=C(C#N)N(Cc2ccccn2)[C]N1Cc1ccccn1,73.86157227,-89.3934021,-0.33491,-0.02127,-9.113369974,-0.578786478,-4.846078226,8.534583496,1.375841843,0.726827727,11.62172575,2.188612902,1.609135778,2.268940996,13.32306189,14.78801824,-983.459853,-983.135148,-983.485912,8.835677637,0.709101873,4.063287882,4.772389755,2.802620025,0.356808983,27.8
00007242_LB-C,N#CC1=C(C#N)N(Cc2ccccn2)[C]S1,59.04936218,-164.6176453,-0.35272,-0.04862,-9.598005008,-1.323018268,-5.460511638,8.27498674,1.801645627,0.55504811,11.05852214,1.703977868,1.485921344,1.840690351,13.19984746,14.3597676,-1039.884712,-1039.540032,-1039.93482,9.379225352,1.363508831,4.00785826,5.371367092,3.599376844,0.277825869,26.2
00007243_LB-C,N#CC1=C(C#N)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,44.32222748,-131.2323151,-0.35132,-0.03501,-9.559909048,-0.952671114,-5.256290081,8.607237934,1.604962337,0.623067581,11.28153353,1.742073828,1.584924154,1.563727825,13.29885027,14.08280507,-3630.38795,-3630.032171,-3630.430878,9.681244681,1.168130979,4.256556851,5.42468783,3.456695057,0.28929367,34.6
00007244_LB-C,N#CC1=C(C#N)N(c2c(Cl)cc(Cl)cc2Cl)[C]S1,45.53581619,-164.8014526,-0.35494,-0.05125,-9.658414316,-1.39458425,-5.526499283,8.263830066,1.847944239,0.541141869,11.01292857,1.64356856,1.465933366,1.741681022,13.17985948,14.26075827,-2363.347684,-2363.00245,-2363.402287,9.394300468,1.485824074,3.954238197,5.440062271,3.742095954,0.267229919,29.9
00007245_LB-C,N#CC1=C(C#N)N(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,23.72606277,-118.9374313,-0.36781,-0.05026,-10.00862503,-1.367644964,-5.688134999,8.64098007,1.872176507,0.534137671,10.98996432,1.293357842,1.606028312,1.553686843,13.31995443,14.07276409,-1865.204137,-1864.832239,-1865.259799,10.11986524,1.514640947,4.302612145,5.817253092,3.932545207,0.25428824,33.5
00007246_LB-C,N#CC1=C(C#N)N(c2c(F)c(F)c(F)c(F)c2F)[C]S1,34.2264595,-172.0383148,-0.36546,-0.05911,-9.944678244,-1.608465854,-5.776572049,8.33621239,2.001435609,0.499641355,10.8768633,1.357304632,1.48592358,1.602533795,13.1998497,14.12161104,-1480.755452,-1480.398389,-1480.816508,9.716184118,1.661419238,4.02738244,5.688801678,4.017803749,0.248892196,28.7
00007247_LB-C,N#CC1=C(C#N)N(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,39.06781769,-120.9817505,-0.34648,-0.03083,-9.428205872,-0.838927462,-5.133566667,8.58927841,1.534093172,0.65185089,11.37590365,1.873777004,1.577306646,1.595166396,13.29123276,14.11424364,-1269.745618,-1269.398802,-1269.781765,9.437348902,0.983610476,4.226869213,5.210479689,3.211490257,0.311381919,33.6
00007248_LB-C,N#CC1=C(C#N)N(c2c(F)cccc2F)[C]S1,43.990242,-162.3657227,-0.35378,-0.0489,-9.626849092,-1.33063746,-5.478743276,8.296211632,1.809056303,0.552774393,11.05106744,1.675133784,1.460057324,1.783531061,13.17398344,14.30260831,-1183.026783,-1182.68158,-1183.077563,9.393456914,1.381794892,4.005831011,5.387625903,3.623032623,0.276011867,28.8
00007249_LB-C,N#CC1=C(C#N)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,12.72557545,-105.6520767,-0.36671,-0.0576,-9.978692494,-1.56737664,-5.773034567,8.411315854,1.981136405,0.504760802,10.89364813,1.323290382,1.725332591,1.761606661,13.43925871,14.28068391,-2221.14786,-2220.793436,-2221.212367,9.644373234,1.75532578,3.944523727,5.699849507,4.11815046,0.242827456,36.6
00007250_LB-C,N#CC1=C(C#N)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]S1,16.05232239,-145.9295807,-0.36462,-0.06108,-9.921820668,-1.662072312,-5.79194649,8.259748356,2.030730399,0.492433659,10.85323186,1.380162208,1.567695296,1.66203975,13.28162141,14.181117,-1658.726526,-1658.371808,-1658.790567,9.652373385,1.742645267,3.954864059,5.697509326,4.104011167,0.243664054,29.9
00007251_LB-C,N#CC1=C(C#N)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,46.18395233,-126.0923538,-0.34788,-0.047,-9.466301832,-1.2789358,-5.372618816,8.187366032,1.762778947,0.567286103,11.09864612,1.835681044,1.595807614,1.789238578,13.30973373,14.30831582,-2711.179292,-2710.838876,-2711.23383,9.263195942,1.484055333,3.889570305,5.373625638,3.711959193,0.269399513,35.2
00007252_LB-C,N#CC1=C(C#N)N(c2cc(Cl)cc(Cl)c2)[C]S1,45.73439026,-164.2368927,-0.35174,-0.0554,-9.571337836,-1.50751156,-5.539424698,8.063826276,1.902646767,0.525583633,10.96191871,1.73064504,1.47380812,1.708363323,13.18773423,14.22744057,-1903.742433,-1903.395738,-1903.801045,9.434056323,1.594914577,3.919570873,5.51448545,3.879193764,0.257785525,29.2
00007253_LB-C,N#CC1=C(C#N)N(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,38.86491394,-120.9721985,-0.35409,-0.05205,-9.635284626,-1.41635337,-5.525818998,8.218931256,1.857581883,0.538334277,11.00372349,1.66669825,1.604386782,1.819618633,13.3183129,14.33869588,-1468.239307,-1467.889776,-1468.297284,9.511227853,1.577635338,3.966796258,5.544431596,3.874754301,0.25808088,35
00007254_LB-C,N#CC1=C(C#N)N(c2cc(F)c(F)c(F)c2)[C]S1,43.82482147,-162.3672791,-0.35697,-0.05821,-9.713653458,-1.583975594,-5.648814526,8.129677864,1.962507376,0.509552225,10.90935748,1.588329418,1.481417171,1.656617809,13.19534329,14.17569505,-1282.272371,-1281.921179,-1282.332875,9.556425989,1.646398546,3.955013722,5.601412267,3.966587931,0.252105844,29.2
00007255_LB-C,N#CC1=C(C#N)N(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,39.1039238,-120.9720917,-0.352,-0.04699,-9.5784128,-1.278663686,-5.428538243,8.299749114,1.77529628,0.563286259,11.08553206,1.723570076,1.596297222,1.855099135,13.31022334,14.37417638,-1269.758183,-1269.414678,-1269.81106,9.347251957,1.438857198,3.95419738,5.393054577,3.677742268,0.271905949,35.1
00007256_LB-C,N#CC1=C(C#N)N(c2cc(F)cc(F)c2)[C]S1,44.24972153,-162.3320465,-0.35525,-0.05529,-9.66684985,-1.504518306,-5.585684078,8.162331544,1.911210446,0.523228618,10.95419746,1.635133026,1.474488112,1.702397268,13.18841423,14.22147451,-1183.031837,-1182.683536,-1183.089417,9.477757831,1.566832412,3.95546271,5.522295122,3.85488951,0.259410807,29.1
00007257_LB-C,N#CC1=C(C#N)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,27.58834648,-83.63980103,-0.38446,-0.07461,-10.46169484,-2.030242554,-6.245968699,8.43145229,2.313487858,0.432247784,10.65590401,0.840288032,1.683938036,1.656297904,13.39786415,14.17537515,-1690.805984,-1690.436735,-1690.881325,10.04778224,2.050134087,3.998824076,6.048958163,4.575081845,0.218575325,36.8
00007258_LB-C,N#CC1=C(C#N)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]S1,56.46811676,-183.5287476,-0.3731,-0.07264,-10.15257334,-1.976636096,-6.064604718,8.175937244,2.249248575,0.444592924,10.69637929,1.149409536,1.545343023,1.560109564,13.25926914,14.07918681,-1393.555643,-1393.193032,-1393.628661,9.867152965,1.986922005,3.94011548,5.927037485,4.457962404,0.224317728,29.9
00007259_LB-C,N#CC1=C(C#N)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,51.07440186,-116.9009705,-0.33364,-0.04112,-9.078811496,-1.118932768,-5.098872132,7.959878728,1.633096301,0.612333761,11.24634119,2.22317138,1.585628088,1.579280512,13.2995542,14.09835776,-6019.97036,-6019.638088,-6020.018932,9.041586301,1.321712121,3.85993709,5.181649211,3.477969707,0.287524068,34.9
00007260_LB-C,N#CC1=C(C#N)N(c2ccc(Br)cc2)[C]S1,46.46385956,-162.9621735,-0.34143,-0.05234,-9.290788302,-1.424244676,-5.357516489,7.866543626,1.82437067,0.548134223,11.03585399,2.011194574,1.463556779,1.44814023,13.17748289,13.96721748,-3558.138218,-3557.798804,-3558.193701,9.23593012,1.509770106,3.863080007,5.372850113,3.736334516,0.267641989,29.1
00007261_LB-C,N#CC1=C(C#N)N(c2ccc(C#N)cc2)[C]N1c1ccc(C#N)cc1,51.95907211,-115.6428146,-0.35738,-0.05688,-9.724810132,-1.547784432,-5.636297282,8.1770257,1.94250625,0.514798859,10.92655931,1.577172744,1.628307281,1.809278017,13.3422334,14.32835526,-1057.218339,-1056.86869,-1057.281959,9.514438799,1.731189268,3.891624765,5.622814033,4.062061422,0.246180423,35.2
00007262_LB-C,N#CC1=C(C#N)N(c2ccc(C#N)cc2)[C]S1,46.95096588,-162.2125549,-0.35868,-0.05963,-9.760184952,-1.622615782,-5.691400367,8.13756917,1.990277284,0.502442553,10.88604743,1.541797924,1.498476413,1.654735853,13.21240253,14.1738131,-1076.761749,-1076.410686,-1076.824555,9.552915718,1.709039188,3.921938265,5.630977453,4.042377128,0.247379195,29.3
00007263_LB-C,N#CC1=C(C#N)N(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,32.3914299,-102.0468903,-0.35412,-0.04807,-9.636100968,-1.308051998,-5.472076483,8.32804897,1.797757262,0.556248622,11.06245818,1.665881908,1.658290522,1.815976684,13.37221664,14.33505393,-1546.948466,-1546.605857,-1547.003047,9.322870543,1.485225423,3.91882256,5.404047983,3.726085343,0.268378179,35
00007264_LB-C,N#CC1=C(C#N)N(c2ccc(C(F)(F)F)cc2)[C]S1,45.14870453,-160.9805756,-0.35719,-0.0557,-9.719639966,-1.51567498,-5.617657473,8.203964986,1.923342892,0.519928092,10.94337622,1.58234291,1.517456998,1.717724483,13.23138311,14.23680173,-1321.627079,-1321.278979,-1321.685492,9.47228834,1.589499508,3.941394416,5.530893924,3.880706214,0.257685057,29.2
00007265_LB-C,N#CC1=C(C#N)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,51.02707291,-117.1152649,-0.33507,-0.04028,-9.117723798,-1.096075192,-5.106899495,8.021648606,1.625627333,0.615147137,11.25556524,2.184259078,1.585230455,1.609658481,13.29915657,14.12873573,-1791.963835,-1791.632038,-1792.011078,9.028660886,1.28554817,3.871556358,5.157104528,3.434759132,0.29114123,34.8
00007266_LB-C,N#CC1=C(C#N)N(c2ccc(Cl)cc2)[C]S1,46.41493607,-163.1135101,-0.34347,-0.05198,-9.346299558,-1.414448572,-5.380374065,7.931850986,1.824821541,0.547998792,11.03540996,1.955683318,1.463404354,1.461867573,13.17733047,13.98094482,-1444.134985,-1443.794237,-1444.189842,9.272230127,1.49273577,3.889747179,5.382482948,3.724036725,0.268525816,29
00007267_LB-C,N#CC1=C(C#N)N(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,50.50751114,-115.8534317,-0.3377,-0.03755,-9.18928978,-1.02178807,-5.105538925,8.16750171,1.595746695,0.626665876,11.29333105,2.112693096,1.583459198,2.07167599,13.29738531,14.59075324,-1071.252979,-1070.919446,-1071.296457,9.075899876,1.183097249,3.946401314,5.129498563,3.333639107,0.299972483,34.7
00007268_LB-C,N#CC1=C(C#N)N(c2ccc(F)cc2)[C]S1,46.14329529,-162.5714569,-0.34649,-0.05104,-9.428477986,-1.388869856,-5.408673921,8.03960813,1.819351958,0.54964626,11.04081141,1.87350489,1.461925586,1.714384822,13.1758517,14.23346207,-1083.779754,-1083.437786,-1083.833023,9.305428035,1.449524067,3.927951984,5.377476051,3.680957506,0.271668445,29
00007269_LB-C,N#CC1=C(C#N)N(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,58.69123077,-98.1804657,-0.31342,-0.02824,-8.528596988,-0.768449936,-4.648523462,7.760147052,1.392291295,0.718240503,11.59357133,2.773385888,1.591462565,1.625816395,13.30538868,14.14489364,-1023.211313,-1022.898331,-1023.246029,8.516678395,0.944670962,3.786003716,4.730674679,2.955528387,0.338348975,34.5
00007270_LB-C,N#CC1=C(C#N)N(c2ccc(O)cc2)[C]S1,47.83384705,-162.6445465,-0.32616,-0.04638,-8.875270224,-1.262064732,-5.068667478,7.613205492,1.687291249,0.592665908,11.18185737,2.426712652,1.461082606,1.519348161,13.17500872,14.03842541,-1059.759495,-1059.434887,-1059.808388,8.833038131,1.33044698,3.751295576,5.081742556,3.442025146,0.29052664,28.9
00007271_LB-C,N#CC1=C(C#N)N(c2ccc([N+](=O)[O-])cc2)[C]N1c1ccc([N+](=O)[O-])cc1,76.56646729,-111.6485291,-0.36624,-0.06275,-9.965903136,-1.70751535,-5.836709243,8.258387786,2.062580232,0.484829625,10.82830097,1.33607974,1.646730623,1.738178008,13.36065674,14.25725525,-1281.781636,-1281.428973,-1281.848425,9.596453958,1.817422195,3.889515882,5.706938076,4.186786119,0.238846688,35.1
00007272_LB-C,N#CC1=C(C#N)N(c2ccc([N+](=O)[O-])cc2)[C]S1,48.25200653,-162.3606873,-0.36275,-0.06178,-9.87093535,-1.681120292,-5.776027821,8.189815058,2.036828497,0.490959353,10.84839814,1.431047526,1.512609529,1.639981795,13.22653564,14.15905904,-1189.04335,-1188.690307,-1189.10744,9.60679429,1.743978626,3.931407832,5.675386458,4.096498357,0.244110924,29.3
00007273_LB-C,N#CC1=C(C#N)N(c2ccccc2)[C]N1c1ccccc1,58.3823204,-97.27220917,-0.3356,-0.03132,-9.13214584,-0.852261048,-4.992203444,8.279884792,1.504978381,0.664461372,11.41724889,2.169837036,1.575841691,2.166213837,13.28976781,14.68529108,-872.743973,-872.4177,-872.781238,8.878345112,1.014032821,3.932156146,4.946188967,3.110861368,0.321454376,34.6
00007274_LB-C,N#CC1=C(C#N)N(c2ccccc2)[C]S1,47.23227692,-162.7730103,-0.34557,-0.04754,-9.403443498,-1.293629956,-5.348536727,8.109813542,1.763717808,0.566984126,11.09765604,1.898539378,1.454890501,1.824662406,13.16881662,14.34373965,-984.525476,-984.186856,-984.575266,9.214324268,1.354855606,3.929734331,5.284589937,3.553279745,0.281430135,29
00007275_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1C1CCCCC1,7.549089909,60.47027588,-0.31437,0.02915,-8.554447818,0.79321231,-3.880617754,9.347660128,0.805506081,1.241455556,13.30900541,2.747535058,1.678010601,1.812828004,13.39193672,14.33190525,-1014.239706,-1013.929637,-1014.216798,8.437411587,-0.623358751,4.530385169,3.907026418,1.684719385,0.593570662,35.5
00007276_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccc1,-20.66257095,-47.62918091,-0.31811,0.0265,-8.656218454,0.7211021,-3.967558177,9.377320554,0.839339862,1.191412495,13.1449322,2.645764422,1.650455653,2.635262344,13.36438177,15.15433959,-1049.906448,-1049.600007,-1049.886261,8.338688627,-0.549316532,4.44400258,3.894686048,1.706634857,0.585948421,38.1
00007277_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccn1,-15.82979298,-55.63739014,-0.32429,0.02261,-8.824384906,0.615249754,-4.104567576,9.43963466,0.89237961,1.120599338,12.91276131,2.47759797,1.642804065,1.75661639,13.35673018,14.27569364,-1065.945918,-1065.628596,-1065.928978,8.634775871,-0.460961116,4.547868493,4.086907377,1.836334091,0.544563217,28.9
00007278_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(Cl)cc(Cl)cc1Cl,-2.283004284,-70.88330078,-0.32876,0.01158,-8.946019864,0.315108012,-4.315455926,9.261127876,1.005447722,0.994581795,12.49959509,2.355963012,1.630785577,1.71647225,13.34471169,14.2355495,-2389.411058,-2389.070885,-2389.408766,9.256583572,-0.062368529,4.659476051,4.597107522,2.267786907,0.440958538,32.1
00007279_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(F)c(F)c(F)c(F)c1F,-5.009169579,-79.90253448,-0.32968,0.00679,-8.971054352,0.184765406,-4.393144473,9.155819758,1.053959059,0.948803458,12.34950438,2.330928524,1.629336283,1.740296884,13.3432624,14.25937413,-1506.823252,-1506.497923,-1506.821377,8.852657551,-0.051021375,4.451839463,4.400818088,2.175190728,0.459729801,35.9
00007280_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(F)cccc1F,-9.39741993,-74.86433411,-0.3257,0.02073,-8.86275298,0.564092322,-4.149330329,9.426845302,0.913186842,1.095066151,12.82904717,2.439229896,1.623184213,1.738110709,13.33711033,14.25718795,-1209.089423,-1208.770674,-1209.074199,8.673606539,-0.414266354,4.543936446,4.129670092,1.876586004,0.532882585,31.3
00007281_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-11.10248756,-87.9058075,-0.33213,-0.00489,-9.037722282,-0.133063746,-4.585393014,8.904658536,1.180608386,0.847020919,12.01579602,2.264260594,1.694026211,2.137671361,13.40795233,14.65674861,-1684.795302,-1684.471381,-1684.806305,8.814343899,0.299407034,4.257468433,4.556875467,2.43866917,0.410059721,37.6
00007282_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(Cl)cc(Cl)c1,-3.223830938,-70.52669525,-0.32835,0.0043,-8.93486319,0.11700902,-4.408927085,9.05187221,1.073735775,0.931327822,12.29220805,2.367119686,1.631403276,2.347839217,13.34532939,14.86691646,-1929.809795,-1929.492106,-1929.812513,8.644762455,0.073960585,4.285400935,4.35936152,2.217299286,0.450999108,37
00007283_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(F)c(F)c(F)c1,-7.799248695,-75.19793701,-0.32772,0.00435,-8.917720008,0.11836959,-4.399675209,9.036089598,1.071101705,0.933618157,12.29971724,2.384262868,1.631784214,1.86858191,13.34571033,14.38765916,-1308.340251,-1308.020027,-1308.341957,8.713743354,0.046422648,4.333660353,4.380083001,2.213501467,0.45177291,36.6
00007284_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(F)cc(F)c1,-8.219939232,-74.91085815,-0.32808,0.00588,-8.927516112,0.160003032,-4.38375654,9.087519144,1.057346956,0.945763351,12.33953696,2.374466764,1.630128189,2.368623024,13.3440543,14.88770027,-1209.099048,-1208.780633,-1209.098991,8.664517931,-0.00155105,4.33303449,4.331483441,2.164966473,0.461900917,36.8
00007285_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,-9.657440186,-61.97616577,-0.3385,-0.05467,-9.2110589,-1.487647238,-5.349353069,7.723411662,1.852521885,0.539804689,11.00854444,2.090923976,1.712465875,2.041168415,13.42639199,14.56024566,-1419.62296,-1419.294881,-1419.678545,8.927488901,1.512545669,3.707471616,5.220017285,3.674819834,0.272122184,40.8
00007286_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Br)cc1,-10.70836067,-69.18537903,-0.31575,0.01086,-8.59199955,0.295515804,-4.148241873,8.887515354,0.968094566,1.03295694,12.62541339,2.709983326,1.626049838,1.717729971,13.33997595,14.23680722,-3584.201579,-3583.891444,-3584.197756,8.439207539,-0.104029182,4.271618361,4.167589178,2.033046739,0.491872607,32.1
00007287_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C#N)cc1,-9.487674713,-67.67685699,-0.33034,-0.01197,-8.989013876,-0.325720458,-4.657367167,8.663293418,1.251895087,0.798788981,11.85766083,2.312969,1.649521696,2.29230988,13.36344781,14.81138713,-1102.829749,-1102.508019,-1102.846181,8.754723722,0.447137725,4.153792999,4.600930723,2.548100438,0.392449208,36.8
00007288_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C(F)(F)F)cc1,-15.18364716,-82.56720734,-0.32749,0.00308,-8.911461386,0.083811112,-4.413825137,8.995272498,1.08289395,0.92345146,12.26638429,2.39052149,1.659608151,2.412050661,13.37353427,14.93112791,-1347.691047,-1347.375665,-1347.693506,8.581985755,0.066912833,4.257536461,4.324449294,2.196206875,0.455330512,39.8
00007289_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Cl)cc1,-10.13077354,-68.60163116,-0.31623,0.01155,-8.605061022,0.31429167,-4.145384676,8.919352692,0.963310607,1.038086774,12.64223227,2.696921854,1.626566217,1.753121013,13.34049233,14.27219826,-1470.197939,-1469.887828,-1470.192807,8.438554465,-0.139648905,4.289101685,4.14945278,2.007175353,0.498212575,39.6
00007290_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(F)cc1,-10.69665432,-69.30956268,-0.31753,0.0157,-8.640435842,0.42721898,-4.106608431,9.067654822,0.92991149,1.075371163,12.76447438,2.661547034,1.625499902,1.753334447,13.33942602,14.27241169,-1109.842498,-1109.531403,-1109.83316,8.465330483,-0.254100053,4.359715268,4.105615215,1.933162518,0.517287083,32
00007291_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(O)cc1,-8.255513191,-66.62751007,-0.30168,0.02028,-8.209135152,0.551847192,-3.82864398,8.760982344,0.836579401,1.1953438,13.15782153,3.092847724,1.632131799,1.745356725,13.34605791,14.26443397,-1085.823805,-1085.52565,-1085.810192,8.113214967,-0.370428788,4.241821878,3.871393089,1.766656508,0.566040991,36.2
00007292_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc([N+](=O)[O-])cc1,-8.735460281,-64.42663574,-0.33046,-0.03456,-8.992279244,-0.940425984,-4.966352614,8.05185326,1.531613747,0.652906127,11.3793634,2.309703632,1.66993321,2.12516862,13.38385932,14.64424587,-1215.108538,-1214.7889,-1215.142524,8.697797473,0.92480664,3.886495416,4.811302057,2.97808501,0.335786251,39.6
00007293_LB-C,N#CC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccccc1,-8.87740612,-67.54546356,-0.31661,0.01715,-8.615401354,0.46667551,-4.074362922,9.082076864,0.913911733,1.094197572,12.82619941,2.686581522,1.624723792,1.970964032,13.33864991,14.49004128,-1010.59068,-1010.282733,-1010.579641,8.379668996,-0.300386645,4.34002782,4.039641176,1.880022606,0.531908498,36.2
00007294_LB-C,N#CC1=NN(C2CCCCC2)[C]N1C1CCCCC1,-46.72864914,165.7234955,-0.32582,0.01057,-8.866018348,0.287624498,-4.289196925,9.153642846,1.004911955,0.995112054,12.50133362,2.435964528,1.648810013,2.464499843,13.36273613,14.98357709,-803.848118,-803.528027,-803.840984,8.710124237,-0.194126128,4.452125182,4.257999055,2.036168707,0.491118441,26.2
00007295_LB-C,N#CC1=NN(C2CCCCC2)[C]O1,-108.379425,139.8369598,-0.35643,-0.01691,-9.698959302,-0.460144774,-5.079552038,9.238814528,1.396383098,0.716135852,11.58667094,1.603023574,1.467497183,1.820103382,13.1814233,14.33918063,-588.987143,-588.628254,-589.000084,9.765872135,0.352142727,4.706864704,5.059007431,2.718747808,0.367816389,22.9
00007296_LB-C,N#CC1=NN(Cc2ccccc2)[C]N1Cc1ccccc1,70.8327713,-82.37886047,-0.33302,0.00508,-9.061940428,0.138233912,-4.461853258,9.20017434,1.081943328,0.924262828,12.26904447,2.240042448,1.590082653,2.231987087,13.30400877,14.75106433,-875.17931,-874.852265,-875.177835,8.899352313,-0.040136815,4.469744564,4.429607749,2.194915675,0.455598368,31.7
00007297_LB-C,N#CC1=NN(Cc2ccccc2)[C]O1,61.02437592,-165.4724731,-0.34608,-0.01831,-9.417321312,-0.498240734,-4.957781023,8.919080578,1.377921887,0.725730544,11.61812848,1.884661564,1.419076836,1.501724284,13.13300295,14.02080153,-624.661431,-624.315171,-624.675732,9.422219364,0.389150231,4.516534566,4.905684798,2.664182348,0.375349683,24.8
00007298_LB-C,N#CC1=NN(Cc2ccccn2)[C]N1Cc1ccccn1,77.85476685,-89.0995636,-0.33258,0.00765,-9.049967412,0.20816721,-4.420900101,9.258134622,1.055523521,0.947397173,12.34489368,2.252015464,1.562966054,2.277459742,13.27689217,14.79653699,-907.256769,-906.929862,-907.252128,8.89559714,-0.126288107,4.510942624,4.384654516,2.130950982,0.469274051,29.1
00007299_LB-C,N#CC1=NN(Cc2ccccn2)[C]O1,55.24533081,-176.3187561,-0.35634,-0.02193,-9.696510276,-0.596746002,-5.146628139,9.099764274,1.455410294,0.687091471,11.49144485,1.6054726,1.409132324,1.465471014,13.12305844,13.98454826,-640.700231,-640.342274,-640.718033,9.74051111,0.484417343,4.628046884,5.112464226,2.823792749,0.354133638,24.1
00007300_LB-C,N#CC1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,45.05727386,-132.8072052,-0.34792,-0.00938,-9.467390288,-0.255242932,-4.86131661,9.212147356,1.282675921,0.779620155,11.79481314,1.834592588,1.530423408,1.945487339,13.24434952,14.46456458,-3554.183341,-3553.845885,-3554.199319,9.182650198,0.434783749,4.373933225,4.808716974,2.643359849,0.37830642,33.7
00007301_LB-C,N#CC1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]O1,40.56755447,-188.1752625,-0.36106,-0.02541,-9.824948084,-0.691441674,-5.258194879,9.13350641,1.513581539,0.660684591,11.40486618,1.477034792,1.380841672,1.387915374,13.09476779,13.90699262,-1964.160972,-1963.800142,-1964.184682,9.818689462,0.645182294,4.586753584,5.231935878,2.983935427,0.335127895,26.8
00007302_LB-C,N#CC1=NN(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,22.46655273,-120.4785843,-0.36321,-0.0255,-9.883452594,-0.6938907,-5.288671647,9.189561894,1.521837935,0.657100193,11.39311423,1.418530282,1.548881189,1.548540828,13.2628073,14.06761807,-1789.000786,-1788.635487,-1789.030176,9.940297209,0.799743046,4.570277081,5.370020127,3.154854252,0.316971854,32.6
00007303_LB-C,N#CC1=NN(c2c(F)c(F)c(F)c(F)c2F)[C]O1,32.7852211,-173.9702606,-0.36951,-0.03361,-10.05488441,-0.914575154,-5.484729784,9.14030926,1.64558222,0.607687655,11.23110828,1.247098462,1.40240804,1.368050887,13.11633415,13.88712813,-1081.569749,-1081.196405,-1081.600004,10.15921292,0.823280907,4.667966007,5.491246914,3.229864209,0.309610539,25.9
00007304_LB-C,N#CC1=NN(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,34.69836044,-122.8041611,-0.34264,-0.0047,-9.323714096,-0.12789358,-4.725803838,9.195820516,1.214313713,0.823510423,11.93871356,1.97826878,1.52566574,2.051094653,13.23959186,14.5701719,-1193.541368,-1193.205827,-1193.549788,9.130540367,0.229119988,4.45071019,4.679830178,2.460372565,0.40644251,32.4
00007305_LB-C,N#CC1=NN(c2c(F)cccc2F)[C]O1,38.86644363,-179.7263184,-0.36,-0.02271,-9.796104,-0.617970894,-5.207037447,9.178133106,1.477056318,0.677022256,11.45843151,1.505878876,1.380066797,1.413531833,13.09399291,13.93260908,-783.840856,-783.477889,-783.860106,9.876840224,0.52381945,4.676510387,5.200329837,2.891411349,0.345851862,26.1
00007306_LB-C,N#CC1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,14.5178194,-105.8084412,-0.36046,-0.04055,-9.808621244,-1.10342227,-5.456021757,8.705198974,1.70979282,0.584866183,11.15628488,1.493361632,1.6877564,1.680150853,13.40168251,14.1992281,-2144.949245,-2144.596056,-2144.995522,9.610767155,1.259261958,4.175752598,5.435014556,3.537013093,0.282724427,38
00007307_LB-C,N#CC1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]O1,17.72020149,-151.3400269,-0.36862,-0.04328,-10.03066627,-1.177709392,-5.60418783,8.852956876,1.773809682,0.563758339,11.08707985,1.271316608,1.507564525,1.466685296,13.22149064,13.98576254,-1259.545669,-1259.18034,-1259.587868,9.941113551,1.148293869,4.396409841,5.54470371,3.49645965,0.286003587,30.1
00007308_LB-C,N#CC1=NN(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,48.1807518,-129.3727264,-0.34088,-0.02842,-9.275822032,-0.773347988,-5.02458501,8.502474044,1.484653431,0.673557868,11.44707303,2.026160844,1.547592822,1.605164345,13.26151894,14.12424159,-2634.980249,-2634.64627,-2635.015379,9.088036161,0.955936482,4.066049839,5.021986321,3.101332695,0.322442027,35.6
00007309_LB-C,N#CC1=NN(c2cc(Cl)cc(Cl)c2)[C]O1,42.19806671,-186.7708435,-0.3495,-0.03629,-9.5103843,-0.987501706,-5.248943003,8.522882594,1.616319499,0.61868956,11.26717957,1.791598576,1.401169114,1.443753852,13.11509523,13.9628311,-1504.561332,-1504.214027,-1504.596793,9.450655277,0.964943455,4.242855911,5.207799366,3.196098902,0.312881432,28.4
00007310_LB-C,N#CC1=NN(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,31.18501663,-123.3639679,-0.3409,-0.03234,-9.27636626,-0.880016676,-5.078191468,8.396349584,1.535669062,0.651181967,11.37371049,2.025616616,1.553103067,1.583791978,13.26702918,14.10286922,-1392.040518,-1391.702195,-1392.077763,9.206242482,1.013488593,4.096376945,5.109865538,3.187051163,0.313769673,35
00007311_LB-C,N#CC1=NN(c2cc(F)c(F)c(F)c2)[C]O1,37.75674057,-179.7483063,-0.3497,-0.03827,-9.51582658,-1.041380278,-5.278603429,8.474446302,1.643980808,0.608279607,11.23304908,1.786156296,1.406518897,1.409945522,13.12044501,13.92902277,-883.091571,-882.741002,-883.127633,9.539473287,0.981297507,4.27908789,5.260385397,3.233358981,0.309275897,28
00007312_LB-C,N#CC1=NN(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,35.70210648,-124.2333984,-0.34217,-0.02743,-9.310924738,-0.746408702,-5.02866672,8.564516036,1.4762941,0.677371806,11.45957756,1.991058138,1.547279118,1.603880676,13.26120523,14.12295792,-1193.559284,-1193.22087,-1193.591566,9.20871872,0.878438415,4.165140152,5.043578567,3.053640914,0.327477928,35.1
00007313_LB-C,N#CC1=NN(c2cc(F)cc(F)c2)[C]O1,38.87524796,-179.6310577,-0.35309,-0.03563,-9.608073226,-0.969542182,-5.288807704,8.638531044,1.618995567,0.617666917,11.26382669,1.69390965,1.402874068,1.426927242,13.11680018,13.94600449,-783.851067,-783.497925,-783.884524,9.609488219,0.91041181,4.349538204,5.259950014,3.180461103,0.314419818,27.9
00007314_LB-C,N#CC1=NN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,26.1715374,-83.35056305,-0.37861,-0.07461,-10.30250815,-2.030242554,-6.166375354,8.2722656,2.298293288,0.435105478,10.66527336,0.999474722,1.684963912,1.616835427,13.39889003,14.13591267,-1614.607983,-1614.237663,-1614.678219,10.07692565,1.91121989,4.082852879,5.994072769,4.399975878,0.227273973,38
00007315_LB-C,N#CC1=NN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]O1,56.32104492,-186.1954956,-0.38264,-0.06986,-10.4121701,-1.900988404,-6.15657925,8.511181692,2.226686577,0.449097781,10.71114909,0.88981278,1.521790358,1.40873202,13.23571647,13.92780927,-994.374923,-993.996284,-994.443982,10.30329728,1.879192073,4.212052606,6.091244679,4.404415757,0.227044869,30.2
00007316_LB-C,N#CC1=NN(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,53.441082,-122.1369476,-0.32145,-0.02098,-8.74710453,-0.570895172,-4.658999851,8.176209358,1.327404832,0.753349676,11.70868169,2.554878346,1.535725561,1.608912571,13.24965168,14.12798982,-5943.770458,-5943.453015,-5943.798097,8.63806845,0.752095885,3.942986283,4.695082167,2.795317429,0.357741124,34.7
00007317_LB-C,N#CC1=NN(c2ccc(Br)cc2)[C]O1,46.218647,-180.9772949,-0.33239,-0.0318,-9.044797246,-0.86532252,-4.955059883,8.179474726,1.500867676,0.666281256,11.42321564,2.25718563,1.387933936,1.444963587,13.10186005,13.96404083,-3158.956669,-3158.624817,-3158.987414,9.030157513,0.836614493,4.09677151,4.933386003,2.970424076,0.336652267,27.6
00007318_LB-C,N#CC1=NN(c2ccc(C#N)cc2)[C]N1c1ccc(C#N)cc1,52.5266571,-118.2946701,-0.34475,-0.04045,-9.38113015,-1.10070113,-5.24091564,8.28042902,1.65856121,0.602932225,11.21551694,1.920852726,1.577720469,1.613816003,13.29164658,14.13289325,-981.019535,-980.679592,-981.052227,9.25032495,0.889595089,4.180364931,5.06996002,3.074431901,0.325263344,34.9
00007319_LB-C,N#CC1=NN(c2ccc(C#N)cc2)[C]O1,47.80355453,-180.5433044,-0.3526,-0.04281,-9.59473964,-1.164920034,-5.379829837,8.429819606,1.716677843,0.582520479,11.14859416,1.707243236,1.41943068,1.435312655,13.1333568,13.9543899,-677.581071,-677.229667,-677.622947,9.562194806,1.139504586,4.21134511,5.350849696,3.399340558,0.294174703,27.7
00007320_LB-C,N#CC1=NN(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,34.72555923,-107.9413986,-0.3447,-0.02944,-9.37976958,-0.801103616,-5.090436598,8.578665964,1.510289879,0.662124546,11.40958728,1.922213296,1.615980651,1.651437949,13.32990677,14.17051519,-1470.749226,-1470.41061,-1470.784021,9.214215422,0.946820663,4.13369738,5.080518043,3.122103678,0.320296859,34.8
00007321_LB-C,N#CC1=NN(c2ccc(C(F)(F)F)cc2)[C]O1,30.05064392,-163.303299,-0.35596,-0.03638,-9.686169944,-0.989950732,-5.338060338,8.696219212,1.638349234,0.610370475,11.23990428,1.615812932,1.451439489,1.453268019,13.1653656,13.97234527,-922.445938,-922.09226,-922.480751,9.624073529,0.947310468,4.33838153,5.285691999,3.219926568,0.310566089,27.7
00007322_LB-C,N#CC1=NN(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,53.20205688,-122.0058441,-0.3219,-0.01994,-8.75934966,-0.542595316,-4.650972488,8.216754344,1.316307156,0.759701104,11.72950574,2.542633216,1.535086716,1.610586814,13.24901283,14.12966406,-1715.763851,-1715.445791,-1715.789851,8.654857884,0.7074964,3.973680742,4.681177142,2.757320084,0.362670988,34.6
00007323_LB-C,N#CC1=NN(c2ccc(Cl)cc2)[C]O1,46.17971039,-180.8561401,-0.33383,-0.03125,-9.083981662,-0.85035625,-4.967168956,8.233625412,1.498293048,0.667426176,11.42696942,2.218001214,1.387584028,1.442400817,13.10151014,13.96147806,-1044.953373,-1044.6199,-1044.98318,9.074267192,0.8110902,4.131588496,4.942678696,2.956498779,0.338237921,27.6
00007324_LB-C,N#CC1=NN(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,53.69433594,-120.6242523,-0.32314,-0.01603,-8.793091796,-0.436198742,-4.614645269,8.356893054,1.274094979,0.784870843,11.81202826,2.50889108,1.532552063,1.614653652,13.24647818,14.1337309,-995.052592,-994.732536,-995.07351,8.709171838,0.569208065,4.069981887,4.639189952,2.644002358,0.378214489,34.5
00007325_LB-C,N#CC1=NN(c2ccc(F)cc2)[C]O1,46.6243515,-180.4908905,-0.3366,-0.02952,-9.15935724,-0.803280528,-4.981318884,8.356076712,1.484760054,0.673509499,11.44691445,2.142625636,1.384851328,1.442844328,13.09877744,13.96192157,-684.597765,-684.260675,-684.624927,9.172690826,0.739116047,4.21678739,4.955903436,2.912285657,0.34337291,27.7
00007326_LB-C,N#CC1=NN(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,67.28951263,-116.7624054,-0.29983,-0.00604,-8.158794062,-0.164356856,-4.161575459,7.994437206,1.083172577,0.923213919,12.26560548,3.143188814,1.544949716,1.674182142,13.25887583,14.19325939,-947.010252,-946.713099,-947.021853,8.085949144,0.315679451,3.885134846,4.200814298,2.27107185,0.440320723,34.6
00007327_LB-C,N#CC1=NN(c2ccc(O)cc2)[C]O1,49.71564484,-183.6196747,-0.31506,-0.02401,-8.573223684,-0.653345714,-4.613284699,7.91987797,1.34360629,0.744265643,11.67889841,2.728759192,1.385720174,1.519526571,13.09964629,14.03860382,-660.576881,-660.261387,-660.598871,8.585033432,0.598378686,3.993327373,4.591706059,2.639874291,0.378805916,27.7
00007328_LB-C,N#CC1=NN(c2ccc([N+](=O)[O-])cc2)[C]N1c1ccc([N+](=O)[O-])cc1,77.11767578,-112.9497147,-0.35639,-0.05336,-9.697870846,-1.452000304,-5.574935575,8.245870542,1.884574012,0.530623893,10.97844391,1.60411203,1.595871998,1.613507749,13.30979811,14.132585,-1205.583005,-1205.233341,-1205.636169,9.51484697,1.44666687,4.03409005,5.48075692,3.723106827,0.268592884,34.9
00007329_LB-C,N#CC1=NN(c2ccc([N+](=O)[O-])cc2)[C]O1,53.61821365,-184.6626587,-0.36453,-0.0531,-9.919371642,-1.44492534,-5.682148491,8.474446302,1.904951092,0.52494786,10.95983424,1.382611234,1.426540643,1.420646762,13.14046676,13.93972401,-789.862775,-789.500997,-789.913404,9.844485869,1.377685971,4.233399949,5.61108592,3.718557847,0.268921459,27.7
00007330_LB-C,N#CC1=NN(c2ccccc2)[C]N1c1ccccc1,57.32504272,-120.1555099,-0.32142,-0.00982,-8.746288188,-0.267215948,-4.506752068,8.47907224,1.197702628,0.834931791,11.97616011,2.555694688,1.526753357,1.646569242,13.24067947,14.16564649,-796.543388,-796.226226,-796.5581,8.630422047,0.400334117,4.115043965,4.515378082,2.477329452,0.403660482,34.6
00007331_LB-C,N#CC1=NN(c2ccccc2)[C]O1,47.739151,-181.7229309,-0.3379,-0.02608,-9.19473206,-0.709673312,-4.952202686,8.485058748,1.445146826,0.691971211,11.50744376,2.107250816,1.380788659,2.235519007,13.09471477,14.75459625,-585.343397,-584.981939,-585.367183,9.835778221,0.64725036,4.59426393,5.241514291,2.989975378,0.334450915,27.7
00007332_LB-C,N#C[C@@H]1CCN2[C]N(C3CCCCC3)N=C12,-76.54172516,125.7533112,-0.31923,0.05571,-8.686695222,1.515947094,-3.585374064,10.20264232,0.629979312,1.587353712,14.44308112,2.615287654,1.531670883,2.643827773,13.245597,15.16290502,-685.875486,-685.558707,-685.82349,8.620000081,-1.414883954,5.017442018,3.602558063,1.2933308,0.773197391,24.5
00007333_LB-C,N#C[C@@H]1CCN2[C]N(Cc3ccccc3)N=C12,106.2771912,-60.41465378,-0.32369,0.04788,-8.808058066,1.302881832,-3.752588117,10.1109399,0.696370353,1.43601748,13.94690401,2.49392481,1.49223476,2.481856671,13.20616087,15.00093392,-721.550797,-721.229947,-721.50004,8.73077769,-1.38116903,5.05597336,3.67480433,1.335468554,0.748800859,26.8
00007334_LB-C,N#C[C@@H]1CCN2[C]N(Cc3ccccn3)N=C12,99.16404724,-96.95320129,-0.32689,0.0318,-8.895134546,0.86532252,-4.014906013,9.760457066,0.825753865,1.211014616,13.20920051,2.40684833,1.48902413,2.431713913,13.20295024,14.95079116,-737.590879,-737.266263,-737.558648,8.833255822,-0.877050633,4.855153228,3.978102594,1.629742617,0.613593821,25.3
00007335_LB-C,N#C[C@@H]1CCN2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,101.8608475,-127.2819214,-0.33289,0.01226,-9.058402946,0.333611764,-4.362395591,9.39201471,1.013121033,0.987048899,12.47489743,2.24357993,1.483672001,2.26100512,13.19759812,14.78008237,-2061.053793,-2060.726228,-2061.04505,8.913502241,-0.23790927,4.575705756,4.337796485,2.056128536,0.486350918,28.2
00007336_LB-C,N#C[C@@H]1CCN2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,95.02407837,-131.6390686,-0.34174,0.0141,-9.299223836,0.38368074,-4.457771548,9.682904576,1.02612429,0.974540813,12.43388791,2.00275904,1.47302409,2.075642966,13.1869502,14.59472021,-1178.464283,-1178.125852,-1178.451772,9.209181313,-0.340441825,4.774811569,4.434369744,2.059100631,0.485648921,27.8
00007337_LB-C,N#C[C@@H]1CCN2[C]N(c3c(F)cccc3F)N=C12,94.97862244,-124.9682007,-0.32873,0.0275,-8.945203522,0.7483135,-4.098445011,9.693517022,0.866416775,1.154178946,13.02285677,2.356779354,1.463020658,2.366862468,13.17694677,14.88593971,-880.733038,-880.407557,-880.707011,8.856793683,-0.708231108,4.782512396,4.074281288,1.735465237,0.576214365,27.7
00007338_LB-C,N#C[C@@H]1CCN2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,96.65487671,-22.01563835,-0.3403,-0.00071,-9.26003942,-0.019320094,-4.639679757,9.240719326,1.16477016,0.858538478,12.05355796,2.041943456,1.567491932,1.628952407,13.28141805,14.14802965,-1356.441039,-1356.106981,-1356.446666,9.090185861,0.153118548,4.468533657,4.621652205,2.390008752,0.41840851,31.7
00007339_LB-C,N#C[C@@H]1CCN2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,93.80381012,-121.514061,-0.32584,0.00865,-8.866562576,0.23537861,-4.315591983,9.101941186,1.02309682,0.9774246,12.44334281,2.4354203,1.477172033,1.626845194,13.19109815,14.14592244,-1601.455645,-1601.125795,-1601.452876,8.97568029,-0.075348367,4.525514328,4.450165962,2.188036061,0.457030859,30
00007340_LB-C,N#C[C@@H]1CCN2[C]N(c3cc(F)c(F)c(F)c3)N=C12,95.07341766,-125.3532562,-0.32335,0.01078,-8.79880619,0.293338892,-4.252733649,9.092145082,0.99458067,1.005448859,12.53522429,2.503176686,1.476307185,1.594085881,13.1902333,14.11316313,-979.986054,-979.664547,-979.97908,8.74865558,-0.189772304,4.469213942,4.279441638,2.048863735,0.488075406,29.5
00007341_LB-C,N#C[C@@H]1CCN2[C]N(c3cc(F)cc(F)c3)N=C12,94.93904877,-124.879097,-0.32582,0.01184,-8.866018348,0.322182976,-4.271917686,9.188201324,0.993082328,1.00696586,12.54019798,2.435964528,1.473774233,1.620679335,13.18770035,14.13975658,-880.745079,-880.422214,-880.736996,8.785608661,-0.219949746,4.502779204,4.282829457,2.036811859,0.490963363,29.5
00007342_LB-C,N#C[C@@H]1CCN2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,92.97888184,-109.3502426,-0.35361,-0.05161,-9.622223154,-1.404380354,-5.513301754,8.2178428,1.849420643,0.540709872,11.01151221,1.679759722,1.588727466,1.583343201,13.30265358,14.10242045,-1091.272384,-1090.926011,-1091.323887,9.425294252,1.401468734,4.011912759,5.413381493,3.652210423,0.273806787,31.7
00007343_LB-C,N#C[C@@H]1CCN2[C]N(c3ccc(Br)cc3)N=C12,94.17529297,-120.0494385,-0.30893,0.01619,-8.406417802,0.440552566,-3.982932618,8.846970368,0.896564111,1.115369206,12.89561359,2.895565074,1.467113607,1.605519558,13.18103972,14.1245968,-3255.84956,-3255.543875,-3255.838915,8.318116809,-0.289665353,4.303891081,4.014225728,1.87202788,0.534180078,29.3
00007344_LB-C,N#C[C@@H]1CCN2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,109.5328674,-75.7375946,-0.328,0.00644,-8.9253392,0.175241416,-4.375048892,9.100580616,1.051639099,0.950896558,12.3563669,2.376643676,1.516445205,1.628759896,13.23037132,14.14783714,-1019.339702,-1019.016788,-1019.337266,8.78694202,-0.06628697,4.426614495,4.360327525,2.147516589,0.465654144,29.3
00007345_LB-C,N#C[C@@H]1CCN2[C]N(c3ccc(Cl)cc3)N=C12,94.03784943,-120.3506393,-0.30919,0.01751,-8.413492766,0.476471614,-3.968510576,8.88996438,0.885778363,1.128950584,12.94014204,2.88849011,1.471574812,1.608086008,13.18550093,14.12716325,-1141.846136,-1141.539892,-1141.811549,8.333327982,-0.941160692,4.637244337,3.696083645,1.472969,0.678900914,29.3
00007346_LB-C,N#C[C@@H]1CCN2[C]N(c3ccc(F)cc3)N=C12,94.76093292,-120.1929016,-0.31037,0.02438,-8.445602218,0.663413932,-3.891094143,9.10901615,0.831078427,1.203255875,13.18376238,2.856380658,1.465268267,1.613381286,13.17919438,14.13245853,-781.490014,-781.181808,-781.469246,8.386716748,-0.565126355,4.475921552,3.910795197,1.708510627,0.58530511,29.2
00007347_LB-C,N#C[C@@H]1CCN2[C]N(c3ccc(O)cc3)N=C12,97.52251434,-113.8284454,-0.29117,0.03471,-7.923143338,0.944507694,-3.489317822,8.867651032,0.686503045,1.456657779,14.01457613,3.378839538,1.472037192,1.657640868,13.18596331,14.17671811,-757.4678,-757.178226,-757.437597,7.879713944,-0.821865914,4.350789929,3.528924015,1.431154446,0.698736606,29.2
00007348_LB-C,N#C[C@@H]1CCN2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,95.8041687,-113.0935364,-0.33619,-0.03217,-9.148200566,-0.875390738,-5.011795652,8.272809828,1.518111511,0.65871314,11.3984025,2.15378231,1.530494244,1.605723279,13.24442036,14.12480052,-886.757905,-886.427355,-886.7888,8.99472827,0.840696203,4.077016034,4.917712237,2.965881596,0.337167877,29.3
00007349_LB-C,N#C[C@@H]1CCN2[C]N(c3ccccc3)N=C12,95.48330688,-118.3315353,-0.31059,0.02607,-8.451588726,0.709401198,-3.871093764,9.160989924,0.817890155,1.222658073,13.24737521,2.85039415,1.463006541,1.650478802,13.17693266,14.16955605,-682.235024,-681.927703,-682.212478,8.362634659,-0.613508224,4.488071442,3.874563218,1.672460022,0.597921617,29.3
00007350_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-51.5502243,10.5506525,-0.31072,0.02808,-8.455126208,0.764096112,-3.845515048,9.21922232,0.802019166,1.246852997,13.32670167,2.846856668,1.762484805,2.432824509,13.47641092,14.95190176,-1286.559042,-1286.258098,-1286.536629,8.189107562,-0.609889108,4.399498335,3.789609227,1.632133598,0.612694942,44.1
00007351_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-85.44602966,-114.1250839,-0.31894,0.02392,-8.678803916,0.650896688,-4.013953614,9.329700604,0.863469488,1.158118513,13.0357732,2.62317896,1.738720531,2.608350941,13.45264665,15.12742819,-1322.224229,-1321.914412,-1322.205522,8.430554314,-0.50904366,4.469798987,3.960755327,1.754842086,0.569851845,32.5
00007352_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-83.84615326,-115.5386047,-0.322,0.02053,-8.7620708,0.558650042,-4.101710379,9.320720842,0.902506808,1.108024882,12.87153419,2.539912076,1.733270941,2.559883961,13.44719706,15.07896121,-1338.264766,-1337.951016,-1338.251387,8.53757675,-0.364061321,4.450819035,4.086757715,1.876237664,0.532981519,30.6
00007353_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-31.62181091,-123.7955322,-0.32099,0.01436,-8.734587286,0.390755704,-4.171915791,9.12534299,0.953656284,1.048595828,12.67668768,2.56739559,1.718612387,1.801105928,13.4325385,14.32018317,-2661.727731,-2661.392363,-2661.722672,9.125832795,-0.137662473,4.631747634,4.494085161,2.180257112,0.458661501,46
00007354_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-28.23731422,-129.8780823,-0.32687,0.01568,-8.894590318,0.426674752,-4.233957783,9.32126507,0.961586135,1.039948439,12.648336,2.407392558,1.719158178,1.922993659,13.43308429,14.44207091,-1779.137836,-1778.82026,-1779.125559,8.641687566,-0.334074358,4.487880962,4.153806604,1.922300241,0.5202101,45.5
00007355_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-34.69028091,-124.995163,-0.31727,0.02768,-8.633360878,0.753211552,-3.940074663,9.38657243,0.826935948,1.209283502,13.20352481,2.668621998,1.715979749,2.073870337,13.42990586,14.59294758,-1481.406878,-1481.09964,-1481.384979,8.360376113,-0.595902449,4.478139281,3.882236832,1.682815325,0.594242271,47.5
00007356_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-97.18341064,-118.7775955,-0.33646,0.00184,-9.155547644,0.050068976,-4.552739334,9.20561662,1.125803751,0.88825428,12.15098539,2.146435232,1.775639149,1.819367002,13.48956526,14.33844425,-1957.115213,-1956.788083,-1957.120859,8.901665282,0.153635564,4.374014859,4.527650423,2.343341188,0.426741102,37.2
00007357_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-36.7627182,-125.0581284,-0.32223,0.01374,-8.768329422,0.373884636,-4.197222393,9.142214058,0.963479727,1.037904557,12.64163485,2.533653454,1.720930235,1.990375057,13.43485635,14.5094523,-2202.129814,-2201.816185,-2202.114071,8.534284171,-0.42838907,4.48133662,4.05294755,1.832754961,0.545626678,50.6
00007358_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-85.17502594,-131.853302,-0.32434,0.00979,-8.825745476,0.266399606,-4.279672935,9.092145082,1.007221083,0.992830687,12.49385383,2.4762374,1.722888923,1.791047625,13.43681504,14.31012487,-1580.662476,-1580.343011,-1580.647291,8.693089901,-0.413205109,4.553147505,4.139942396,1.882118142,0.531316275,47.5
00007359_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-35.39704132,-124.8391571,-0.3215,0.01698,-8.7484651,0.462049572,-4.143207764,9.210514672,0.931879009,1.073100682,12.75703029,2.553517776,1.719849092,1.968302829,13.43377521,14.48738007,-1481.419111,-1481.105096,-1481.402962,8.544787771,-0.439436899,4.492112335,4.052675436,1.828113031,0.547012128,50.1
00007360_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-67.029953,-141.6522064,-0.3476,-0.04932,-9.45868264,-1.342066248,-5.400374444,8.116616392,1.796564155,0.55661803,11.06366934,1.843300236,1.788279409,2.064334604,13.50220552,14.58341185,-1691.946629,-1691.611645,-1691.997186,9.115383618,1.37572675,3.869828434,5.245555184,3.555176884,0.281279957,37.2
00007361_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-38.66785049,-124.8947525,-0.30678,0.01764,-8.347913292,0.480009096,-3.933952098,8.827922388,0.876535748,1.140854782,12.97917163,2.954069584,1.717517656,1.805306285,13.43144377,14.32438353,-3856.520333,-3856.219,-3856.510294,8.199692796,-0.273175245,4.23643402,3.963258776,1.853849257,0.539418184,54.2
00007362_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-93.65036774,-121.5439148,-0.32484,0.00915,-8.839351176,0.24898431,-4.295183433,9.088335486,1.014960372,0.985260142,12.46903274,2.4626317,1.745603827,1.820949125,13.45952994,14.34002637,-1620.013616,-1619.696853,-1620.011102,8.619564698,-0.06840946,4.343987079,4.275577619,2.104122739,0.475257447,34.8
00007363_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-37.30185699,-124.8398666,-0.31172,0.01435,-8.482337608,0.39048359,-4.045927009,8.872821198,0.922453242,1.084065787,12.79298093,2.819645268,1.720079661,1.798581388,13.43400578,14.31765863,-1742.518053,-1742.211923,-1742.512031,8.330225882,-0.163867051,4.247046466,4.083179416,1.962817486,0.50947172,53.8
00007364_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-37.80389404,-124.7811661,-0.30754,0.02359,-8.368593956,0.641916926,-3.863338515,9.010510882,0.828220768,1.20740754,13.1973742,2.93338892,1.715926821,1.810107642,13.42985294,14.32918489,-1382.163933,-1381.861464,-1382.146165,8.230604947,-0.483492155,4.357048551,3.873556396,1.721858154,0.580767932,49.5
00007365_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-81.66337585,-129.1609192,-0.28923,0.02245,-7.870353222,0.61089593,-3.629728646,8.481249152,0.776709292,1.287482988,13.45991281,3.431629654,1.721467511,1.835979072,13.43539363,14.35505632,-1358.141574,-1357.856519,-1358.120621,7.756745627,-0.570160464,4.163453046,3.593292581,1.550606124,0.6449091,34.6
00007366_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-81.57839966,-129.5604401,-0.33249,-0.02989,-9.047518386,-0.813348746,-4.930433566,8.23416964,1.47611576,0.677453644,11.45984588,2.25446449,1.753757302,1.806721889,13.46768342,14.32579913,-1487.431902,-1487.107992,-1487.46205,8.814044574,0.820369287,3.996837643,4.817206931,2.902980391,0.344473563,34.9
00007367_LB-C,N#C[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-39.22014236,-125.0403442,-0.30851,0.02522,-8.394989014,0.686271508,-3.854358753,9.081260522,0.817952605,1.222564723,13.24706916,2.906993862,1.715259574,1.830162785,13.42918569,14.34924003,-1282.905636,-1282.603145,-1282.884991,8.231203597,-0.561779353,4.396491475,3.834712122,1.672358191,0.597958024,54
00007368_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(C3CCCCC3)N=C12,-124.8827286,-69.79943085,-0.35302,-0.01759,-9.606168428,-0.478648526,-5.042408477,9.127519902,1.392814451,0.717970724,11.59268682,1.695814448,1.868218701,2.016647957,13.58214482,14.5357252,-2610.953456,-2610.61245,-2610.978542,9.279250668,0.68262518,4.298312744,4.980937924,2.88598621,0.346502002,33
00007369_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(Cc3ccccc3)N=C12,160.8773346,-37.41603088,-0.3306,-0.02219,-8.99608884,-0.603820966,-4.799954903,8.392267874,1.372666329,0.728509164,11.62723858,2.305894036,1.852845895,2.288254849,13.56677201,14.80733209,-2646.610115,-2646.29017,-2646.639542,8.706151373,0.800749868,3.952700753,4.75345062,2.858209388,0.349869399,52.4
00007370_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(Cc3ccccn3)N=C12,168.6044312,-39.17155838,-0.34217,-0.01871,-9.310924738,-0.509125294,-4.910025016,8.801799444,1.369512326,0.730186929,11.63273937,1.991058138,1.845404824,2.100421205,13.55933094,14.61949845,-2662.65077,-2662.320686,-2662.676757,8.982047758,0.707142652,4.137452553,4.844595205,2.836298712,0.352572173,56.3
00007371_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,178.5712128,-50.67193604,-0.33768,-0.02491,-9.188745552,-0.677835974,-4.933290763,8.510909578,1.429774193,0.699411141,11.53183662,2.113237324,1.836475814,2.118824962,13.55040193,14.63790221,-3986.111428,-3985.787135,-3986.144106,8.82446654,0.889214129,3.967626206,4.856840335,2.972671418,0.336397758,58
00007372_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,155.6408386,-57.28207779,-0.34586,-0.02971,-9.411334804,-0.808450694,-5.109892749,8.60288411,1.517572687,0.65894702,11.39916931,1.890648072,1.829826341,1.840247898,13.54375246,14.35932514,-3103.519614,-3103.169158,-3103.55536,9.536398398,0.972698704,4.281849847,5.254548551,3.224106574,0.310163444,40
00007373_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(F)cccc3F)N=C12,155.7265778,-52.17777252,-0.335,-0.02547,-9.115819,-0.693074358,-4.904446679,8.422744642,1.427895434,0.700331394,11.5348538,2.186163876,1.82948054,2.256948441,13.54340665,14.77602569,-2805.788384,-2805.464645,-2805.819988,8.809391425,0.859989086,3.974701169,4.834690255,2.94037575,0.340092589,39.4
00007374_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,150.6099854,-58.10499954,-0.34904,-0.02293,-9.497867056,-0.623957402,-5.060912229,8.873909654,1.443153784,0.692926846,11.51057695,1.80411582,1.86956888,1.881714795,13.58349499,14.40079204,-3281.50306,-3281.164691,-3281.533474,9.207494207,0.82760752,4.189943344,5.017550863,3.004314689,0.332854612,65.1
00007375_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,156.5539703,-51.82351303,-0.33346,-0.02059,-9.073913444,-0.560282726,-4.817098085,8.513630718,1.362781329,0.733793441,11.64456382,2.228069432,1.8299295,1.87763614,13.54385561,14.39671339,-3526.517525,-3526.185786,-3526.545577,9.027082625,0.763334193,4.131874216,4.895208409,2.899781566,0.344853561,63.3
00007376_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,173.4149628,-51.73604584,-0.33342,-0.02321,-9.072824988,-0.631576594,-4.852200791,8.441248394,1.394571716,0.717066027,11.58972064,2.229157888,1.833284584,1.861961263,13.5472107,14.38103851,-2905.045598,-2904.71686,-2905.076089,8.945421213,0.829702797,4.057859208,4.887562005,2.943456282,0.339736658,61.6
00007377_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(F)cc(F)c3)N=C12,156.0683899,-51.96699524,-0.33424,-0.02047,-9.095138336,-0.557017358,-4.826077847,8.538120978,1.363943393,0.733168257,11.64251407,2.20684454,1.829638132,1.874750461,13.54356425,14.39382771,-2805.806888,-2805.479471,-2805.834477,8.909474954,0.750735315,4.07936982,4.830105134,2.859499952,0.349711494,62.6
00007378_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,176.8950958,-42.5897789,-0.36213,-0.05799,-9.854064282,-1.577989086,-5.716026684,8.276075196,1.973940562,0.506600867,10.89968104,1.447918594,1.878027603,1.911882193,13.59195372,14.43095944,-3016.328977,-3015.981171,-3016.388981,9.464288188,1.632792846,3.915747671,5.548540517,3.931088575,0.254382465,62.1
00007379_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(Br)cc3)N=C12,173.3495178,-44.8761673,-0.32178,-0.0167,-8.756084292,-0.45443038,-4.605257336,8.301653912,1.27735963,0.782864885,11.80545145,2.545898584,1.830682072,1.865371747,13.54460819,14.38444899,-5180.910818,-5180.594298,-5180.935163,8.612952328,0.662461533,3.975245398,4.637706931,2.705282746,0.369647129,57.8
00007380_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,150.9920197,-54.44767761,-0.34543,-0.02292,-9.399633902,-0.623685288,-5.011659595,8.775948614,1.430998118,0.698812939,11.52987533,1.902348974,1.851392205,1.870698646,13.56531832,14.38977589,-2944.404138,-2944.067665,-2944.43509,9.155901392,0.842247253,4.15682707,4.999074322,3.00598794,0.332669332,38.3
00007381_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(Cl)cc3)N=C12,173.5072632,-44.90981674,-0.31932,-0.02106,-8.689144248,-0.573072084,-4.631108166,8.116072164,1.321277239,0.756843432,11.72013646,2.612838628,1.830690244,1.870317517,13.54461636,14.38939476,-3066.906318,-3066.592391,-3066.934821,8.542393168,0.775606534,3.883393317,4.658999851,2.794756781,0.35781289,61.3
00007382_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(F)cc3)N=C12,173.1322784,-45.09341812,-0.32506,-0.01597,-8.845337684,-0.434566058,-4.639951871,8.410771626,1.279856018,0.781337889,11.80044498,2.456645192,1.830860097,1.866368182,13.54478621,14.38544543,-2706.551559,-2706.231549,-2706.574963,8.707920114,0.636855606,4.035532254,4.67238786,2.704873476,0.36970306,57.8
00007383_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(O)cc3)N=C12,170.4933472,-44.02704239,-0.29722,-0.02437,-8.087772308,-0.663141818,-4.375457063,7.42463049,1.289264465,0.775636052,11.7817507,3.214210568,1.837272153,1.904080937,13.55119827,14.42315818,-2682.524699,-2682.23196,-2682.556685,7.965838025,0.87038384,3.547727092,4.418110932,2.751015468,0.363502136,57.2
00007384_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,158.2495117,-46.78047943,-0.3444,-0.03727,-9.37160616,-1.014168878,-5.192887519,8.357437282,1.613298424,0.619848123,11.27097809,1.930376716,1.845113236,1.869895342,13.55903935,14.38897259,-2811.819486,-2811.484666,-2811.858405,9.110920948,1.059040477,4.025940236,5.084980712,3.211303116,0.311400065,62.4
00007385_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccccc3)N=C12,156.4707947,-47.15472031,-0.32961,-0.01858,-8.969149554,-0.505587812,-4.737368683,8.463561742,1.325840274,0.754238666,11.71159637,2.332833322,1.828447066,1.87402916,13.54237318,14.39310641,-2607.300758,-2606.978217,-2607.326979,8.776792167,0.713510119,4.031641024,4.745151143,2.792468283,0.358106126,38.1
00007386_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-55.52981567,17.19085884,-0.3121,0.0331,-8.49267794,0.90069734,-3.7959903,9.39337528,0.767005572,1.303771493,13.51331696,2.809304936,1.76854445,2.527509206,13.48247057,15.04658645,-1262.52533,-1262.224824,-1262.499062,8.177188968,-0.714789055,4.445989012,3.731199957,1.565664364,0.638706496,49.4
00007387_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-93.24251556,-73.09988403,-0.30903,0.03173,-8.409138942,0.863417722,-3.77286061,9.272556664,0.767559461,1.302830662,13.51023231,2.892843934,1.749234875,2.319870227,13.46316099,14.83894747,-1298.198344,-1297.899344,-1298.172166,8.1362086,-0.712340029,4.424274315,3.711934285,1.557143066,0.642201749,48.2
00007388_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-65.59023285,-129.2756958,-0.31299,0.02957,-8.516896086,0.804641098,-3.856127494,9.321537184,0.797600168,1.25376102,13.3493506,2.78508679,1.740480657,2.30637368,13.45440677,14.82545093,-1314.235722,-1313.932735,-1314.212305,8.244700452,-0.637209354,4.440954903,3.803745549,1.628983014,0.613879943,46
00007389_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-52.7881813,-128.7810211,-0.3219,0.01131,-8.75934966,0.307760934,-4.225794363,9.067110594,0.984731454,1.015505289,12.5681957,2.542633216,1.727963197,1.811242557,13.44188931,14.3303198,-2637.703324,-2637.363906,-2637.701553,9.236038965,-0.048191389,4.642115177,4.593923788,2.273116345,0.439924689,46.3
00007390_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-49.17157364,-139.5678253,-0.32749,0.01467,-8.911461386,0.399191238,-4.256135074,9.310652624,0.972793557,1.027967335,12.60905427,2.39052149,1.72807049,1.867618938,13.4419966,14.38669618,-1755.113308,-1754.793831,-1755.102262,8.693416438,-0.300577124,4.496996781,4.196419657,1.957966482,0.510733973,45.2
00007392_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-74.17267609,-110.3783264,-0.33582,-0.00638,-9.138132348,-0.173608732,-4.65587054,8.964523616,1.209050888,0.827095046,11.95046624,2.163850528,1.786151352,1.827270546,13.50007747,14.34634779,-1933.090374,-1932.755678,-1933.105043,9.107546734,0.399164027,4.354191354,4.753355381,2.594556088,0.385422387,43.1
00007393_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-74.50519562,-132.4369659,-0.33112,0.00205,-9.010238768,0.05578337,-4.477227699,9.066022138,1.1055327,0.904541313,12.20438471,2.291744108,1.736351934,1.809487477,13.45027805,14.32856472,-2178.108226,-2177.775598,-2178.116269,9.051273559,0.21886129,4.416206134,4.635067425,2.432387594,0.411118689,38
00007394_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-78.21655273,-133.9276886,-0.3174,0.01513,-8.63689836,0.411708482,-4.112594939,9.048606842,0.934587911,1.069990301,12.74683247,2.665084516,1.728656097,1.811196028,13.44258221,14.33027327,-1556.631817,-1556.319442,-1556.622161,8.500161075,-0.262753278,4.381457177,4.118703898,1.935853886,0.516567912,35.7
00007396_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-64.45872498,-139.300766,-0.34324,-0.05545,-9.340040936,-1.50887213,-5.424456533,7.831168806,1.878693296,0.532284861,10.98388963,1.96194194,1.799082722,1.806604178,13.51300884,14.32568142,-1667.92439,-1667.586395,-1667.981419,9.197317143,1.551838931,3.822739106,5.374578037,3.778192583,0.26467682,39.5
00007397_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-74.64795685,-132.4916382,-0.31451,0.00897,-8.558257414,0.244086258,-4.157085578,8.802343672,0.981634048,1.018709571,12.57870139,2.743725462,1.730749905,1.79836456,13.44467602,14.31744181,-3832.502494,-3832.193808,-3832.50342,8.39977822,0.025197756,4.187290232,4.212487988,2.118918688,0.471938827,37.4
00007398_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-87.4567337,-122.1821671,-0.33333,-0.00024,-9.070375962,-0.006530736,-4.538453349,9.063845226,1.136248374,0.880089268,12.12421525,2.231606914,1.758269197,1.812812331,13.47219531,14.33188958,-1595.992443,-1595.667479,-1596.000891,8.84272539,0.229881907,4.306421741,4.536303648,2.389228462,0.418545156,37.4
00007399_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-60.20079803,-131.4958801,-0.30917,0.0182,-8.412948538,0.49524748,-3.958850529,8.908196018,0.879667302,1.136793419,12.96585588,2.889034338,1.726925799,1.808944618,13.44085191,14.32802186,-1718.494844,-1718.191108,-1718.484178,8.26508179,-0.290236792,4.277659291,3.987422499,1.858439055,0.53808598,46.9
00007400_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-60.5071373,-131.6243134,-0.31045,0.02353,-8.44777913,0.640284242,-3.903747444,9.088063372,0.838420876,1.192718393,13.14921377,2.854203746,1.726172274,1.811869253,13.44009839,14.3309465,-1358.13873,-1357.833262,-1358.120645,8.312211935,-0.492118169,4.402165052,3.910046883,1.73647131,0.57588052,46.7
00007401_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-61.06617737,-133.7185516,-0.29196,0.02771,-7.944640344,0.754027894,-3.595306225,8.698668238,0.743000336,1.345894411,13.65142287,3.357342532,1.727907871,1.838323951,13.44183399,14.3574012,-1334.116498,-1333.828571,-1334.093698,7.834896768,-0.62041992,4.227658344,3.607238424,1.538933375,0.64980071,46.6
00007402_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-60.72237396,-136.6817474,-0.33028,-0.03195,-8.987381192,-0.86940423,-4.928392711,8.117976962,1.496004166,0.668447336,11.43031743,2.314601684,1.761834668,2.009409871,13.47576078,14.52848712,-1463.403786,-1463.084863,-1463.436187,8.678341322,0.881676571,3.898332375,4.780008947,2.930546107,0.341233328,55.1
00007403_LB-C,N#C[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-63.46137238,-130.4859467,-0.31702,0.01998,-8.626558028,0.543683772,-4.041437128,9.1702418,0.890555256,1.122894951,12.9202878,2.675424848,1.727354065,1.820724498,13.44128018,14.33980174,-1258.884827,-1258.574209,-1258.872767,8.452350645,-0.328169484,4.390260065,4.062090581,1.879225791,0.532134033,40.4
00007404_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-55.90961838,17.38088989,-0.31902,0.03206,-8.680980828,0.872397484,-3.904291672,9.553378312,0.797806439,1.253436863,13.3482878,2.621002048,1.76179069,2.573745999,13.4757168,15.09282325,-1187.307865,-1186.997608,-1187.281099,8.44252733,-0.728340332,4.585433831,3.857093499,1.62222058,0.61643898,27.7
00007405_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-57.78359985,-83.43592072,-0.30945,0.03367,-8.42056773,0.916207838,-3.752179946,9.336775568,0.753946276,1.326354452,13.58735836,2.881415146,1.73648431,2.134469269,13.45041043,14.65354651,-1222.969036,-1222.669391,-1222.94016,8.153759953,-0.785756386,4.46975817,3.684001783,1.518188303,0.658679821,52.5
00007406_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-52.39109802,-114.9015121,-0.31483,0.03031,-8.566965062,0.824777534,-3.871093764,9.391742596,0.797794806,1.253455139,13.34834772,2.735017814,1.728780659,2.121095257,13.44270677,14.6401725,-1239.008484,-1238.702839,-1238.983442,8.317028353,-0.681427879,4.499228116,3.817800237,1.619788803,0.617364435,41.5
00007407_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-77.11488342,-123.3561935,-0.32895,0.01168,-8.95119003,0.317829152,-4.316680439,9.269019182,1.005161908,0.9948646,12.50052231,2.350792846,1.721506793,2.326889199,13.43543291,14.84596644,-2562.480052,-2562.159633,-2562.47821,8.719049577,-0.050123399,4.384586488,4.334463089,2.142456344,0.466753968,30.8
00007408_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-34.13700485,-119.5187836,-0.32303,0.01731,-8.790098542,0.471029334,-4.159534604,9.261127876,0.934104806,1.070543683,12.74864681,2.511884334,1.716882541,1.836482296,13.43080866,14.35555954,-1679.882818,-1679.568205,-1679.861677,8.561060188,-0.575276207,4.568168198,3.99289199,1.745030585,0.573055858,44.3
00007409_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-42.99075699,-120.3261032,-0.31506,0.02892,-8.573223684,0.786953688,-3.893134998,9.360177372,0.809626758,1.235137044,13.28828927,2.728759192,1.717457885,1.943442876,13.431384,14.46252012,-1382.151662,-1381.845956,-1382.124198,8.318688248,-0.74733389,4.533011069,3.785677179,1.580776165,0.632600631,44.9
00007410_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-94.17838287,-116.0782623,-0.33595,0.0001,-9.14166983,0.00272114,-4.569474345,9.14439097,1.141688706,0.8758955,12.11046539,2.160313046,1.776825062,1.822411844,13.49075118,14.34148909,-1857.866674,-1857.538211,-1857.874532,8.937938078,0.213827181,4.362055449,4.57588263,2.400095791,0.416650037,34.3
00007411_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-47.47212219,-114.9539948,-0.32148,0.01363,-8.747920872,0.370891382,-4.188514745,9.118812254,0.961948513,1.039556678,12.64705156,2.554062004,1.722050044,1.889511297,13.43597616,14.40858854,-2102.87447,-2102.562421,-2102.869453,8.491290159,-0.136519594,4.313904876,4.177385282,2.022593022,0.494414837,48.3
00007412_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-43.09457016,-120.1423264,-0.31957,0.01513,-8.695947098,0.411708482,-4.142119308,9.10765558,0.941908278,1.0616745,12.71956795,2.606035778,1.72199275,1.796899436,13.43591886,14.31597668,-1481.404566,-1481.089567,-1481.39616,8.571563789,-0.228739028,4.400151408,4.17141238,1.977282101,0.505744729,46.3
00007413_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-81.28947449,-124.0886612,-0.32405,0.01289,-8.81785417,0.350754946,-4.233549612,9.168609116,0.977407919,1.02311428,12.59314285,2.484128706,1.722464497,1.811502859,13.43639061,14.33058011,-1382.170408,-1381.852454,-1382.164916,8.651973476,-0.149445009,4.400709242,4.251264233,2.053447136,0.486985997,32.1
00007414_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,-64.98562622,-144.0682831,-0.32543,-0.04939,-8.855405902,-1.343971046,-5.099688474,7.511434856,1.731148777,0.577651103,11.13262922,2.446576974,1.785106475,1.826719812,13.49903259,14.34579706,-1592.691301,-1592.352037,-1592.741773,9.23184841,1.373413781,3.929217314,5.302631095,3.578053119,0.279481597,57.8
00007415_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-48.5450592,-115.1311722,-0.30624,0.02062,-8.333219136,0.561099068,-3.886060034,8.894318204,0.848938741,1.177941296,13.10076498,2.96876374,1.717065587,1.805109768,13.4309917,14.32418701,-3757.268225,-3756.967743,-3757.255594,8.176535895,-0.343707193,4.260121544,3.916414351,1.800218751,0.555488048,47.3
00007416_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-89.61679077,-118.4026337,-0.32599,0.00748,-8.870644286,0.203541272,-4.333551507,9.074185558,1.034785356,0.966383989,12.40714462,2.43133859,1.746838862,1.81880607,13.46076498,14.33788332,-1520.765083,-1520.447235,-1520.764886,8.649089067,-0.005360646,4.327224856,4.321864211,2.158255103,0.463337257,32
00007417_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-48.3483963,-115.0013123,-0.30778,0.01782,-8.375124692,0.484907148,-3.945108772,8.86003184,0.878319825,1.138537435,12.97157388,2.926858184,1.718520678,1.804730562,13.43244679,14.32380781,-1643.262991,-1642.960847,-1643.253353,8.221761242,-0.262263473,4.242012357,3.979748884,1.866849958,0.535661688,55.8
00007418_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-81.01355743,-124.021843,-0.30951,0.02467,-8.422200414,0.671305238,-3.875447588,9.093505652,0.8258143,1.210925992,13.20890994,2.879782462,1.717471748,1.805907503,13.43139786,14.32498475,-1282.912657,-1282.608531,-1282.894886,8.275694236,-0.483573789,4.379634013,3.896060223,1.732939924,0.577054049,45.7
00007419_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-50.77567291,-116.7147522,-0.28927,0.02949,-7.871441678,0.802464186,-3.534488746,8.673905864,0.720126025,1.388645828,13.7915894,3.430541198,1.718363084,1.836115947,13.4322892,14.35519319,-1258.886164,-1258.600802,-1258.861855,7.765099527,-0.661481923,4.213290725,3.551808802,1.4970894,0.667962782,45.6
00007420_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,-61.7146225,-129.9604492,-0.33079,-0.03232,-9.001259006,-0.879472448,-4.940365727,8.121786558,1.50257664,0.665523457,11.42073109,2.30072387,1.75436395,1.806097122,13.46829006,14.32517437,-1388.178703,-1387.852038,-1388.211455,8.889011981,0.891227773,3.998892104,4.890119877,2.9899872,0.334449592,36.5
00007421_LB-C,N#C[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-50.23310471,-116.5355606,-0.30748,0.02657,-8.366961272,0.723006898,-3.821977187,9.08996817,0.803496192,1.24456097,13.31918694,2.935021604,1.715298094,1.836086216,13.42922421,14.35516346,-1183.652964,-1183.351411,-1183.631878,8.205679304,-0.57377958,4.389729442,3.815949862,1.658584377,0.602923803,54.3
00007423_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccc3)N=C12,24.82156944,155.5239258,-0.32102,0.04484,-8.735403628,1.220159176,-3.757622226,9.955562804,0.709137448,1.410163859,13.86213929,2.566579248,1.67787193,1.7974004,13.39179804,14.31647765,-956.243299,-955.91665,-956.201248,8.888576599,-1.144266581,5.01642159,3.872155009,1.494450191,0.669142408,33.3
00007424_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccn3)N=C12,14.84037495,176.8275452,-0.3241,0.03286,-8.81921474,0.894166604,-3.962524068,9.713381344,0.808245678,1.237247568,13.29520892,2.482768136,1.66983277,2.483018587,13.38375888,15.00209583,-972.287017,-971.969637,-972.254553,8.636354132,-0.88339089,4.759872511,3.876481621,1.578520194,0.633504724,30.9
00007425_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-5.706467628,136.517395,-0.32902,0.01243,-8.953094828,0.338237702,-4.307428563,9.29133253,0.998454246,1.001548147,12.52243525,2.348888048,1.666246739,2.351861225,13.38017285,14.87093847,-2295.757595,-2295.438518,-2295.749981,8.682531878,-0.2071876,4.444859739,4.237672139,2.020071072,0.495032088,35.7
00007426_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,4.540843487,120.6787949,-0.33669,0.01505,-9.161806266,0.40953157,-4.376137348,9.571337836,1.000412817,0.999587354,12.51600651,2.14017661,1.658846531,1.728428949,13.37277265,14.24750619,-1413.166482,-1412.814624,-1413.154323,9.574548781,-0.330863413,4.952706097,4.621842684,2.15654123,0.463705486,41
00007427_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(F)cccc3F)N=C12,0.420913398,136.504425,-0.32556,0.02888,-8.858943384,0.785865232,-4.036539076,9.644808616,0.844684864,1.183873469,13.12021444,2.443039492,1.653029158,2.408066324,13.36695527,14.92714357,-1115.425079,-1115.107654,-1115.398832,8.637578645,-0.714217616,4.67589813,3.961680515,1.678277848,0.595848894,35.2
00007428_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,13.87226868,128.0059662,-0.33739,0.00176,-9.180854246,0.047892064,-4.566481091,9.22874631,1.129771523,0.885134719,12.14075747,2.12112863,1.722380495,1.772481379,13.43630661,14.29155862,-1591.132904,-1590.803556,-1591.137614,8.962020167,0.128165694,4.416927237,4.545092931,2.3384888,0.427626594,37.7
00007429_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-5.217590332,136.7239532,-0.32404,0.01113,-8.817582056,0.302862882,-4.257359587,9.120444938,0.993652765,1.00638778,12.53830267,2.48440082,1.662211342,1.77016254,13.37613746,14.28923979,-1836.148703,-1835.820751,-1836.14561,8.924033053,-0.08416486,4.504098957,4.419934096,2.168670982,0.461111901,36.9
00007430_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,1.010578156,135.9718018,-0.32153,0.01369,-8.749281442,0.372524066,-4.188378688,9.121805508,0.961570383,1.039965475,12.64839186,2.552701434,1.661894019,1.7462807,13.37582013,14.26535795,-1214.67911,-1214.3612,-1214.671719,8.650776174,-0.201119457,4.425947816,4.224828358,2.016423984,0.495927448,36.4
00007431_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(F)cc(F)c3)N=C12,0.477093488,136.509903,-0.32358,0.01531,-8.805064812,0.416606534,-4.194229139,9.221671346,0.953816147,1.048420078,12.67611147,2.496918064,1.659803163,1.765415703,13.37372928,14.28449295,-1115.437283,-1115.118469,-1115.428013,8.67537528,-0.252249678,4.463812479,4.211562801,1.986783866,0.503326012,35.5
00007432_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,2.823981047,144.5929413,-0.34961,-0.05095,-9.513377554,-1.38642083,-5.449899192,8.126956724,1.827338462,0.547243995,11.03293525,1.788605322,1.737516685,1.98688233,13.4514428,14.50595958,-1325.965824,-1325.627818,-1326.01745,9.197616468,1.404815736,3.896400366,5.301216102,3.606263413,0.277295329,39.7
00007433_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Br)cc3)N=C12,-2.828206062,140.6788483,-0.30729,0.01926,-8.361791106,0.524091564,-3.918849771,8.88588267,0.864145077,1.157213096,13.03280466,2.94019177,1.655557736,1.753301665,13.36948385,14.27237891,-3490.549285,-3490.246777,-3490.537859,8.231666191,-0.310917456,4.271291824,3.960374367,1.836044665,0.54464906,40.1
00007434_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,12.15833378,132.7586212,-0.32597,0.00816,-8.870100058,0.222045024,-4.324027517,9.092145082,1.028206974,0.972566832,12.42741594,2.431882818,1.688064832,1.771598316,13.40199095,14.29067556,-1254.031943,-1253.712804,-1254.029589,8.684218985,-0.064055636,4.37413731,4.310081674,2.12348204,0.470924633,34.9
00007435_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Cl)cc3)N=C12,-1.265090227,140.8817596,-0.30814,0.01919,-8.384920796,0.522186766,-3.931367015,8.907107562,0.867601884,1.152602384,13.01768779,2.91706208,1.658271919,1.754134321,13.37219803,14.27321157,-1376.538668,-1376.234962,-1376.504369,8.264265448,-0.933323809,4.598794628,3.66547082,1.460782381,0.684564664,40.9
00007436_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(F)cc3)N=C12,-1.470393896,140.8125458,-0.30866,0.02658,-8.399070724,0.723279012,-3.837895856,9.122349736,0.807327335,1.23865495,13.29982323,2.902912152,1.654319014,1.759406414,13.36824513,14.27848366,-1016.180702,-1015.875865,-1016.159847,8.295041542,-0.567493747,4.431267644,3.863773897,1.68447834,0.5936556,40.1
00007437_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(O)cc3)N=C12,-2.320675373,143.1555786,-0.28983,0.03465,-7.886680062,0.94287501,-3.471902526,8.829555072,0.682599919,1.464986989,14.04188462,3.415302814,1.658549318,1.789034929,13.37247543,14.30811217,-992.16062,-991.873851,-992.132334,7.803385967,-0.76970166,4.286543814,3.516842153,1.442674946,0.693156835,34.6
00007438_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,0.723856926,143.7839661,-0.3346,-0.03158,-9.10493444,-0.859336012,-4.982135226,8.245598428,1.505146754,0.664387042,11.41700519,2.197048436,1.697680193,1.75298825,13.41160631,14.2720655,-1121.450303,-1121.123188,-1121.481559,8.901257111,0.850519518,4.025368796,4.875888315,2.953056982,0.338632138,43.2
00007439_LB-C,N#C[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccccc3)N=C12,-2.753876448,142.3937683,-0.30855,0.02971,-8.39607747,0.808450694,-3.793813388,9.204528164,0.781844532,1.27902666,13.43218755,2.905905406,1.65295273,1.7874108,13.36687884,14.30648805,-916.927028,-916.623549,-916.878482,8.258088461,-1.321004624,4.789546542,3.468541918,1.255941761,0.796215263,36.9
00007440_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(C3CCCCC3)N=C12,12.57981205,153.9575958,-0.30887,0.04715,-8.404785118,1.28301751,-3.560883804,9.687802628,0.654425671,1.528057417,14.24866988,2.897197758,1.6873879,1.836894607,13.40131401,14.35597185,-1031.456753,-1031.150497,-1031.409788,8.333654518,-1.277983401,4.80581896,3.527835559,1.294849414,0.772290576,44.5
00007441_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,20.5792923,-25.9365139,-0.31125,0.04184,-8.46954825,1.138524976,-3.665511637,9.608073226,0.699202392,1.430201057,13.92783405,2.832434626,1.657212941,1.801867422,13.37113906,14.32094467,-1067.139237,-1066.828472,-1067.100082,8.456350721,-1.065462367,4.760906544,3.695444177,1.434212953,0.697246527,30.6
00007442_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,37.21671677,-20.75588608,-0.31616,0.0329,-8.603156224,0.89525506,-3.853950582,9.498411284,0.781864179,1.278994519,13.43208217,2.698826652,1.650743904,1.778584431,13.36467002,14.29766168,-1083.180237,-1082.866874,-1083.149361,8.527045938,-0.840179186,4.683612562,3.843433376,1.576985705,0.634121157,33.4
00007443_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,51.77507019,-43.54547882,-0.31815,0.01024,-8.65730691,0.278644736,-4.189331087,8.935951646,0.982015999,1.018313349,12.57740232,2.644675966,1.637781755,1.757739393,13.35170787,14.27681664,-2406.638652,-2406.32259,-2406.637174,8.600489507,-0.040218449,4.320353978,4.280135529,2.120145738,0.471665689,30
00007444_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,31.39608002,-71.29337311,-0.31859,0.01233,-8.669279926,0.335516562,-4.166881682,9.004796488,0.964091913,1.037245501,12.63947404,2.63270295,1.641299389,1.760273515,13.3552255,14.27935076,-1524.052016,-1523.733954,-1524.022358,8.654912307,-0.807035701,4.730974004,3.923938303,1.627285607,0.614520276,29.2
00007446_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-1.895489812,-51.86093521,-0.31735,-0.00401,-8.63553779,-0.109117714,-4.372327752,8.526420076,1.121059589,0.892013243,12.16330968,2.666445086,1.70433121,1.802882642,13.41825733,14.32195989,-1702.027659,-1701.711747,-1702.038153,8.596407797,0.285556432,4.155425683,4.440982114,2.37308084,0.421393146,36.3
00007447_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,48.04013062,-41.30532837,-0.3134,0.01132,-8.52805276,0.308033048,-4.110009856,8.836085808,0.955863342,1.046174653,12.66874952,2.773930116,1.640745552,1.727274184,13.35467167,14.24635143,-1947.038544,-1946.718714,-1947.034998,8.703022062,-0.096491624,4.399756843,4.303265219,2.104444882,0.475184695,45.3
00007448_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,44.76716614,-50.39184189,-0.31708,0.00817,-8.628190712,0.222317138,-4.202936787,8.85050785,0.99794712,1.002057103,12.52410394,2.673792164,1.640492919,1.738620105,13.35441903,14.25769735,-1325.573675,-1325.250972,-1325.541506,8.781200414,-0.875363527,4.82828197,3.952918444,1.6181288,0.617997776,33.1
00007449_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,44.72232437,-50.35914612,-0.31585,0.00917,-8.59472069,0.249528538,-4.172596076,8.844249228,0.98428694,1.015963902,12.56969933,2.707262186,1.640918166,1.76754933,13.35484428,14.28662658,-1226.332758,-1226.008617,-1226.329274,8.820330407,-0.094804518,4.457567463,4.362762945,2.134987375,0.468386845,33.2
00007450_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,43.16176605,-58.86732101,-0.32033,-0.05362,-8.716627762,-1.459075268,-5.087851515,7.257552494,1.783399642,0.560726814,11.07714057,2.585355114,1.718675073,1.784607931,13.43260119,14.30368518,-1436.860124,-1436.540442,-1436.914335,8.698994775,1.475157205,3.611918785,5.08707599,3.582353822,0.279146073,35.3
00007451_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,46.58454514,-40.15864944,-0.31108,0.0148,-8.464922312,0.40272872,-4.031096796,8.867651032,0.91623708,1.091420574,12.81709463,2.837060564,1.64134409,1.730672115,13.3552702,14.24974936,-3601.437188,-3601.130379,-3601.407465,8.348702423,-0.808804442,4.578753432,3.76994899,1.552007069,0.644326962,30.8
00007452_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,14.12898445,-50.30723953,-0.31407,0.00893,-8.546284398,0.242997802,-4.151643298,8.7892822,0.980520461,1.01986653,12.58249464,2.755698478,1.668063829,1.788229265,13.38198994,14.30730651,-1364.922565,-1364.61055,-1364.919429,8.490364971,-0.08533495,4.287849961,4.20251501,2.05943918,0.485569086,44.2
00007453_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,46.77252579,-40.30105591,-0.31141,0.0161,-8.473902074,0.43810354,-4.017899267,8.912005614,0.905717255,1.104097327,12.85865715,2.828080802,1.638522765,1.732325045,13.35244888,14.25140229,-1487.43378,-1487.126438,-1487.424465,8.363206099,-0.253474191,4.308340145,4.054865954,1.908152253,0.524067196,30.9
00007454_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,46.12158585,-39.44318008,-0.31212,0.02265,-8.493222168,0.61633821,-3.938441979,9.109560378,0.851376168,1.174568936,13.08970822,2.808760708,1.637779254,1.734415108,13.35170537,14.25349235,-1127.077107,-1126.767827,-1127.060669,8.415941792,-0.447300993,4.431621393,3.984320399,1.791083628,0.558321222,33.5
00007455_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,43.83048248,-38.68167877,-0.2913,0.03408,-7.92668082,0.927364512,-3.499658154,8.854045332,0.691639061,1.445840839,13.97911128,3.375302056,1.642157123,1.773538434,13.35608324,14.29261568,-1103.055937,-1102.767483,-1103.01028,7.849237176,-1.24239089,4.545814033,3.303423143,1.200291563,0.833130908,34
00007456_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,43.47674942,-39.10794067,-0.32321,-0.03069,-8.794996594,-0.835117866,-4.81505723,7.959878728,1.456352347,0.686647021,11.48998766,2.506986282,1.677886661,1.761979071,13.39181278,14.28105632,-1232.348167,-1232.026157,-1232.378381,8.762342914,0.82216524,3.970088837,4.792254077,2.892340711,0.345740734,31
00007457_LB-C,N#C[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccccc3)N=C12,45.6485939,-38.12500381,-0.313,0.02468,-8.5171682,0.671577352,-3.922795424,9.188745552,0.837346287,1.194249041,13.15423221,2.784814676,1.640249931,1.762042666,13.35417605,14.28111991,-1027.822776,-1027.514315,-1027.781269,8.393655655,-1.12946358,4.761559618,3.632096038,1.385273176,0.721879278,31
00007458_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(C3CCCCC3)N=C12,17.07182503,151.7279968,-0.31839,0.03664,-8.663837646,0.997025696,-3.833405975,9.660863342,0.760542865,1.314850281,13.54964033,2.63814523,1.683409231,2.592338954,13.39733535,15.1114162,-956.246158,-955.93497,-956.211532,8.467861143,-0.942221936,4.70504154,3.762819603,1.504642547,0.664609679,32.2
00007459_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,5.527059555,-10.32909393,-0.32389,0.03534,-8.813500346,0.961650876,-3.925924735,9.775151222,0.788370669,1.268438869,13.39747399,2.48848253,1.656136481,2.482066047,13.3700626,15.00114329,-991.923152,-991.605753,-991.8897,8.636871149,-0.910275753,4.773573451,3.863297698,1.563301503,0.639671873,28.5
00007460_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,37.55534363,-16.48742485,-0.32696,0.03149,-8.897039344,0.856886986,-4.020076179,9.75392633,0.828436259,1.207093471,13.19634448,2.404943532,1.648751506,1.768279156,13.36267762,14.2873564,-1007.962629,-1007.626306,-1007.93049,9.151819682,-0.874547185,5.013183433,4.138636249,1.708326678,0.585368134,27
00007461_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,54.74835587,-43.2345047,-0.32989,0.01277,-8.976768746,0.347489578,-4.314639584,9.324258324,0.998262494,1.00174053,12.52306601,2.32521413,1.637916068,2.310373992,13.35184218,14.82945124,-2331.426692,-2331.104747,-2331.391421,8.760574173,-0.959773289,4.860173731,3.900400442,1.565080226,0.638944882,31.8
00007462_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,27.23114586,-68.36161804,-0.32318,0.01395,-8.794180252,0.37959903,-4.207290611,9.173779282,0.964776552,1.036509436,12.63706075,2.507802624,1.62770138,1.771895776,13.34162749,14.29097302,-1448.833635,-1448.516027,-1448.822653,8.642558331,-0.298835595,4.470696963,4.171861368,1.946500447,0.513742497,49.4
00007463_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,27.91330147,-51.77296829,-0.31632,0.02802,-8.607510048,0.762463428,-3.92252331,9.369973476,0.821036962,1.217971962,13.23201114,2.694472828,1.621449144,2.001699507,13.33537526,14.52077675,-1151.102734,-1150.793638,-1151.077606,8.410934894,-0.683768059,4.547351477,3.863583418,1.641315489,0.609267388,43.7
00007464_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-2.590909481,-48.03201294,-0.33825,-0.00004,-9.20425605,-0.001088456,-4.602672253,9.203167594,1.150940242,0.86885484,12.0873816,2.097726826,1.697711963,1.74874253,13.41163808,14.26781978,-1626.813377,-1626.482625,-1626.819942,9.000224973,0.178642841,4.410791066,4.589433907,2.387656009,0.4188208,33.2
00007465_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,57.8204155,-31.2481041,-0.32225,0.01273,-8.76887365,0.346401122,-4.211236264,9.115274772,0.9727908,1.027970248,12.60906382,2.533109226,1.631628158,1.885955961,13.34555427,14.40503321,-1871.8254,-1871.509548,-1871.820459,8.594775113,-0.134451527,4.36461332,4.230161793,2.049926016,0.487822483,46.9
00007466_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,28.2697258,-55.36338043,-0.32206,0.01231,-8.763703484,0.334972334,-4.214365575,9.098675818,0.976014398,1.024575049,12.59793219,2.538279392,1.633208864,1.720735341,13.34713498,14.23981259,-1250.358181,-1250.039578,-1250.351748,8.669633674,-0.175050936,4.422342305,4.247291369,2.039584764,0.490295877,31.2
00007467_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,11.14625645,-41.05147552,-0.32429,0.01311,-8.824384906,0.356741454,-4.233821726,9.18112636,0.976200833,1.024379375,12.59729064,2.47759797,1.631151576,1.738573567,13.34507769,14.25765081,-1151.122222,-1150.803045,-1151.115464,8.685253018,-0.183894641,4.434573829,4.250679188,2.037205181,0.490868573,32
00007468_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,29.69386864,-39.23836899,-0.34711,-0.05094,-9.445349054,-1.386148716,-5.415748885,8.059200338,1.819680288,0.549547086,11.04048626,1.856633822,1.712509327,1.7199303,13.42643544,14.23900755,-1361.644797,-1361.302183,-1361.696391,9.3230066,1.403944972,3.959530814,5.363475786,3.632611268,0.275284066,33.3
00007469_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,60.94637299,-27.14996147,-0.31035,0.01511,-8.44505799,0.411164254,-4.016946868,8.856222244,0.910990132,1.097706731,12.83770468,2.856924886,1.627307164,1.723364837,13.34123328,14.24244208,-3526.218425,-3525.912829,-3526.210994,8.315694994,-0.202207913,4.258951454,4.056743541,1.932068061,0.51758011,45.5
00007470_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,9.210993767,-45.78948975,-0.32656,0.00772,-8.886154784,0.210072008,-4.338041388,9.096226792,1.03441809,0.9667271,12.40826956,2.415828092,1.661213547,1.747284898,13.37513966,14.26636214,-1289.711838,-1289.391969,-1289.709918,8.704083307,-0.052245888,4.378164597,4.325918709,2.137148143,0.467913281,30.9
00007471_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,60.98505783,-27.29554749,-0.31072,0.01645,-8.455126208,0.44762753,-4.003749339,8.902753738,0.900283735,1.110760932,12.88050471,2.846856668,1.627239744,1.724842499,13.34116586,14.24391974,-1412.21501,-1411.908855,-1412.205463,8.330906167,-0.259787236,4.295346701,4.035559466,1.895742222,0.527497878,45.6
00007472_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,60.96029282,-27.00455856,-0.31211,0.02328,-8.492950054,0.633481392,-3.929734331,9.126431446,0.846048754,1.181964981,13.1139572,2.809032822,1.625968335,1.727827571,13.33989445,14.24690482,-1051.858898,-1051.55083,-1051.841643,8.382961575,-0.469532707,4.426247141,3.956714434,1.768494688,0.565452646,45.4
00007473_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,59.03934479,-22.3842926,-0.2898,0.03617,-7.88586372,0.984236338,-3.450813691,8.870100058,0.671250327,1.489757188,14.1230972,3.416119156,1.628308513,1.766500891,13.34223463,14.28557814,-1027.837413,-1027.550857,-1027.806995,7.797589938,-0.827716365,4.312653152,3.484936787,1.408040941,0.710206622,45.4
00007474_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,34.55073166,-30.95006752,-0.32646,-0.03129,-8.883433644,-0.851444706,-4.867439175,8.031988938,1.474850395,0.678034873,11.46175152,2.418549232,1.669497537,1.825969231,13.38342365,14.34504648,-1157.127088,-1156.808142,-1157.158,8.678967184,0.841158797,3.918904194,4.760062991,2.890884614,0.345914879,51.8
00007475_LB-C,N#C[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccccc3)N=C12,59.49126816,-23.24129295,-0.3096,0.02645,-8.42464944,0.71974153,-3.852453955,9.14439097,0.811503004,1.232281329,13.27892641,2.877333436,1.624438626,1.762206946,13.33836474,14.28128419,-952.607122,-952.302495,-952.585517,8.289327148,-0.587902297,4.438614722,3.850712425,1.670339409,0.59868072,30.8
00007476_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-17.6736145,139.2278442,-0.31863,0.0329,-8.670368382,0.89525506,-3.887556661,9.565623442,0.789969252,1.265872054,13.38905833,2.631614494,1.655540956,2.588869886,13.36946707,15.10794713,-916.926599,-916.615541,-916.896327,8.464323661,-0.823743501,4.644033581,3.82029008,1.571329755,0.636403656,32.7
00007477_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,59.19680023,-26.82428932,-0.32063,0.03559,-8.724791182,0.968453726,-3.878168728,9.693244908,0.775807938,1.28897882,13.4648171,2.577191694,1.62343527,2.487473724,13.33736138,15.00655097,-952.602261,-952.288864,-952.569954,8.527971126,-0.8791187,4.703544913,3.824426213,1.554809843,0.643165468,33.3
00007478_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,65.9410553,-37.62203598,-0.32338,0.03225,-8.799622532,0.87756765,-3.961027441,9.677190182,0.810655681,1.233569349,13.28314937,2.502360344,1.614537392,2.415202216,13.32846351,14.93427946,-968.642345,-968.325617,-968.611621,8.618612299,-0.836043054,4.727327676,3.891284623,1.601549232,0.624395417,31.6
00007479_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,53.76386642,-83.2193222,-0.33243,0.0115,-9.045885702,0.3129311,-4.366477301,9.358816802,1.018618295,0.98172201,12.45743248,2.256097174,1.598380602,2.278375898,13.31230672,14.79745314,-2292.106729,-2291.783256,-2292.10418,8.802153192,-0.069361859,4.435757525,4.366395667,2.149059209,0.465319892,30.5
00007480_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,42.00469208,-89.38323975,-0.33556,0.0142,-9.131057384,0.38640188,-4.372327752,9.517459264,1.004325285,0.995693343,12.50323945,2.170925492,1.597408916,2.09452182,13.31133503,14.61359907,-1409.516126,-1409.187269,-1409.504769,8.94865937,-0.30903987,4.62884962,4.31980975,2.015701287,0.496105254,34.4
00007481_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,48.46546936,-85.26237488,-0.32906,0.02651,-8.954183284,0.721374214,-4.116404535,9.675557498,0.875649093,1.142009976,12.9829591,2.347799592,1.591257804,2.354826362,13.30518392,14.87390361,-1111.78552,-1111.463563,-1111.76109,8.76090071,-0.664774502,4.712837606,4.048063104,1.738529551,0.575198736,29.7
00007482_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,13.5909338,-62.65174866,-0.33918,-0.00044,-9.229562652,-0.011973016,-4.620767834,9.217589636,1.158192989,0.863413965,12.06954292,2.072420224,1.670728523,1.72365483,13.38465464,14.24273208,-1587.492918,-1587.161834,-1587.499805,9.009259158,0.187404912,4.410927123,4.598332035,2.396849564,0.417214336,38.4
00007483_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,50.28504562,-76.41209412,-0.32561,0.00867,-8.860303954,0.235922838,-4.312190558,9.096226792,1.022126418,0.978352563,12.44638527,2.441678922,1.602234382,1.711778966,13.3161605,14.23085621,-1832.507785,-1832.189871,-1832.506686,8.65088502,-0.029905329,4.340395174,4.310489845,2.140395282,0.467203422,32
00007484_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,47.95746231,-85.26797485,-0.32236,0.01156,-8.771866904,0.314563784,-4.22865156,9.086430688,0.983966897,1.016294352,12.57078276,2.530115972,1.600698619,1.695069913,13.31462473,14.21414716,-1211.037695,-1210.71887,-1211.032026,8.675674605,-0.154261427,4.414968016,4.260706589,2.055917571,0.486400824,36
00007485_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,48.33068085,-85.26474762,-0.32487,0.01253,-8.840167518,0.340958842,-4.249604338,9.18112636,0.983492456,1.016784617,12.57239016,2.461815358,1.598983082,1.715909331,13.3129092,14.23498658,-1111.796682,-1111.47655,-1111.789946,8.711239905,-0.18329599,4.447267948,4.263971957,2.044115293,0.489209196,36.1
00007486_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C12,44.6318512,-63.60824966,-0.34717,-0.05077,-9.446981738,-1.381522778,-5.414252258,8.06545896,1.817263448,0.550277947,11.04288249,1.855001138,1.686215399,1.696269493,13.40014151,14.21534674,-1322.324358,-1321.981352,-1322.375758,9.333673468,1.39866596,3.967503754,5.366169714,3.628954021,0.275561496,38.3
00007487_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,50.96985626,-75.58855438,-0.30831,0.01659,-8.389546734,0.451437126,-3.969054804,8.84098386,0.89093003,1.122422599,12.91873913,2.912436142,1.594316203,1.703214852,13.30824232,14.2222921,-3486.90117,-3486.597537,-3486.891863,8.262279016,-0.2532565,4.257767758,4.004511258,1.883159361,0.531022504,35.8
00007488_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,23.26927185,-62.5334053,-0.32708,0.00719,-8.900304712,0.195649966,-4.352327373,9.095954678,1.041273524,0.960362457,12.38740218,2.401678164,1.631270527,1.722615133,13.34519664,14.24169238,-1250.391348,-1250.07114,-1250.389948,8.713307971,-0.03809596,4.375701966,4.337606006,2.149920859,0.4651334,35.7
00007489_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,50.44630051,-75.54302979,-0.30925,0.01674,-8.41512545,0.455518836,-3.979803307,8.870644286,0.892766853,1.120113271,12.91116767,2.886857426,1.594738526,1.703533537,13.30866464,14.22261078,-1372.898363,-1372.59362,-1372.887665,8.29248367,-0.291107557,4.291795614,4.000688056,1.864662995,0.536289937,31.3
00007490_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,50.27802277,-74.98118591,-0.31039,0.02192,-8.446146446,0.596473888,-3.924836279,9.042620334,0.851763054,1.174035427,13.08795904,2.85583643,1.592860628,1.707518989,13.30678674,14.22659624,-1012.542242,-1012.235812,-1012.524439,8.338389302,-0.484444554,4.411416928,3.926972374,1.747863813,0.572126954,31.3
00007491_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,53.29563141,-66.99692535,-0.29087,0.03089,-7.914979918,0.840560146,-3.537209886,8.755540064,0.71451068,1.399559205,13.82737044,3.387002958,1.597828773,1.743832328,13.31175489,14.26290957,-988.51945,-988.231672,-988.493282,7.830842269,-0.712067915,4.271455092,3.559387177,1.483011855,0.674303443,35.4
00007492_LB-C,N#C[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C12,50.68862915,-65.46590424,-0.33499,-0.03132,-9.115546886,-0.852261048,-4.983903967,8.263285838,1.502991621,0.665339704,11.42012863,2.18643599,1.641813726,1.704742954,13.35573984,14.2238202,-1117.809566,-1117.481989,-1117.840529,8.913828778,0.842546578,4.0356411,4.878187678,2.948319044,0.339176319,35.9
00007494_LB-C,N#C[C@H]1CCN2[C]SC=C12,8.160496712,-188.2899933,-0.32067,0.03275,-8.725879638,0.89117335,-3.917353144,9.617052988,0.797835661,1.253390954,13.34813728,2.576103238,1.280205525,1.518142971,12.99413164,14.03722022,-777.990449,-777.646504,-777.956238,9.359224973,-0.930929205,5.145077089,4.214147884,1.725828601,0.579431816,23.6
00007495_LB-C,N#C[C@H]1C[C@H](C(F)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-20.56055832,-17.32324982,-0.30514,0.02753,-8.303286596,0.749129842,-3.777078377,9.052416438,0.787984135,1.269061084,13.39951401,2.99869628,1.618357319,2.393035056,13.33228343,14.9121123,-1378.658671,-1378.363856,-1378.634657,8.022328891,-0.65345456,4.337891725,3.684437166,1.56470909,0.639096434,54
00007496_LB-C,N#C[C@H]1C[C@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]SC=C12,159.2168884,-11.22256184,-0.35449,-0.01972,-9.646169186,-0.536608808,-5.091388997,9.109560378,1.422804221,0.702837386,11.54307005,1.65581369,1.762928038,1.924217009,13.47685415,14.44329425,-2703.056892,-2702.714561,-2703.083362,9.315305773,0.720285758,4.297510008,5.017795766,2.929402643,0.341366525,32.7
00007497_LB-C,N#C[C@H]1C[C@H](C(O)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-18.29335403,-14.09549141,-0.31303,0.02782,-8.517984542,0.757021148,-3.880481697,9.27500569,0.811758974,1.231892757,13.27765242,2.783998334,1.629580179,2.348624187,13.34350629,14.86770143,-1354.637952,-1354.33484,-1354.613829,8.248101877,-0.656420602,4.45226124,3.795840637,1.618099811,0.618008848,42.9
00007498_LB-C,N#C[C@H]1C[C@H](C(c2ccccc2)c2ccccc2)N2[C]SC=C12,-19.12998581,-13.05132198,-0.32023,0.02781,-8.713906622,0.756749034,-3.978578794,9.470655656,0.835691308,1.196614098,13.16198638,2.588076254,1.621509832,2.566535779,13.33543595,15.08561302,-1279.415996,-1279.104737,-1279.390781,8.469793153,-0.686135451,4.577964302,3.891828851,1.654264953,0.604498087,26.9
00007499_LB-C,N#C[C@H]1C[C@H](C2CCCCC2)N2[C]SC=C12,-78.09062195,146.4936676,-0.31678,0.03874,-8.620027292,1.054169636,-3.782928828,9.674196928,0.739624727,1.352037005,13.67156222,2.681955584,1.544947171,2.603681589,13.25887329,15.12275883,-1012.682495,-1012.373211,-1012.646823,8.416050638,-0.970685061,4.693367849,3.722682788,1.476377687,0.677333455,32.6
00007500_LB-C,N#C[C@H]1C[C@H](COc2ccccc2)N2[C]SC=C12,90.35488129,-38.19689178,-0.30805,0.03319,-8.38247177,0.903146366,-3.739662702,9.285618136,0.753050412,1.327932346,13.59253171,2.919511106,1.520984478,1.710811482,13.23491059,14.22988873,-1123.578534,-1123.271128,-1123.530027,8.364947628,-1.31994338,4.842445504,3.522502124,1.281173036,0.780534691,31.1
00007501_LB-C,N#C[C@H]1C[C@H](Cc2ccccc2)N2[C]SC=C12,87.53844452,-36.06331253,-0.31846,0.03273,-8.665742444,0.890629122,-3.887556661,9.556371566,0.79073405,1.264647702,13.38504412,2.636240432,1.506067571,2.56604411,13.21999369,15.08512136,-1048.362959,-1048.05061,-1048.33168,8.499453579,-0.851145381,4.67529948,3.824154099,1.563980515,0.639394155,28.6
00007502_LB-C,N#C[C@H]1C[C@H](c2ccccc2)N2[C]SC=C12,127.3222961,-98.25507355,-0.32167,0.02702,-8.753091038,0.735252028,-4.008919505,9.488343066,0.846904222,1.180771065,13.11004277,2.548891838,1.460157317,1.592962368,13.17408343,14.11203961,-1009.043456,-1008.705284,-1009.017242,9.202133561,-0.71331964,4.9577266,4.244406961,1.816860015,0.550400136,26.1
00007503_LB-C,N#C[C@H]1[C@H](C#N)N(C2CCCCC2)[C]N1C1CCCCC1,55.26331329,101.6303558,-0.31397,0.05358,-8.543563258,1.457986812,-3.542788223,10.00155007,0.627470157,1.593701291,14.46389255,2.758419618,1.669029853,1.929813541,13.38295597,14.44889079,-881.235222,-880.916888,-881.183386,8.662313808,-1.41053013,5.036421969,3.625891839,1.30520156,0.766165189,40.1
00007504_LB-C,N#C[C@H]1[C@H](C#N)N(Cc2ccccc2)[C]N1Cc1ccccc1,56.02129364,-19.52371216,-0.32095,0.02938,-8.73349883,0.799470932,-3.967013949,9.532969762,0.825409084,1.211520469,13.21085901,2.568484046,1.620374028,1.881134309,13.33430014,14.40021155,-952.578665,-952.264968,-952.551325,8.536134546,-0.743959676,4.640047111,3.896087435,1.635705084,0.611357151,32.1
00007505_LB-C,N#C[C@H]1[C@H](C#N)N(Cc2ccccn2)[C]N1Cc1ccccn1,66.75531006,-37.04685974,-0.31693,0.01905,-8.624109002,0.51837717,-4.052865916,9.142486172,0.898318128,1.113191383,12.88847329,2.677873874,1.606633451,2.123009831,13.32055957,14.64208708,-984.656164,-984.346199,-984.639234,8.434581601,-0.460689002,4.447635302,3.9869463,1.786987884,0.559600884,30.5
00007506_LB-C,N#C[C@H]1[C@H](C#N)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,46.06972885,-126.3104248,-0.3369,-0.00139,-9.16752066,-0.037823846,-4.602672253,9.129696814,1.160202376,0.861918594,12.06464014,2.134462216,1.568225365,1.639422992,13.28215148,14.15850024,-3631.591112,-3631.251724,-3631.593378,9.235222623,0.061661032,4.586780795,4.648441828,2.355465891,0.424544462,38.1
00007507_LB-C,N#C[C@H]1[C@H](C#N)N(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,25.13033295,-118.3841705,-0.35391,-0.00403,-9.630386574,-0.109661942,-4.870024258,9.520724632,1.245553106,0.802856173,11.87099569,1.671596302,1.577339967,1.814732938,13.29126608,14.33381018,-1866.409671,-1866.064402,-1866.41629,9.395252867,0.180112257,4.607570305,4.787682562,2.487417749,0.402023343,36.7
00007508_LB-C,N#C[C@H]1[C@H](C#N)N(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,47.73790359,-99.4643631,-0.33168,0.01532,-9.025477152,0.416878648,-4.304299252,9.4423558,0.981057717,1.019308021,12.58066349,2.276505724,1.562856171,1.667434999,13.27678229,14.18651224,-1270.9495,-1270.619997,-1270.935928,8.966237934,-0.369313121,4.667775527,4.298462407,1.979184619,0.505258575,36.8
00007509_LB-C,N#C[C@H]1[C@H](C#N)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,9.846954346,-103.5396118,-0.34104,-0.02859,-9.280175856,-0.777973926,-5.029074891,8.50220193,1.487355538,0.672334203,11.44306107,2.02180702,1.726061779,1.760052623,13.43998789,14.27912987,-2222.355611,-2222.023577,-2222.392416,9.035109988,1.001515577,4.016797205,5.018312782,3.134769058,0.319002766,43.9
00007511_LB-C,N#C[C@H]1[C@H](C#N)N(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,47.80968094,-99.02241516,-0.3246,-0.01478,-8.83282044,-0.402184492,-4.617502466,8.430635948,1.264514869,0.790817115,11.83152395,2.469162436,1.601124388,1.683060709,13.3150505,14.20213795,-1469.446061,-1469.125933,-1469.469187,8.711131059,0.629290836,4.040920111,4.670210948,2.698750494,0.37054185,38.6
00007512_LB-C,N#C[C@H]1[C@H](C#N)N(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,48.02213287,-98.85514832,-0.325,-0.01163,-8.843705,-0.316468582,-4.580086791,8.527236418,1.230011342,0.813000634,11.90425573,2.458277876,1.595297665,1.697306828,13.30922378,14.21638407,-1270.965973,-1270.646684,-1270.985744,8.688300695,0.537996589,4.075152053,4.613148642,2.611085442,0.382982488,38.5
00007513_LB-C,N#C[C@H]1[C@H](C#N)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C]N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,29.80789566,-82.09864807,-0.35884,-0.07155,-9.764538776,-1.94697567,-5.855757223,7.817563106,2.19313181,0.455968946,10.73367717,1.5374441,1.687386516,1.696751768,13.40131263,14.21582901,-1692.015593,-1691.666925,-1692.086017,9.487744415,1.916335634,3.785704391,5.702040024,4.294215433,0.232871409,43.8
00007514_LB-C,N#C[C@H]1[C@H](C#N)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,56.3264389,-95.01657104,-0.30655,-0.00513,-8.34165467,-0.139594482,-4.240624576,8.202060188,1.096242675,0.91220678,12.22951702,2.960328206,1.582463954,1.711559386,13.29639007,14.23063663,-6021.17526,-6020.874617,-6021.190129,8.18091693,0.404606307,3.888155312,4.292761618,2.369735882,0.421987956,37.9
00007515_LB-C,N#C[C@H]1[C@H](C#N)N(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,22.24827957,-69.65834045,-0.3263,-0.01705,-8.87907982,-0.46395437,-4.671517095,8.41512545,1.296657554,0.771213646,11.76725122,2.422903056,1.65785081,1.744296409,13.37177692,14.26337365,-1548.15528,-1547.836776,-1548.180216,8.666939746,0.67854347,3.994198138,4.672741608,2.733278794,0.365860959,37.9
00007516_LB-C,N#C[C@H]1[C@H](C#N)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,56.5151329,-95.04975128,-0.30603,-0.00358,-8.327504742,-0.097416812,-4.212460777,8.23008793,1.078045942,0.927604252,12.2799998,2.974478134,1.581313021,1.715870994,13.29523914,14.23494824,-1793.168426,-1792.868029,-1793.180907,8.174222926,0.339625483,3.917298721,4.256924205,2.312997422,0.432339436,37.8
00007517_LB-C,N#C[C@H]1[C@H](C#N)N(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,55.51802444,-95.12875366,-0.30513,0.0036,-8.303014482,0.09796104,-4.102526721,8.400975522,1.001712566,0.998290362,12.51175414,2.998968394,1.57648051,1.725770706,13.29040662,14.24484795,-1072.456096,-1072.155984,-1072.460142,8.166467677,0.110097324,4.028185176,4.138282501,2.125694488,0.470434489,37.9
00007518_LB-C,N#C[C@H]1[C@H](C#N)N(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,62.33734894,-90.54134369,-0.28402,0.01654,-7.728581828,0.450076556,-3.639252636,8.178658384,0.809678014,1.235058855,13.28803292,3.573401048,1.585616865,1.75371377,13.29954298,14.27279102,-1024.412684,-1024.132667,-1024.40428,7.619654594,-0.228684606,3.9241696,3.695484994,1.740063597,0.574691639,37.6
00007519_LB-C,N#C[C@H]1[C@H](C#N)N(c2ccc([N+](=O)[O-])cc2)[C]N1c1ccc([N+](=O)[O-])cc1,63.82917786,-88.35684204,-0.33824,-0.05314,-9.203983936,-1.446013796,-5.324998866,7.75797014,1.827514956,0.547191144,11.03276197,2.09799894,1.643991199,1.705551961,13.35791731,14.22462921,-1282.989911,-1282.660163,-1283.043476,8.972904727,1.457578641,3.757663043,5.215241684,3.619103883,0.276311494,38
00007520_LB-C,N#C[C@H]1[C@H](C#N)N(c2ccccc2)[C]N1c1ccccc1,59.60941696,-90.24235535,-0.3028,0.00835,-8.23961192,0.22721519,-4.006198365,8.46682711,0.947794559,1.055080967,12.69795012,3.062370956,1.572144325,1.754476851,13.28607044,14.2735541,-873.94803,-873.651319,-873.947371,8.073921705,-0.017932313,4.045927009,4.027994696,2.005070932,0.498735473,37.7
00007521_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(C(F)(F)F)=C2C(F)(F)F)cc1,31.55455208,-103.0781784,-0.35122,-0.02654,-9.557187908,-0.722190556,-5.139689232,8.834997352,1.494986605,0.668902314,11.43180914,1.744794968,1.624622715,1.645529065,13.33854883,14.16460631,-1546.940212,-1546.589695,-1546.959648,9.538058294,0.52888077,4.504588762,5.033469532,2.812222921,0.355590587,34.9
00007522_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(C(F)(F)F)=N2)cc1,50.01599884,-115.1874619,-0.34196,-0.02486,-9.305210344,-0.676475404,-4.990842874,8.62873494,1.443346723,0.692834219,11.51027326,1.996772532,1.584566973,1.63837561,13.29849309,14.15745286,-1225.884537,-1225.547171,-1225.910888,9.180201172,0.717047601,4.231576785,4.948624387,2.893588438,0.345591649,34.4
00007523_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(CCO)=C2CCO)cc1,-14.29383659,-28.52572632,-0.32214,-0.01022,-8.765880396,-0.278100508,-4.521990452,8.487779888,1.204578695,0.83016577,11.96053404,2.53610248,1.690644746,1.77275526,13.40457086,14.29183251,-1180.476081,-1180.165817,-1180.487622,8.44271781,0.314046767,4.064335521,4.378382289,2.358347553,0.424025712,34.3
00007524_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(CCO)=N2)cc1,49.08217239,-66.32984161,-0.33299,-0.02368,-9.061124086,-0.644365952,-4.852745019,8.416758134,1.398943266,0.714825272,11.58237401,2.24085879,1.628090925,1.693073219,13.34201704,14.21215047,-1042.659904,-1042.332737,-1042.687402,8.902672104,0.748259077,4.077206513,4.825465591,2.855523517,0.350198482,34.8
00007525_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(Cc3ccccc3)=C2Cc2ccccc2)cc1,-110.2888947,-46.21909714,-0.31454,-0.0052,-8.559073756,-0.14149928,-4.350286518,8.417574476,1.12413575,0.889572278,12.15530663,2.74290912,1.785769521,1.861280546,13.49969564,14.38035779,-1413.50221,-1413.201539,-1413.514151,8.181678849,0.324931327,3.928373761,4.253305088,2.302556385,0.434299897,32.4
00007526_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(Cc3ccccc3)=N2)cc1,7.17379427,-84.3131485,-0.32596,-0.02007,-8.869827944,-0.546132798,-4.707980371,8.323695146,1.331444676,0.751063877,11.70118737,2.432154932,1.682597126,1.755578288,13.39652324,14.27465553,-1159.164517,-1158.845457,-1159.189442,8.682069284,0.678244145,4.001912569,4.680156715,2.736674839,0.365406948,34.7
00007527_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(Cl)=C2Cl)cc1,51.02980423,-117.3355942,-0.32999,-0.01604,-8.979489886,-0.436470856,-4.707980371,8.54301903,1.297262659,0.770853915,11.76607179,2.32249299,1.549354786,1.621114106,13.2632809,14.14019135,-1791.959863,-1791.637303,-1791.977515,8.777309184,0.480335633,4.148486776,4.628822408,2.58238703,0.387238624,34.9
00007528_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(Cl)=N2)cc1,52.7132225,-119.2392807,-0.33385,-0.02365,-9.08452589,-0.64354961,-4.86403775,8.44097628,1.401429316,0.713557215,11.57821651,2.217456986,1.548852,1.623574303,13.26277812,14.14265155,-1348.395265,-1348.066552,-1348.422102,8.944740928,0.730272342,4.107234293,4.837506635,2.84881124,0.351023608,34.6
00007529_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(F)=C2F)cc1,50.3259964,-115.67202,-0.33357,-0.02064,-9.076906698,-0.561643296,-4.819274997,8.515263402,1.363751795,0.733271262,11.64285179,2.225076178,1.557739012,1.612825532,13.27166513,14.13190278,-1071.237838,-1070.908653,-1071.260337,8.957584709,0.612229289,4.17267771,4.784906999,2.743482312,0.364500254,35.6
00007530_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(F)=N2)cc1,52.82012939,-119.1437378,-0.33559,-0.02643,-9.131873726,-0.719197302,-4.925535514,8.412676424,1.44192519,0.693517255,11.51251269,2.17010915,1.552644791,1.619887538,13.26657091,14.13896478,-988.040494,-987.709041,-988.069571,9.019300164,0.791225878,4.114037143,4.905263021,2.924330101,0.341958659,35
00007531_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(c3ccccc3)=C2c2ccccc2)cc1,-30.92316628,-139.052597,-0.30551,-0.00748,-8.313354814,-0.203541272,-4.258448043,8.109813542,1.118051583,0.894413116,12.171178,2.988628062,1.739285727,1.836224381,13.45321184,14.35530163,-1334.869552,-1334.578058,-1334.882077,7.931959832,0.340822785,3.795568523,4.136391308,2.253909125,0.443673611,35.2
00007532_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C(c3ccccc3)=N2)cc1,9.457365036,-86.12355804,-0.32216,-0.01889,-8.766424624,-0.514023346,-4.640223985,8.252401278,1.304570507,0.766535802,11.75191425,2.535558252,1.65178895,1.728932331,13.36571506,14.24800958,-1119.850629,-1119.5354,-1119.874972,8.577822411,0.66240711,3.95770765,4.62011476,2.696694941,0.370824295,34.6
00007533_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)C=C2)cc1,58.41407394,-96.96276093,-0.33129,-0.01752,-9.014864706,-0.476743728,-4.745804217,8.538120978,1.318946975,0.758180593,11.72452053,2.28711817,1.557350122,2.101616037,13.27127624,14.62069328,-872.75686,-872.434964,-872.776597,8.759240814,0.537071402,4.111084706,4.648156108,2.627695213,0.38056164,36
00007534_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)CC2)cc1,59.63005066,-90.15148926,-0.30423,-0.01771,-8.278524222,-0.481913894,-4.380219058,7.796610328,1.230426954,0.812726019,11.90335537,3.023458654,1.585481955,1.803783659,13.29940807,14.3228609,-873.975834,-873.678221,-873.998239,8.098466388,0.609671417,3.744397486,4.354068903,2.531504211,0.395022057,37.7
00007535_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)N=C2)cc1,53.04647827,-118.7731934,-0.33294,-0.024,-9.059763516,-0.6530736,-4.856418558,8.406689916,1.402740047,0.712890462,11.57603047,2.24221936,1.551782954,1.629430171,13.26570907,14.14850742,-888.792895,-888.464065,-888.819881,8.947924662,0.73432684,4.106798911,4.841125751,2.853377904,0.350461815,35.2
00007536_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)N=N2)cc1,52.53851318,-120.2588425,-0.3425,-0.02965,-9.3199045,-0.80681801,-5.063361255,8.51308649,1.505777442,0.664108767,11.41609282,1.982078376,1.550690509,1.589561548,13.26461662,14.10863879,-904.803764,-904.462256,-904.836101,9.292910791,0.879935042,4.206487875,5.086422916,3.075213677,0.325180656,34.7
00007537_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)[C@@H](C#N)[C@@H]2C#N)cc1,55.66872787,-93.45726013,-0.32851,-0.03476,-8.939217014,-0.945868264,-4.942542639,7.99334875,1.528065927,0.654422026,11.38433348,2.362765862,1.6308931,1.711374049,13.34481921,14.23045129,-1058.425936,-1058.103989,-1058.467081,8.760628596,1.119613053,3.820507771,4.940120824,3.193920183,0.313094862,37.9
00007538_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc1,25.48886681,-97.40341949,-0.32068,-0.02419,-8.726151752,-0.658243766,-4.692197759,8.067907986,1.364462748,0.732889191,11.64159911,2.575831124,1.654438387,1.746594717,13.3683645,14.26567196,-1548.173389,-1547.859463,-1548.202694,8.542365956,0.797430077,3.87246794,4.669898017,2.815768629,0.355142816,38.1
00007539_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)[C@@H](CCO)[C@@H]2CCO)cc1,-3.962562084,15.29718304,-0.29918,-0.01552,-8.141106652,-0.422320928,-4.28171379,7.718785724,1.187561984,0.84206131,11.99953524,3.160876224,1.718165041,1.888780624,13.43209116,14.40785787,-1181.697452,-1181.407918,-1181.718988,7.878625488,0.58602471,3.646300389,4.232325099,2.456267152,0.407121839,37.9
00007540_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc1,-112.7485733,-26.95425797,-0.29781,-0.01548,-8.103827034,-0.421232472,-4.262529753,7.682594562,1.18248853,0.845674165,12.0113805,3.198155842,1.807889746,1.954798115,13.52181586,14.47387536,-1414.72207,-1414.435866,-1414.745163,7.788011526,0.62839286,3.579809333,4.208202193,2.473450965,0.40429344,41
00007541_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)[C@@H](Cl)[C@@H]2Cl)cc1,57.53099823,-95.56347656,-0.3225,-0.02764,-8.7756765,-0.752123096,-4.763899798,8.023553404,1.414257508,0.707084809,11.55699582,2.526306376,1.609581363,1.705051555,13.32350748,14.2241288,-1793.19204,-1792.875898,-1793.227011,8.602666419,0.951609869,3.825528275,4.777138144,2.982731692,0.335263142,37.6
00007542_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)[C@@H](F)[C@@H]2F)cc1,54.83135986,-95.62294006,-0.3237,-0.02546,-8.80833018,-0.692802244,-4.750566212,8.115527936,1.390413508,0.719210504,11.59675161,2.493652696,1.598578095,1.699132132,13.31250421,14.21820938,-1072.486466,-1072.167432,-1072.517044,8.681361788,0.832070189,3.924645799,4.756715988,2.882597329,0.346909362,37.1
00007543_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1,-79.62654114,-99.28346252,-0.30147,-0.01583,-8.203420758,-0.430756462,-4.31708861,7.772664296,1.198897402,0.83409973,11.97343209,3.098562118,1.766002158,1.921518929,13.47992827,14.44059617,-1336.084773,-1335.794731,-1336.108633,7.892448879,0.649264004,3.621592437,4.270856441,2.518258896,0.397099759,38.5
00007544_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)[C@@H]3CCCC[C@H]32)cc1,26.99777985,29.20404434,-0.3056,-0.00961,-8.31580384,-0.261501554,-4.288652697,8.054302286,1.141783689,0.875822636,12.1102265,2.986179036,1.677529019,1.856486683,13.39145513,14.37556393,-1030.032187,-1029.735326,-1030.04649,8.078003415,0.389204654,3.844399381,4.233604035,2.331105766,0.428980965,36.9
00007545_LB-C,N#Cc1ccc(N2[C]N(c3ccc(C#N)cc3)c3ccccc32)cc1,10.60818386,-86.90339661,-0.32241,-0.01584,-8.773227474,-0.431028576,-4.602128025,8.342198898,1.269424442,0.787758583,11.82149612,2.528755402,1.620294748,1.729166187,13.33422086,14.24824343,-1026.40454,-1026.088009,-1026.423594,8.613251653,0.518486016,4.047382819,4.565868835,2.575387497,0.388291083,35.5
00007546_LB-C,N#Cc1ccc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-8.703899384,-67.49967194,-0.31244,-0.0005,-8.501929816,-0.0136057,-4.257767758,8.488324116,1.067854269,0.93645737,12.30902599,2.80005306,1.633141173,1.807588778,13.34706729,14.32666602,-1010.592356,-1010.288113,-1010.597034,8.27887797,0.127294929,4.075791521,4.20308645,2.167178524,0.461429453,36.8
00007547_LB-C,N#Cc1ccc(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-14.63435268,-82.22489166,-0.32649,-0.00503,-8.884249986,-0.136873342,-4.510561664,8.747376644,1.162929605,0.859897277,12.05801297,2.41773289,1.66522047,2.253263404,13.37914658,14.77234065,-1347.690673,-1347.374824,-1347.699794,8.594693479,0.248195179,4.17324915,4.421444329,2.342200196,0.426948987,36.4
00007548_LB-C,N#Cc1ccc(N2[C]N3C(=C2CCO)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-30.38695717,-28.5849762,-0.31013,-0.00077,-8.439071482,-0.020952778,-4.23001213,8.418118704,1.062767303,0.94093975,12.3237221,2.862911394,1.697560844,1.868059687,13.41148696,14.38713693,-1164.451322,-1164.153006,-1164.456963,8.117596002,0.153499507,3.982048247,4.135547755,2.147482171,0.465661608,35.8
00007549_LB-C,N#Cc1ccc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-80.13088226,-94.32263947,-0.30804,0.00308,-8.382199656,0.083811112,-4.149194272,8.466010768,1.016760643,0.983515645,12.46331316,2.91978322,1.745524276,1.860736775,13.45945039,14.37981402,-1280.962399,-1280.667518,-1280.965056,8.024124843,0.07230069,3.975912077,4.048212767,2.060914111,0.48522158,31.9
00007550_LB-C,N#Cc1ccc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-7.134207726,-69.77941132,-0.31461,-0.00278,-8.560978554,-0.075647692,-4.318313123,8.485330862,1.098827408,0.910061028,12.22248188,2.741004322,1.633319315,1.772698965,13.34724543,14.29177621,-1470.195601,-1469.890555,-1470.202546,8.300728724,0.188983173,4.055872776,4.244855949,2.221322391,0.45018229,36.2
00007551_LB-C,N#Cc1ccc(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-7.506399155,-69.93522644,-0.31542,-0.00294,-8.583019788,-0.080001516,-4.331510652,8.503018272,1.103254393,0.906409262,12.21050905,2.718963088,1.633782304,1.771727246,13.34770842,14.29080449,-1109.835138,-1109.527738,-1109.841914,8.36478436,0.184384446,4.090199957,4.274584403,2.23364041,0.447699637,36.4
00007552_LB-C,N#Cc1ccc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-35.61122894,-142.9759674,-0.30236,0.00173,-8.227638904,0.047075722,-4.090281591,8.274714626,1.010935377,0.989182912,12.48189409,3.074343972,1.721257713,1.844202653,13.43518383,14.3632799,-1241.645449,-1241.355474,-1241.649465,7.890625715,0.109280982,3.890672366,3.999953349,2.056151905,0.48634539,32.2
00007553_LB-C,N#Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-39.45180893,-125.4757004,-0.31152,0.00359,-8.476895328,0.097688926,-4.189603201,8.574584254,1.023535046,0.977006116,12.44197075,2.825087548,1.723281688,1.818109356,13.4372078,14.3371866,-1282.919956,-1282.615222,-1282.921361,8.292238768,0.038232017,4.127003375,4.165235392,2.101910793,0.475757584,50.2
00007554_LB-C,N#Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,172.7133789,-43.7458725,-0.32969,-0.01543,-8.971326466,-0.419871902,-4.695599184,8.551454564,1.289175516,0.775689569,11.78192616,2.33065641,1.825467011,1.876997201,13.53939313,14.39607445,-2607.308546,-2606.98539,-2607.328451,8.793527178,0.541642917,4.125942131,4.667585048,2.640166717,0.37876396,58.3
00007555_LB-C,N#Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-63.53555679,-130.4118347,-0.32002,-0.00453,-8.708192228,-0.123267642,-4.415729935,8.584924586,1.135634371,0.880565106,12.12577535,2.593790648,1.735648813,1.819281647,13.44957493,14.33835889,-1258.896681,-1258.583308,-1258.906881,8.527318052,0.27755628,4.124880886,4.402437166,2.34933487,0.425652389,40.5
00007556_LB-C,N#Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc1,-50.53750992,-116.0931168,-0.31118,0.00367,-8.467643452,0.099865838,-4.183888807,8.56750929,1.021587778,0.978868407,12.44807654,2.834339424,1.723083174,1.813545048,13.43700929,14.33262229,-1183.665326,-1183.360875,-1183.666622,8.284537941,0.035265974,4.124635984,4.159901958,2.09773473,0.476704698,47.5
00007557_LB-C,N#Cc1ccc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc1,-3.746629238,142.6031799,-0.31397,0.00148,-8.543563258,0.040272872,-4.251645193,8.58383613,1.052937555,0.949723937,12.3525223,2.758419618,1.66288671,1.777660162,13.37681282,14.29673741,-916.948205,-916.639738,-916.950955,8.393818924,0.07483135,4.159493787,4.234325137,2.15525137,0.463983002,42.2
00007558_LB-C,N#Cc1ccc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc1,45.48324966,-37.6304512,-0.31095,-0.00208,-8.46138483,-0.056599712,-4.258992271,8.404785118,1.079088573,0.926707987,12.27706127,2.840598046,1.644828254,1.736397793,13.35875437,14.25547504,-1027.833789,-1027.520994,-1027.840033,8.511589863,0.169907982,4.170840941,4.340748922,2.258789232,0.442715056,34.7
00007559_LB-C,N#Cc1ccc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc1,11.19528198,-40.68185043,-0.31408,0.00099,-8.546556512,0.026939286,-4.259808613,8.573495798,1.058259656,0.944947674,12.33686265,2.755426364,1.633716033,1.754253431,13.34764215,14.27333068,-952.622631,-952.314343,-952.626123,8.388948083,0.095022209,4.146962937,4.241985146,2.169592332,0.460916083,31.9
00007560_LB-C,N#Cc1ccc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc1,52.85998154,-70.59487915,-0.31554,0.00055,-8.586285156,0.01496627,-4.285659443,8.601251426,1.067686314,0.936604681,12.30950897,2.71569772,1.602716074,1.728597353,13.31664219,14.2476746,-913.29884,-912.988835,-913.30248,8.435670057,0.099049496,4.168310281,4.267359776,2.184381468,0.457795497,31.4
00007561_LB-C,N#Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-42.24901581,-130.3612671,-0.31722,-0.00059,-8.632000308,-0.016054726,-4.324027517,8.615945582,1.085035519,0.921628816,12.26040849,2.669982568,1.733222123,2.097542393,13.44714824,14.61661964,-1358.132208,-1357.823533,-1358.137832,8.399478895,0.153036914,4.123220991,4.276257904,2.217487458,0.450960837,48.6
00007562_LB-C,N#Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,169.0383301,-43.22148514,-0.32802,-0.01732,-8.925883428,-0.471301448,-4.698592438,8.45458198,1.305609843,0.765925598,11.74991362,2.376099448,1.831820667,1.882500309,13.54574678,14.40157756,-2682.52474,-2682.203832,-2682.541542,8.732355951,0.457205943,4.137575004,4.594780947,2.551254289,0.391964064,56.5
00007563_LB-C,N#Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-63.76404572,-133.3544464,-0.32607,-0.00818,-8.872821198,-0.222589252,-4.547705225,8.650231946,1.195437472,0.836513848,11.98134711,2.429161678,1.745504747,1.81424569,13.45943086,14.33332294,-1334.113537,-1333.793913,-1334.127391,8.697416514,0.376986736,4.160214889,4.537201625,2.474174908,0.404175144,44.1
00007564_LB-C,N#Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-55.7910614,-121.6773834,-0.31957,-0.00312,-8.695947098,-0.084899568,-4.390423333,8.61104753,1.119249254,0.893456035,12.16804007,2.606035778,1.734658824,1.815971147,13.44858494,14.33504839,-1258.882593,-1258.568908,-1258.891059,8.535808009,0.230371712,4.152718148,4.383089861,2.313120713,0.432316392,39.3
00007565_LB-C,N#Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc1,-3.759523869,148.5868378,-0.31851,-0.00121,-8.667103014,-0.032925794,-4.350014404,8.63417722,1.09579783,0.912577095,12.23073116,2.634879862,1.673784061,1.774745103,13.38771018,14.29382235,-992.155519,-991.842284,-992.160867,8.523562879,0.145526567,4.189018156,4.334544723,2.242563443,0.445918265,37.7
00007566_LB-C,N#Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc1,35.87784195,-36.88033676,-0.31422,-0.00497,-8.550366108,-0.135240658,-4.342803383,8.41512545,1.120597746,0.892380878,12.16451502,2.751616768,1.655953513,1.737686188,13.36987963,14.25676343,-1103.048138,-1102.72976,-1103.057223,8.663511109,0.247215569,4.20814777,4.455363339,2.358551026,0.423989131,35
00007567_LB-C,N#Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc1,40.13690186,-30.94137764,-0.31962,-0.00244,-8.697307668,-0.066395816,-4.381851742,8.630911852,1.112317274,0.899024067,12.18629565,2.604675208,1.645922542,1.749053432,13.35984866,14.26813068,-1027.837387,-1027.522921,-1027.844004,8.557060112,0.180057834,4.188501139,4.368558973,2.278178621,0.438947144,33.1
00007568_LB-C,N#Cc1ccc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc1,54.81244278,-66.00019836,-0.31939,-0.00171,-8.691049046,-0.046531494,-4.36879027,8.644517552,1.103955675,0.90583347,12.20862123,2.61093383,1.615064903,1.726394469,13.32899102,14.24547171,-988.515601,-988.201478,-988.521463,8.547726602,0.159513227,4.194106688,4.353619915,2.25959993,0.442556218,39
00007569_LB-C,N#Cc1ccc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-5.133434296,-63.22555161,-0.31835,-0.00111,-8.66274919,-0.030204654,-4.346476922,8.632544536,1.094223236,0.913890299,12.23503668,2.639233686,1.625029521,1.73774006,13.33895564,14.25681731,-1026.629048,-1026.31634,-1026.63452,8.509222471,0.148900781,4.180160845,4.329061626,2.241633188,0.446103317,32.2
00007570_LB-C,N#Cc1ccc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc1,11.44763851,-36.36141205,-0.31344,0.00177,-8.529141216,0.048164178,-4.240488519,8.577305394,1.048216314,0.954001562,12.36654709,2.77284166,1.643022829,1.764984505,13.35694894,14.28406175,-990.733433,-990.425961,-990.736152,8.366743581,0.073987797,4.146377892,4.220365689,2.14783686,0.465584709,35.1
00007571_LB-C,N#Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-16.77561188,-119.7674789,-0.3092,0.00272,-8.41376488,0.074015008,-4.169874936,8.487779888,1.024287694,0.97628821,12.439617,2.888217996,1.70694215,1.810446476,13.42086826,14.32952372,-1318.812119,-1318.508986,-1318.814331,8.248673316,0.060191617,4.09424085,4.154432466,2.107754496,0.474438556,47.6
00007572_LB-C,N#Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,183.5191498,-46.57292938,-0.32565,-0.02227,-8.86139241,-0.605997878,-4.733695144,8.255394532,1.357165283,0.73682993,11.65451938,2.440590466,1.821309954,1.865351146,13.53523607,14.38442839,-2643.200024,-2642.880613,-2643.229755,8.691620485,0.809022133,3.941299176,4.750321309,2.862704851,0.34931998,58.4
00007573_LB-C,N#Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-13.26222038,-128.4080353,-0.31023,0.00097,-8.441792622,0.026395058,-4.207698782,8.46818768,1.045367067,0.956601783,12.37507228,2.860190254,1.716362788,1.813632172,13.4302889,14.33270942,-1294.789082,-1294.485425,-1294.7937,8.26293209,0.125662245,4.068634922,4.194297167,2.161920283,0.462551745,47.7
00007574_LB-C,N#Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-11.68813324,-121.5665359,-0.30877,0.0034,-8.402063978,0.09251876,-4.154772609,8.494582738,1.016067296,0.984186779,12.46551357,2.899918898,1.706534505,1.812929926,13.42046062,14.33200717,-1219.558953,-1219.256207,-1219.560327,8.238142504,0.037388464,4.10037702,4.137765484,2.087747433,0.478985142,46.8
00007575_LB-C,N#Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc1,-11.33238697,128.0332947,-0.30966,0.00252,-8.426282124,0.068572728,-4.178854698,8.494854852,1.027847261,0.972907199,12.42853188,2.875700752,1.64309587,1.761479292,13.35702199,14.28055654,-952.833805,-952.529003,-952.835325,8.294089143,0.041361328,4.126363907,4.167725235,2.104750578,0.475115679,31.5
00007576_LB-C,N#Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc1,64.30493927,-65.30636597,-0.31412,-0.00175,-8.547644968,-0.04761995,-4.297632459,8.500025018,1.086446494,0.92043189,12.25648421,2.754337908,1.625715504,1.734906895,13.33964162,14.25398414,-1063.727344,-1063.417219,-1063.733213,8.438935425,0.159703707,4.139615859,4.299319566,2.232592269,0.447909819,32.5
00007577_LB-C,N#Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc1,55.04525375,-66.25745392,-0.31104,0.00132,-8.463833856,0.035919048,-4.213957404,8.499752904,1.044585484,0.957317534,12.37741897,2.83814902,1.613153175,1.735414239,13.32707929,14.25449148,-988.512634,-988.206467,-988.515343,8.331232704,0.073715683,4.128758511,4.202474193,2.138753005,0.467562172,30.8
00007578_LB-C,N#Cc1ccc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc1,61.54608154,-91.46422577,-0.31183,0.00146,-8.485330862,0.039728644,-4.222801109,8.525059506,1.045860688,0.95615029,12.373592,2.816652014,1.58015731,1.708582307,13.29408342,14.22765955,-949.191819,-948.884996,-949.194498,8.349083382,0.072899341,4.138092021,4.210991361,2.142587472,0.466725402,31.6
00007579_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-38.8600769,-124.4504929,-0.32329,-0.00551,-8.797173506,-0.149934814,-4.47355416,8.647238692,1.157172106,0.864175687,12.07204034,2.50480937,1.736022588,1.813736699,13.4499487,14.33281394,-1375.149515,-1374.832661,-1375.160528,8.622040936,0.299679148,4.161180894,4.460860042,2.391060714,0.418224428,46.7
00007580_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,172.6876831,-44.95556259,-0.33929,-0.02279,-9.232555906,-0.620147806,-4.926351856,8.6124081,1.408952196,0.709747288,11.56572513,2.06942697,1.835571719,1.869685028,13.54949783,14.38876227,-2699.536223,-2699.203392,-2699.565289,9.056797473,0.790926552,4.132935461,4.923862013,2.93307473,0.340939148,58.1
00007581_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-61.28430176,-131.1343689,-0.3276,-0.01099,-8.91445464,-0.299053286,-4.606753963,8.615401354,1.231642103,0.811924177,11.90072642,2.387528236,1.74646548,1.813330534,13.4603916,14.33240778,-1351.125068,-1350.803951,-1351.142039,8.738043134,0.461804669,4.138119232,4.599923902,2.556632459,0.391139523,52.4
00007582_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-80.92344666,-123.9052887,-0.32431,-0.00742,-8.824929134,-0.201908588,-4.513418861,8.623020546,1.181195714,0.846599754,12.01441517,2.477053742,1.7370786,1.811683812,13.45100472,14.33076106,-1275.898555,-1275.580992,-1275.911962,8.641333818,0.36482324,4.138255289,4.503078529,2.450032057,0.408157925,45.9
00007583_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3C2CCCCC2)cc1,-2.083859921,141.8928375,-0.32377,-0.00612,-8.810234978,-0.166533768,-4.488384373,8.64370121,1.165333796,0.858123229,12.0521965,2.491747898,1.676858532,1.76467632,13.39078465,14.28375357,-1009.167612,-1008.849352,-1009.178366,8.660300164,0.292631396,4.183834384,4.47646578,2.394782398,0.417574474,35.3
00007584_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3COc2ccccc2)cc1,46.23620605,-39.01134491,-0.32142,-0.01051,-8.746288188,-0.285991814,-4.516140001,8.460296374,1.205366787,0.829622992,11.95875447,2.555694688,1.660062193,1.753052273,13.37398831,14.27212952,-1120.063321,-1119.739967,-1120.078424,8.798915036,0.410973774,4.193970631,4.604944405,2.528095073,0.395554744,31
00007585_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C#N)C[C@H]3Cc2ccccc2)cc1,60.23442459,-23.82526398,-0.32527,-0.00804,-8.851052078,-0.218779656,-4.534915867,8.632272422,1.191196299,0.839492199,11.99111205,2.450930798,1.64952639,1.73859565,13.3634525,14.2576729,-1044.848418,-1044.528568,-1044.861095,8.70356629,0.344958918,4.179303686,4.524262604,2.448847182,0.408355412,32.6
00007587_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-94.02906799,-122.1052017,-0.32024,-0.00342,-8.714178736,-0.093062988,-4.403620862,8.621115748,1.124673259,0.889147129,12.15391272,2.58780414,1.750556358,1.832726833,13.46448247,14.35180408,-1620.023409,-1619.70986,-1620.032316,8.532107259,0.24237194,4.144867659,4.387239599,2.321892143,0.430683227,34.8
00007588_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,166.7095032,-53.07280731,-0.33052,-0.02535,-8.993911928,-0.68980899,-4.841860459,8.304102938,1.411568045,0.708432019,11.56141284,2.308070948,1.848829088,1.892832421,13.5627552,14.41190967,-2944.403898,-2944.080476,-2944.435954,8.800765411,0.872288638,3.964238386,4.836527025,2.950376766,0.338939762,70.2
00007589_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-69.97759247,-114.2833481,-0.32231,-0.00531,-8.770506334,-0.144492534,-4.457499434,8.6260138,1.151708174,0.868275508,12.08548218,2.531476542,1.759145197,1.834638796,13.47307131,14.35371604,-1595.997751,-1595.681968,-1596.00861,8.592897526,0.295488593,4.148704467,4.444193059,2.380363811,0.420103849,47.2
00007590_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-89.55215454,-117.9288559,-0.32148,-0.00525,-8.747920872,-0.14285985,-4.445390361,8.605061022,1.148248421,0.870891683,12.09405967,2.554062004,1.751590998,1.830473286,13.46551711,14.34955053,-1520.774678,-1520.459957,-1520.785665,8.563999019,0.298971652,4.132513684,4.431485336,2.376043225,0.420867764,32
00007591_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc1,10.73133659,131.6962128,-0.32143,-0.00437,-8.746560302,-0.118913818,-4.43273706,8.627646484,1.138732207,0.878169594,12.11792133,2.555422574,1.693464099,1.783849445,13.40739021,14.30292669,-1254.051635,-1253.735692,-1254.060491,8.59725135,0.240984158,4.178133596,4.419117754,2.337000634,0.4278989,40.3
00007592_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc1,13.43982601,-46.17232513,-0.32321,-0.0071,-8.794996594,-0.19320094,-4.494098767,8.601795654,1.173994625,0.851792656,12.03144083,2.506986282,1.676970718,1.764559459,13.39089683,14.2836367,-1364.934753,-1364.615673,-1364.946265,8.682613512,0.313257637,4.184677938,4.497935574,2.417321564,0.413680999,32.8
00007593_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc1,9.935840607,-44.76472092,-0.31935,-0.00313,-8.68996059,-0.085171682,-4.387566136,8.604788908,1.118605976,0.893969835,12.16972464,2.612022286,1.665739131,1.756181884,13.37966525,14.27525913,-1289.719217,-1289.405257,-1289.726875,8.543291144,0.208384901,4.167453121,4.375838023,2.297321391,0.435289552,46.3
00007594_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc1,23.53256989,-62.63849258,-0.3221,-0.00485,-8.76479194,-0.13197529,-4.448383615,8.63281665,1.146098521,0.872525339,12.09941584,2.537190936,1.637452286,1.737729397,13.3513784,14.25680664,-1250.401729,-1250.085148,-1250.411143,8.614612223,0.25616812,4.179222052,4.435390172,2.353630141,0.424875592,35.5
00007595_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-90.40286255,-54.26670074,-0.31539,-0.00097,-8.582203446,-0.026395058,-4.304299252,8.555808388,1.082714292,0.923604691,12.26688668,2.71977943,1.779245871,1.863249448,13.49317199,14.38232669,-1436.780624,-1436.472962,-1436.787643,8.371913747,0.190996817,4.090458465,4.281455282,2.240685181,0.446292058,47.6
00007596_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,137.5280762,-39.59457397,-0.32541,-0.02219,-8.854861674,-0.603820966,-4.72934132,8.251040708,1.355384739,0.737797889,11.65769297,2.447121202,1.874585253,1.920277427,13.58851137,14.43935467,-2761.163646,-2760.846204,-2761.193681,8.638041239,0.817294399,3.91037342,4.727667819,2.857891128,0.349908361,54.3
00007597_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-90.92641449,-41.18914795,-0.32049,-0.00591,-8.720981586,-0.160819374,-4.44090048,8.560162212,1.151940617,0.868100304,12.08490775,2.58100129,1.788507641,1.860927773,13.50243376,14.38000502,-1412.757239,-1412.44431,-1412.769627,8.515236191,0.337094823,4.089070684,4.426165507,2.395524877,0.417445049,37.2
00007598_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-89.39614868,-41.84729767,-0.31377,0.00074,-8.538120978,0.020136436,-4.258992271,8.558257414,1.059737648,0.943629777,12.33254174,2.763861898,1.778466322,1.868019908,13.49239244,14.38709715,-1337.529533,-1337.22325,-1337.534629,8.334389226,0.138669294,4.097859966,4.23652926,2.189945523,0.456632363,31.8
00007599_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C2CCCCC2)cc1,43.00665665,150.8318024,-0.31374,0.00181,-8.537304636,0.049252634,-4.244026001,8.58655727,1.048834599,0.95343918,12.36470324,2.76467824,1.724233428,1.825980677,13.43815954,14.34505792,-1070.793569,-1070.486107,-1070.796541,8.366471467,0.080872281,4.142799593,4.223671874,2.153061438,0.46445493,35.3
00007600_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3COc2ccccc2)cc1,36.70444489,19.48395538,-0.31225,-0.00081,-8.49675965,-0.022041234,-4.259400442,8.474718416,1.070389082,0.934239724,12.30175513,2.805223226,1.708270742,1.814749865,13.42219686,14.33382711,-1181.693643,-1181.382535,-1181.699139,8.465684231,0.149553854,4.158065188,4.307619043,2.231275963,0.448174057,30.8
00007602_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3c2ccccc2)cc1,4.168021679,-19.91581345,-0.31589,-0.00004,-8.595809146,-0.001088456,-4.298448801,8.59472069,1.074884383,0.930332616,12.28894513,2.70617373,1.673084156,1.780536457,13.38701027,14.2996137,-1067.153987,-1066.844383,-1067.15885,8.424758286,0.132329038,4.146214624,4.278543662,2.207548032,0.452991276,35.6
00007603_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-139.3664856,-31.53287315,-0.31214,0.00261,-8.493766396,0.071021754,-4.211372321,8.56478815,1.035382108,0.965827004,12.40531847,2.80821648,1.818837175,1.897587472,13.53276329,14.41666472,-1553.286225,-1552.981969,-1553.28963,8.279231718,0.092654817,4.093288451,4.185943268,2.1403477,0.467213808,54.1
00007604_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-133.0266266,-93.50504303,-0.32394,-0.01349,-8.814860916,-0.367081786,-4.590971351,8.44777913,1.247488696,0.80161047,11.86691148,2.48712196,1.901284998,1.952140543,13.61521111,14.47121779,-2877.681113,-2877.365677,-2877.69763,8.58345517,0.449450694,4.067002238,4.516452932,2.507786558,0.398758019,62.4
00007605_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-128.9451752,-10.58251095,-0.28809,-0.02265,-7.839332226,-0.61633821,-4.227835218,7.222994016,1.237339432,0.808185672,11.8884692,3.46265065,1.835657103,2.005399942,13.54958322,14.52447719,-1529.1031,-1528.823244,-1529.131396,7.615273558,0.769973774,3.422649892,4.192623666,2.567906996,0.389422203,58.1
00007606_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-139.6517334,-27.07720184,-0.31136,0.003,-8.472541504,0.0816342,-4.195453652,8.554175704,1.028844389,0.971964284,12.4254404,2.829441372,1.818704315,2.186425179,13.53263043,14.70550242,-1454.033488,-1453.733266,-1454.036409,8.169460931,0.079484499,4.044988216,4.124472715,2.102759547,0.47556555,54.5
00007607_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc1,-35.09802246,73.43499756,-0.31281,0.00218,-8.511998034,0.059320852,-4.226338591,8.571318886,1.04195971,0.959730007,12.3853286,2.789984842,1.770606649,1.864638414,13.48453276,14.38371566,-1187.307768,-1187.002272,-1187.311053,8.312973854,0.089389449,4.111792203,4.201181652,2.146257204,0.465927382,35.4
00007608_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc1,-40.95536423,-78.43927002,-0.3104,-0.0017,-8.44641856,-0.04625938,-4.24633897,8.40015918,1.073276962,0.931725953,12.29351338,2.855564316,1.756553777,1.855238609,13.47047989,14.37431585,-1298.203365,-1297.892839,-1298.210319,8.449847196,0.189228076,4.13030956,4.319537636,2.258717551,0.442729105,32.8
00007609_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc1,-48.04053116,-82.49212646,-0.31378,0.00121,-8.538393092,0.032925794,-4.252733649,8.571318886,1.055015204,0.947853639,12.34639026,2.763589784,1.748277467,1.845153365,13.46220358,14.36423061,-1222.988257,-1222.681319,-1222.992306,8.352212693,0.110178959,4.121016867,4.231195826,2.172160257,0.460371189,30.7
00007610_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc1,-32.5020752,-101.6787415,-0.31507,0.00048,-8.573495798,0.013061472,-4.280217163,8.58655727,1.066798857,0.937383831,12.31206353,2.728487078,1.724661878,1.823100589,13.43858799,14.34217783,-1183.668123,-1183.360062,-1183.672989,8.382771095,0.132410672,4.125180211,4.257590884,2.197125847,0.455140065,31.2
00007611_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-83.56689453,-128.908371,-0.31942,-0.00447,-8.691865388,-0.121634958,-4.406750173,8.57023043,1.132959449,0.882644124,12.1325917,2.610117488,1.726260169,1.814686076,13.44018628,14.33376332,-1742.524519,-1742.211995,-1742.534456,8.504215574,0.270399682,4.116907946,4.387307628,2.337733619,0.427764734,35
00007612_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,173.2998352,-45.90119553,-0.33772,-0.02357,-9.189834008,-0.641372698,-4.915603353,8.54846131,1.413304421,0.707561644,11.55855919,2.112148868,1.828047402,1.865746334,13.54197352,14.38482358,-3066.914747,-3066.584048,-3066.945251,8.998782769,0.830056546,4.084363111,4.914419657,2.956583426,0.338228237,41
00007613_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-60.17963028,-131.211441,-0.32669,-0.01309,-8.889692266,-0.356197226,-4.622944746,8.53349504,1.25221952,0.798582025,11.8569823,2.41229061,1.73793338,1.807621684,13.45185949,14.32669893,-1718.501646,-1718.181859,-1718.520832,8.701851972,0.52207792,4.089887026,4.611964946,2.600343302,0.384564607,40.8
00007615_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)cc1,-3.191519737,140.6143036,-0.32062,-0.00708,-8.724519068,-0.192656712,-4.45858789,8.531862356,1.164986327,0.858379173,12.05303565,2.577463808,1.665779227,1.763930462,13.37970534,14.28300771,-1376.542538,-1376.227728,-1376.554045,8.566420834,0.31312158,4.126649627,4.439771207,2.3883259,0.418703327,42.4
00007616_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc1,47.13657379,-40.66303253,-0.31814,-0.00498,-8.657034796,-0.135512772,-4.396273784,8.521522024,1.134024129,0.881815452,12.12987479,2.64494808,1.646039252,1.752500115,13.35996537,14.27157736,-1487.440911,-1487.12608,-1487.450373,8.566992273,0.257474267,4.154759003,4.41223327,2.342831728,0.426833899,31.1
00007617_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc1,61.14017868,-27.5216465,-0.323,-0.00913,-8.7892822,-0.248440082,-4.518861141,8.540842118,1.195438677,0.836513005,11.98134435,2.512700676,1.638030819,1.735454273,13.35195693,14.25453152,-1412.221372,-1411.90423,-1412.235136,8.629877819,0.37453771,4.127670055,4.502207764,2.455365192,0.407271392,46
00007618_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc1,51.37274551,-76.03819275,-0.32121,-0.00753,-8.740573794,-0.204901842,-4.472737818,8.535671952,1.171869286,0.853337494,12.0365058,2.561409082,1.605502302,1.715650138,13.31942842,14.23472738,-1372.90412,-1372.588671,-1372.916146,8.583808919,0.327244296,4.128282311,4.455526608,2.404355596,0.415911857,35.7
00007619_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-84.00965881,-129.1835785,-0.32022,-0.00403,-8.713634508,-0.109661942,-4.411648225,8.603972566,1.13102639,0.884152668,12.13753768,2.588348368,1.726547321,1.813847157,13.44047344,14.3329244,-1382.166827,-1381.852997,-1382.176043,8.539753662,0.250780262,4.1444867,4.395266962,2.33061089,0.429072053,35.1
00007620_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,172.6871796,-46.00796127,-0.32858,-0.02649,-8.941121812,-0.720829986,-4.830975899,8.220291826,1.419555937,0.704445646,11.54834295,2.360861064,1.836000464,1.879085783,13.54992658,14.39816303,-2706.550419,-2706.228468,-2706.58432,8.760737441,0.922493671,3.919121885,4.841615556,2.990624161,0.334378359,57.6
00007621_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-60.75390625,-131.4800415,-0.32798,-0.01178,-8.924794972,-0.320550292,-4.622672632,8.60424468,1.241776766,0.805297721,11.87900065,2.377187904,1.73877368,1.806040043,13.4526998,14.32511729,-1358.144223,-1357.822534,-1358.161828,8.753608055,0.479056697,4.137275679,4.616332376,2.575429613,0.388284733,40.7
00007622_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-46.69065094,-119.0374756,-0.31886,-0.00287,-8.676627004,-0.078096718,-4.377361861,8.598530286,1.114219304,0.897489387,12.18126398,2.625355872,1.725880432,1.947706372,13.43980655,14.46678362,-1282.911412,-1282.600639,-1282.919215,8.456568412,0.212330554,4.122118929,4.334449483,2.278858597,0.438816169,46.9
00007623_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)cc1,-2.63188982,140.4121094,-0.32075,-0.00433,-8.72805655,-0.117825362,-4.422940956,8.610231188,1.135997761,0.880283425,12.12485182,2.573926326,1.665909277,1.763620792,13.37983539,14.28269804,-1016.192734,-1015.877236,-1016.201313,8.585142277,0.233446601,4.175847838,4.409294439,2.327895819,0.429572488,40.3
00007624_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)cc1,46.14297104,-40.76340103,-0.31713,-0.00878,-8.629551282,-0.238916092,-4.434233687,8.39063519,1.171688909,0.853468862,12.03693651,2.672431594,1.648183527,1.754523634,13.36210964,14.27360088,-1127.08092,-1126.760179,-1127.093763,8.727811647,0.34947601,4.189167819,4.538643829,2.458637216,0.406729384,31.2
00007625_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)cc1,56.18746185,-20.33977699,-0.32281,-0.0065,-8.784112034,-0.1768741,-4.480493067,8.607237934,1.166159125,0.857515907,12.05020531,2.517870842,1.637989015,1.736667988,13.35191513,14.25574523,-1051.868695,-1051.551282,-1051.879683,8.637252108,0.298998863,4.169126622,4.468125486,2.394283883,0.417661417,36.4
00007626_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)cc1,50.24312592,-74.90099335,-0.32263,-0.00616,-8.779213982,-0.167622224,-4.473418103,8.611591758,1.161891442,0.860665605,12.06053204,2.522768894,1.606612061,1.712254959,13.32053818,14.2313322,-1012.544942,-1012.227495,-1012.555344,8.638177296,0.283052983,4.177562157,4.460615139,2.381423265,0.419916952,31.5
00007627_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-123.9124985,-43.41270447,-0.31185,0.00319,-8.48587509,0.086804366,-4.199535362,8.572679456,1.028622226,0.97217421,12.42612867,2.816107786,1.798607039,1.879820773,13.51253315,14.39889802,-1513.970262,-1513.666683,-1513.973257,8.260809601,0.081498143,4.089655729,4.171153872,2.12713805,0.470115233,49.9
00007628_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-141.0784454,-102.6505356,-0.32008,-0.02288,-8.709824912,-0.622596832,-4.666210872,8.08722808,1.346167295,0.742849721,11.67425611,2.592157964,1.890463191,1.943015444,13.60438931,14.46209269,-2838.354602,-2838.043016,-2838.384931,8.47869128,0.825294551,3.826698365,4.651992915,2.827638348,0.353652015,56.7
00007629_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-127.48423,-33.73639297,-0.32067,-0.0063,-8.725879638,-0.17143182,-4.448655729,8.554447818,1.156739641,0.864498773,12.07309962,2.576103238,1.809387034,1.877346611,13.52331315,14.39642386,-1489.949305,-1489.636761,-1489.96279,8.504759802,0.366945729,4.068907036,4.435852765,2.417945357,0.413574276,37.3
00007630_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-128.331665,-35.27391815,-0.31382,0.00059,-8.539481548,0.016054726,-4.261713411,8.555536274,1.061429735,0.942125481,12.32760969,2.762501328,1.799548107,1.883550674,13.51347422,14.40262792,-1414.71881,-1414.413131,-1414.724839,8.317953541,0.164057531,4.076948005,4.241005536,2.205832394,0.453343601,45.9
00007631_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc1,-27.50506973,66.99424744,-0.31369,0.00165,-8.535944066,0.04489881,-4.245522628,8.580842876,1.05027342,0.952133017,12.3604208,2.76603881,1.748002365,1.844715183,13.46192848,14.36379243,-1147.98899,-1147.682359,-1147.992838,8.343858793,0.104709467,4.119574663,4.22428413,2.165827527,0.461717282,34.6
00007632_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc1,-26.47963905,-100.7284012,-0.31091,-0.00216,-8.460296374,-0.058776624,-4.259536499,8.40151975,1.07978388,0.926111251,12.27510479,2.841686502,1.733234385,1.848877621,13.4471605,14.36795487,-1258.884245,-1258.574658,-1258.891849,8.424295692,0.206915486,4.108690103,4.315605589,2.266470716,0.441214613,32.9
00007633_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc1,-32.64598846,-101.8232651,-0.31417,0.00093,-8.549005538,0.025306602,-4.261849468,8.57431214,1.059173062,0.944132773,12.33419088,2.752977338,1.724577991,1.824582362,13.43850411,14.34365961,-1183.668824,-1183.361498,-1183.673294,8.362770716,0.121634958,4.120567879,4.242202837,2.183714168,0.45793539,30.8
00007634_LB-C,N#Cc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc1,-18.57432175,-108.0341034,-0.31518,0.0008,-8.576489052,0.02176912,-4.277359966,8.598258172,1.063925269,0.93991564,12.32036442,2.725493824,1.699247503,1.802745019,13.41317362,14.32182226,-1144.348114,-1144.039987,-1144.352868,8.384567048,0.129362996,4.127602026,4.256965022,2.195191189,0.455541187,35.8
00007635_LB-C,N#Cc1ccc(N2[C]N3C=CC=CC3=N2)cc1,55.95191574,-131.0338745,-0.31357,-0.02377,-8.532678698,-0.646814978,-4.589746838,7.88586372,1.33566701,0.7486896,11.69340297,2.769304178,1.479895168,1.603303926,13.19382128,14.12238117,-719.128739,-718.817515,-719.154159,8.468840754,0.691713788,3.888563483,4.580277271,2.697517987,0.370711152,30.2
00007636_LB-C,N#Cc1ccc(N2[C]N3CCCC3=N2)cc1,95.75900269,-118.1497421,-0.31483,0.00128,-8.566965062,0.034830592,-4.266067235,8.601795654,1.057879679,0.945287087,12.33797546,2.735017814,1.477626017,1.640784044,13.19155213,14.15986129,-682.246982,-681.935848,-682.248427,8.466391728,0.039320473,4.213535627,4.2528561,2.146271755,0.465924223,29.3
00007637_LB-C,N#Cc1ccc(N2[C]N3CCOC3=N2)cc1,72.34822845,-151.6849213,-0.31258,0.00076,-8.505739412,0.020680664,-4.242529374,8.526420076,1.055487258,0.947429723,12.34500039,2.796243464,1.448899539,1.612928093,13.16282565,14.13200534,-718.139892,-717.83017,-718.141689,8.427969231,0.048898886,4.189535173,4.238434058,2.143951838,0.466428388,29.2
00007638_LB-C,N#Cc1ccc(N2[C]N3CCOCC3=N2)cc1,98.61457062,-113.1018829,-0.32011,-0.00245,-8.710641254,-0.06666793,-4.388654592,8.643973324,1.114087724,0.897595386,12.18161152,2.591341622,1.4949144,1.633647389,13.20884051,14.15272463,-757.465074,-757.14857,-757.470309,8.612516946,0.142451679,4.235032633,4.377484312,2.262363784,0.442015562,30.2
00007639_LB-C,N#Cc1ccc(N2[C]N3CC[C@@H](C#N)C3=N2)cc1,94.55050659,-118.8685608,-0.32621,-0.00836,-8.876630794,-0.227487304,-4.552059049,8.64914349,1.197878241,0.834809387,11.9757588,2.425352082,1.500812081,1.617660582,13.2147382,14.13673783,-774.475741,-774.15341,-774.487373,8.771077773,0.316523005,4.227277384,4.543800389,2.442011737,0.409498441,29.3
00007640_LB-C,N#Cc1ccc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)cc1,109.5497589,-75.78642273,-0.32288,-0.00554,-8.786016832,-0.150751156,-4.468383994,8.635265676,1.156099665,0.864977328,12.07466863,2.515966044,1.524698227,1.647304573,13.23862434,14.16638182,-1019.34933,-1019.030304,-1019.357968,8.681144096,0.235052073,4.223046012,4.458098085,2.353116504,0.424968334,29.3
00007641_LB-C,N#Cc1ccc(N2[C]N3CC[C@@H](CCO)C3=N2)cc1,108.1449203,9.223400116,-0.31444,0.0013,-8.556352616,0.03537482,-4.260488898,8.591727436,1.056351344,0.946654733,12.34245948,2.74563026,1.568428626,1.705501499,13.28235474,14.22457875,-836.103542,-835.793774,-836.105666,8.429220955,0.057797014,4.185711971,4.243508984,2.151052034,0.4648888,29.2
00007642_LB-C,N#Cc1ccc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc1,59.43674088,-23.30185318,-0.31399,0.00114,-8.544107486,0.031020996,-4.256543245,8.575128482,1.056436672,0.946578272,12.34220879,2.75787539,1.633583987,1.753839567,13.3475101,14.27291681,-952.615417,-952.306819,-952.618323,8.397383617,0.079076328,4.159153644,4.238229973,2.159404874,0.463090554,29.3
00007643_LB-C,N#Cc1ccc(N2[C]N3CC[C@@H](Cl)C3=N2)cc1,93.82196045,-120.5668488,-0.32196,-0.00835,-8.760982344,-0.22721519,-4.494098767,8.533767154,1.18335334,0.845056135,12.0093542,2.541000532,1.482600277,1.620097097,13.19652639,14.13917434,-1141.852632,-1141.534807,-1141.86387,8.648463205,0.305801713,4.171330746,4.477132459,2.402676301,0.416202549,29.4
00007644_LB-C,N#Cc1ccc(N2[C]N3CC[C@@H](F)C3=N2)cc1,95.01487732,-120.4493103,-0.32273,-0.00605,-8.781935122,-0.16462897,-4.473282046,8.617306152,1.161050328,0.861289107,12.06257628,2.520047754,1.483561407,1.618147959,13.19748752,14.1372252,-781.493485,-781.174211,-781.502224,8.687892524,0.237800425,4.225046049,4.462846474,2.357015571,0.424265335,29.4
00007645_LB-C,N#Cc1ccc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc1,52.86777878,-70.579216,-0.31543,0.00062,-8.583291902,0.016871068,-4.283210417,8.60016297,1.066601385,0.93755738,12.31263253,2.718690974,1.602538223,1.727482062,13.31646434,14.24655931,-913.296479,-912.986575,-913.300108,8.432921706,0.098750171,4.167085767,4.265835938,2.183463128,0.457988041,29.4
00007646_LB-C,N#Cc1ccc(N2[C]OC(C(F)(F)F)=N2)cc1,30.13233185,-163.1737671,-0.34965,-0.02631,-9.51446601,-0.715931934,-5.115198972,8.798534076,1.486910223,0.672535561,11.44372125,1.787516866,1.433399777,1.472460248,13.14732589,13.99153749,-922.449209,-922.100263,-922.476594,9.495309184,0.745184189,4.375062498,5.120246687,2.996177328,0.333758617,27.6
00007647_LB-C,N#Cc1ccc(N2[C]OC(CCO)=N2)cc1,74.4930954,-155.8504333,-0.33155,-0.01043,-9.02193967,-0.283814902,-4.652877286,8.738124768,1.238782211,0.807244398,11.88538311,2.280043206,1.475757685,1.572642277,13.1896838,14.09171952,-739.223813,-738.894023,-739.236001,8.974047606,0.331652543,4.321197531,4.652850075,2.5049785,0.399205023,27.6
00007648_LB-C,N#Cc1ccc(N2[C]OC(Cc3ccccc3)=N2)cc1,66.07237244,-106.361145,-0.33106,-0.01087,-9.008606084,-0.295787918,-4.652197001,8.712818166,1.242017022,0.805141945,11.87848992,2.293376792,1.555514654,1.634669119,13.26944077,14.15374636,-855.73389,-855.405434,-855.747458,8.937747598,0.369204275,4.284271662,4.653475937,2.527248504,0.395687246,27.7
00007650_LB-C,N#Cc1ccc(N2[C]OC(F)=N2)cc1,46.75418472,-180.4764099,-0.34408,-0.0222,-9.362898512,-0.60409308,-4.983495796,8.758805432,1.417729309,0.705353267,11.55131871,1.939084364,1.38413956,1.440491866,13.09806567,13.95956911,-684.607398,-684.263042,-684.6301,9.370408858,0.617753203,4.376327828,4.994081031,2.849517486,0.350936608,27.6
00007651_LB-C,N#Cc1ccc(N2[C]OC(c3ccccc3)=N2)cc1,66.49877167,-121.191597,-0.32398,-0.01817,-8.815949372,-0.494431138,-4.655190255,8.321518234,1.302093903,0.767993766,11.75669439,2.486033504,1.521617315,1.602013761,13.23554343,14.12109101,-816.419776,-816.098807,-816.440839,8.734015847,0.573153718,4.080431064,4.653584782,2.653622986,0.376843284,27.6
00007652_LB-C,N#Cc1ccc(N2[C]OC=N2)cc1,47.70541763,-181.5688782,-0.33967,-0.01628,-9.242896238,-0.443001592,-4.842948915,8.799894646,1.332638352,0.750391131,11.69898168,2.059086638,1.368902194,2.196935165,13.08282831,14.71601241,-585.357742,-584.998116,-585.374336,9.785926936,0.451545972,4.667190482,5.118736454,2.806984521,0.356254191,27.6
00007653_LB-C,N#Cc1ccc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)cc1,16.15735054,-146.6635895,-0.34838,-0.02189,-9.479907532,-0.595657546,-5.037782539,8.884249986,1.428328387,0.70011911,11.5341578,1.822075344,1.476392855,1.852381704,13.19031897,14.37145895,-1566.485894,-1566.144729,-1566.509747,9.283577281,0.649073524,4.317251878,4.966325403,2.856491664,0.350079789,29
00007654_LB-C,N#Cc1ccc(N2[C]SC(CCO)=C2CCO)cc1,80.82907104,-24.90128326,-0.32038,-0.01336,-8.717988332,-0.363544304,-4.540766318,8.354444028,1.233987485,0.81038099,11.89566686,2.583994544,1.575751442,2.541152607,13.28967756,15.06022985,-1200.020407,-1199.711506,-1200.037636,8.405628671,0.468825211,3.96840173,4.437226941,2.480719476,0.40310886,28.8
00007655_LB-C,N#Cc1ccc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc1,-43.52507019,-47.6713562,-0.31479,-0.00917,-8.565876606,-0.249528538,-4.407702572,8.316348068,1.168051277,0.856126798,12.04565092,2.73610627,1.693211138,2.67190596,13.40713725,15.19098321,-1433.041839,-1432.741873,-1433.056735,8.162494812,0.405341014,3.878576899,4.283917913,2.365810085,0.422688197,29.1
00007656_LB-C,N#Cc1ccc(N2[C]SC(Cl)=C2Cl)cc1,44.66766739,-169.3570557,-0.33452,-0.01638,-9.102757528,-0.445722732,-4.77424013,8.657034796,1.316465127,0.759609943,11.72920685,2.199225348,1.379134513,2.114666698,13.09306063,14.63374394,-1811.505879,-1811.17951,-1811.525064,8.880957407,0.522050709,4.179453349,4.701504058,2.64438176,0.378160224,29.1
00007657_LB-C,N#Cc1ccc(N2[C]SC(F)=C2F)cc1,41.26118469,-166.2419281,-0.33976,-0.01974,-9.245345264,-0.537153036,-4.89124915,8.708192228,1.373667325,0.727978297,11.62549806,2.056637612,1.388043088,1.992886222,13.1019692,14.51196347,-1090.78293,-1090.447601,-1090.804269,9.124771551,0.580664065,4.272053743,4.852717808,2.756153309,0.362824519,29.6
00007658_LB-C,N#Cc1ccc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc1,-23.72053719,-70.62095642,-0.30605,-0.00654,-8.32804897,-0.177962556,-4.253005763,8.150086414,1.109685045,0.901156598,12.19328745,2.973933906,1.633304031,1.741817569,13.34723015,14.26089481,-1354.411561,-1354.115147,-1354.423855,8.06583992,0.334536952,3.865651484,4.200188436,2.281838258,0.438243156,29.4
00007659_LB-C,N#Cc1ccc(N2[C]SC=C2)cc1,50.07651901,-169.5449677,-0.3274,-0.01235,-8.90901236,-0.33606079,-4.622536575,8.57295157,1.246236154,0.802416137,11.86955297,2.392970516,1.377740935,2.36390318,13.09166705,14.88298043,-892.301453,-891.980978,-892.31558,8.720573415,0.384415448,4.168078984,4.552494431,2.486181959,0.402223174,29.7
00007660_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(C(F)(F)F)=C2C(F)(F)F)cc([N+](=O)[O-])c1,25.62339211,-92.72132874,-0.37417,-0.07004,-10.18168954,-1.905886456,-6.043787997,8.275803082,2.20687787,0.453128836,10.72436547,1.120293338,1.73361701,1.669594306,13.44754313,14.18867155,-2180.530914,-2180.15431,-2180.601809,10.24792209,1.929152203,4.159384941,6.088537144,4.456221903,0.224405342,36.2
00007661_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(C(F)(F)F)=N2)cc([N+](=O)[O-])c1,26.69718742,-84.29239655,-0.37719,-0.07291,-10.26386797,-1.983983174,-6.12392557,8.279884792,2.26467308,0.441564837,10.68645128,1.03811491,1.705882556,1.63618961,13.41980867,14.15526686,-1859.47447,-1859.105716,-1859.540682,10.0343126,1.801721217,4.116295689,5.918016906,4.254179819,0.235062936,37.3
00007662_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(CCO)=C2CCO)cc([N+](=O)[O-])c1,-4.02769804,-21.94947815,-0.33056,-0.06262,-8.995000384,-1.703977868,-5.349489126,7.291022516,1.962484264,0.509558226,10.90937716,2.306982492,1.779050632,1.805311846,13.49297675,14.32438909,-1814.073365,-1813.756578,-1814.137916,8.620217772,1.756523081,3.431847345,5.188370427,3.921967526,0.254974064,36.4
00007663_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(CCO)=N2)cc([N+](=O)[O-])c1,30.41508293,-80.70436096,-0.3611,-0.07511,-9.82603654,-2.043848254,-5.934942397,7.782188286,2.263087191,0.44187427,10.6874658,1.475946336,1.73399314,1.694999554,13.44791925,14.2140768,-1676.247371,-1675.895504,-1676.323896,9.574793684,2.082352385,3.746220649,5.828573034,4.534204842,0.220545837,37.9
00007664_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(Cc3ccccc3)=C2Cc2ccccc2)cc([N+](=O)[O-])c1,-112.2806396,-46.32279205,-0.33001,-0.05874,-8.980034114,-1.598397636,-5.289215875,7.381636478,1.894959516,0.527715759,10.96890918,2.321948762,1.853644249,1.86819213,13.56757036,14.38726938,-2047.09935,-2046.782075,-2047.161358,8.633496935,1.687324491,3.473086222,5.160410713,3.833742819,0.260841701,36.2
00007665_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(Cc3ccccc3)=N2)cc([N+](=O)[O-])c1,-11.32275105,-59.37505722,-0.35219,-0.06742,-9.583582966,-1.834592588,-5.709087777,7.748990378,2.103092252,0.475490316,10.79768073,1.71839991,1.774675681,1.752094216,13.4886018,14.27117146,-1792.763456,-1792.415901,-1792.822013,9.457458127,1.59341795,3.932020089,5.525438038,3.882287581,0.257580094,37.8
00007666_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(Cl)=C2Cl)cc([N+](=O)[O-])c1,26.57169151,-83.13264465,-0.34886,-0.06613,-9.492969004,-1.799489882,-5.646229443,7.693479122,2.071878432,0.482653801,10.82116722,1.809013872,1.673843455,1.647932095,13.38776957,14.16700934,-2425.551859,-2425.211059,-2425.618979,9.27364512,1.826429168,3.723607976,5.550037144,4.136164776,0.241769865,36.7
00007667_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(Cl)=N2)cc([N+](=O)[O-])c1,25.6677494,-83.17565918,-0.36638,-0.07197,-9.969712732,-1.958404458,-5.964058595,8.011308274,2.219986656,0.450453158,10.71559289,1.332270144,1.675405241,1.620702509,13.38933136,14.13977976,-1981.986007,-1981.627895,-1982.05871,9.744728877,1.978350414,3.883189231,5.861539645,4.423895537,0.226045121,37.7
00007668_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(F)=C2F)cc([N+](=O)[O-])c1,26.70405197,-83.94032288,-0.35585,-0.06726,-9.68317669,-1.830238764,-5.756707727,7.852937926,2.110018197,0.473929562,10.79256358,1.618806186,1.676734537,1.637036349,13.39066065,14.15611359,-1704.828869,-1704.478399,-1704.896422,9.536779358,1.838211704,3.849283827,5.687495531,4.201769325,0.237994978,38.7
00007669_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(F)=N2)cc([N+](=O)[O-])c1,25.77212524,-83.46502686,-0.36975,-0.07282,-10.06141515,-1.981534148,-6.021474649,8.079881002,2.243730875,0.44568625,10.69996391,1.240567726,1.677269492,1.615837027,13.39119561,14.13491427,-1621.630629,-1621.26845,-1621.703879,9.855397641,1.99323505,3.931081295,5.924316345,4.464105614,0.224009037,38.8
00007670_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(c3ccccc3)=C2c2ccccc2)cc([N+](=O)[O-])c1,-59.4678421,-142.9482574,-0.31907,-0.05762,-8.682341398,-1.567920868,-5.125131133,7.11442053,1.846037145,0.541700909,11.01476146,2.619641478,1.815898459,1.848941345,13.52982457,14.36801859,-1968.464569,-1968.159283,-1968.525407,8.30725946,1.655487153,3.325886154,4.981373307,3.730446395,0.268064434,37.4
00007671_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C(c3ccccc3)=N2)cc([N+](=O)[O-])c1,40.728405,-65.57785034,-0.34599,-0.06718,-9.414872286,-1.828061852,-5.621467069,7.586810434,2.082620377,0.480164321,10.81300511,1.88711059,1.748803394,1.729399606,13.46272951,14.24847685,-1753.443166,-1753.105213,-1753.512707,9.196174264,1.892307967,3.651933148,5.544241116,4.208539464,0.237612124,37.9
00007672_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C=C2)cc([N+](=O)[O-])c1,28.16708374,-82.37657928,-0.35739,-0.06431,-9.725082246,-1.749965134,-5.73752369,7.975117112,2.063868005,0.48452711,10.82730913,1.57690063,1.672422694,1.879685101,13.38634881,14.39876235,-1506.349594,-1506.006211,-1506.414637,9.343932166,1.76991109,3.787010538,5.556921628,4.077012418,0.245277644,40.3
00007673_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc([N+](=O)[O-])c1,29.85229492,-81.15994263,-0.33314,-0.06068,-9.065205796,-1.651187752,-5.358196774,7.414018044,1.936215457,0.516471448,10.93204313,2.23677708,1.681637974,1.763083162,13.39556409,14.28216041,-1507.570074,-1507.246311,-1507.631648,8.810044498,1.675514744,3.567264877,5.242779621,3.852634876,0.259562619,43.4
00007674_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=C2)cc([N+](=O)[O-])c1,25.87851715,-82.94487,-0.36772,-0.07231,-10.00617601,-1.967656334,-5.986916171,8.038519674,2.229463054,0.448538494,10.70931539,1.295806868,1.67521061,1.736142834,13.38913672,14.25522008,-1522.383922,-1522.023218,-1522.456793,9.815260826,1.982921929,3.916169448,5.899091378,4.443025199,0.225071872,39.4
00007675_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)N=N2)cc([N+](=O)[O-])c1,25.08962631,-83.12651825,-0.37861,-0.0699,-10.30250815,-1.90207686,-6.102292507,8.400431294,2.21643226,0.45117553,10.71796129,0.999474722,1.664382134,1.594792106,13.37830825,14.11386935,-1538.392766,-1538.01862,-1538.462775,10.18103646,1.905042903,4.137996781,6.043039683,4.412561265,0.226625749,39.2
00007676_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc([N+](=O)[O-])c1,25.54796219,-93.03780365,-0.34997,-0.06624,-9.523173658,-1.802483136,-5.662828397,7.720690522,2.076732992,0.481525552,10.8174681,1.778809218,1.740057895,1.731492782,13.45398401,14.25057003,-2181.765831,-2181.425965,-2181.833189,9.248229672,1.832905481,3.707662096,5.540567577,4.139790558,0.241558114,43.4
00007677_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H](CCO)[C@@H]2CCO)cc([N+](=O)[O-])c1,-4.835057735,13.16774178,-0.32148,-0.05447,-8.747920872,-1.482204958,-5.115062915,7.265715914,1.800501763,0.555400734,11.05967826,2.554062004,1.785291763,1.86577943,13.49921788,14.38485668,-1815.292577,-1814.983777,-1815.349188,8.40288032,1.540464565,3.431207877,4.971672443,3.601869627,0.277633591,44.7
00007678_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc([N+](=O)[O-])c1,-113.3356781,-24.35150146,-0.32632,-0.05866,-8.879624048,-1.596220724,-5.237922386,7.283403324,1.883448554,0.530940969,10.97948349,2.422358828,1.853851839,1.930011756,13.56777795,14.449089,-2048.319646,-2048.007567,-2048.37778,8.492106501,1.581907528,3.455099486,5.037007014,3.671593214,0.272361327,43.4
00007679_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H](Cl)[C@@H]2Cl)cc([N+](=O)[O-])c1,28.37593842,-82.21339417,-0.35194,-0.06586,-9.576780116,-1.792142804,-5.68446146,7.784637312,2.075440434,0.48182544,10.81845132,1.72520276,1.689289978,1.689509329,13.40321609,14.20858657,-2426.783988,-2426.441973,-2426.851067,9.306706971,1.825313501,3.740696735,5.566010236,4.141002618,0.241487411,43.4
00007680_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H](F)[C@@H]2F)cc([N+](=O)[O-])c1,28.67371178,-82.60475159,-0.3549,-0.06575,-9.65732586,-1.78914955,-5.723237705,7.86817631,2.081514733,0.480419372,10.81384133,1.644657016,1.666287197,1.682324801,13.38021331,14.20140205,-1706.078105,-1705.731339,-1706.141955,9.435988332,1.73744789,3.849270221,5.586718111,4.054199557,0.246657814,42.4
00007681_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc([N+](=O)[O-])c1,-60.12012863,-143.2084961,-0.32783,-0.05568,-8.920713262,-1.515130752,-5.217922007,7.40558251,1.838255805,0.54399393,11.02227945,2.381269614,1.828024401,1.894269358,13.54195052,14.4133466,-1969.680586,-1969.367585,-1969.739416,8.517195411,1.600846662,3.458174375,5.059021037,3.700463175,0.270236441,44.3
00007682_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]3CCCC[C@H]32)cc([N+](=O)[O-])c1,34.59128952,36.36729813,-0.33381,-0.05815,-9.083437434,-1.58234291,-5.332890172,7.501094524,1.89570452,0.527508369,10.96822923,2.218545442,1.761418151,1.824218896,13.47534427,14.34329614,-1663.628396,-1663.306458,-1663.688228,8.760383693,1.628112485,3.566135604,5.194248089,3.782836129,0.264351922,40.5
00007683_LB-C,O=[N+]([O-])c1cc(N2[C]N(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc32)cc([N+](=O)[O-])c1,40.72049713,-65.59497833,-0.34567,-0.06351,-9.406164638,-1.728196014,-5.567180326,7.677968624,2.018339635,0.495456752,10.86314349,1.895818238,1.720844963,1.73574791,13.43477108,14.25482516,-1659.997842,-1659.66002,-1660.062944,9.192609571,1.771516563,3.710546504,5.482063067,4.049675086,0.246933391,38.5
00007684_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc([N+](=O)[O-])c1,-9.346284866,-62.12752914,-0.32762,-0.05106,-8.914998868,-1.389414084,-5.152206476,7.525584784,1.763665704,0.567000877,11.09771096,2.386984008,1.698828199,2.387929054,13.41275431,14.9070063,-1327.387862,-1327.070368,-1327.439638,8.639456232,1.408897446,3.615279393,5.024176839,3.491065305,0.286445515,35.1
00007685_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)cc([N+](=O)[O-])c1,-14.79994869,-79.84023285,-0.33223,-0.05399,-9.040443422,-1.469143486,-5.254793454,7.571299936,1.823521355,0.54838952,11.03669101,2.261539454,1.727425794,1.779695191,13.44135191,14.29877244,-1664.487848,-1664.160036,-1664.54271,8.920223457,1.492871827,3.713675815,5.206547642,3.649771776,0.273989735,37.3
00007686_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=C2CCO)CO[C@H]2Cc4ccccc4[C@H]23)cc([N+](=O)[O-])c1,-28.91696358,-26.3235836,-0.31687,-0.05157,-8.622476318,-1.403291898,-5.012884108,7.21918442,1.740432549,0.574569811,11.12252677,2.679506558,1.752852239,1.823591127,13.46677835,14.34266837,-1481.247608,-1480.9428,-1481.300597,8.294252411,1.441904875,3.426173768,4.868078643,3.458404517,0.289150675,33
00007687_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc([N+](=O)[O-])c1,-77.10435486,-95.94395447,-0.3118,-0.0513,-8.48451452,-1.39594482,-4.94022967,7.0885697,1.721494619,0.580890575,11.14325029,2.817468356,1.796972913,1.868816783,13.51089903,14.38789403,-1597.756937,-1597.458792,-1597.810239,8.112942853,1.450422043,3.331260405,4.781682448,3.431807222,0.291391659,41.4
00007688_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc([N+](=O)[O-])c1,-9.336977959,-62.09560776,-0.32446,-0.05216,-8.829010844,-1.419346624,-5.124178734,7.40966422,1.771821699,0.564390875,11.08915371,2.472972032,1.699889383,1.74400463,13.4138155,14.26308188,-1786.990397,-1786.675435,-1787.043433,8.570556967,1.44318381,3.563686578,5.006870389,3.517249699,0.284313053,33.2
00007689_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)cc([N+](=O)[O-])c1,-9.376399994,-62.13729095,-0.32725,-0.05206,-8.90493065,-1.416625484,-5.160778067,7.488305166,1.778348349,0.562319526,11.08236249,2.397052226,1.700134655,1.744156298,13.41406077,14.26323354,-1426.630239,-1426.311404,-1426.682849,8.675946719,1.431591754,3.622177483,5.053769236,3.525584213,0.283640934,33.9
00007690_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc([N+](=O)[O-])c1,-60.19068146,-141.7347565,-0.30867,-0.04835,-8.399342838,-1.31567119,-4.857507014,7.083671648,1.665476293,0.600428841,11.20730924,2.902640038,1.773245882,1.845288846,13.487172,14.36436609,-1558.445268,-1558.148807,-1558.496008,8.067118855,1.380706436,3.34320621,4.723912646,3.337417629,0.299632863,33.4
00007691_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-66.90193176,-141.7472534,-0.3354,-0.04413,-9.12670356,-1.200839082,-5.163771321,7.925864478,1.682121511,0.594487374,11.18782931,2.175279316,1.775559942,2.269160535,13.48948606,14.78823778,-1599.717559,-1599.394287,-1599.76271,8.796683701,1.228621921,3.78403089,5.012652811,3.320095546,0.301196151,37.5
00007692_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1,158.8387604,-46.36853027,-0.35725,-0.05492,-9.72127265,-1.494450088,-5.607861369,8.226822562,1.911315632,0.523199823,10.95410305,1.580710226,1.869297987,1.85962884,13.5832241,14.37870609,-2924.109644,-2923.763328,-2924.166631,9.423743202,1.550696052,3.936523575,5.487219627,3.824387008,0.261479813,40.8
00007693_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-64.41382599,-139.23349,-0.32969,-0.04578,-8.971326466,-1.245737892,-5.108532179,7.725588574,1.689004066,0.592064886,11.17988684,2.33065641,1.783253179,1.818806795,13.49717929,14.33788404,-1575.693654,-1575.366497,-1575.740624,8.90239999,1.278119458,3.812140266,5.090259724,3.398451034,0.294251702,50.2
00007694_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-65.38176727,-144.0409088,-0.32097,-0.04378,-8.734043058,-1.191315092,-4.962679075,7.542727966,1.632578008,0.612528158,11.24697855,2.567939818,1.773253311,1.827455308,13.48717943,14.34653255,-1500.463255,-1500.136311,-1500.507959,8.896603962,1.216458426,3.840072768,5.056531194,3.329169687,0.300375197,48.8
00007695_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc([N+](=O)[O-])c1,2.638054132,145.2953033,-0.33802,-0.0448,-9.197997428,-1.21907072,-5.208534074,7.978926708,1.700029853,0.588224964,11.16729712,2.103985448,1.722491647,1.746870455,13.43641776,14.2659477,-1233.737357,-1233.407991,-1233.782544,8.962509972,1.229601532,3.86645422,5.096055752,3.358346271,0.297765602,37.1
00007696_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc([N+](=O)[O-])c1,31.97478294,-39.1283493,-0.31772,-0.04754,-8.645606008,-1.293629956,-4.969617982,7.351976052,1.679623459,0.595371537,11.19072816,2.656376868,1.704458543,1.781581167,13.41838466,14.30065841,-1344.629171,-1344.313194,-1344.677119,8.598176538,1.304732207,3.646722165,4.951454372,3.361498257,0.297486396,33.3
00007697_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc([N+](=O)[O-])c1,30.29783249,-38.67687607,-0.33668,-0.04538,-9.161534152,-1.234853332,-5.198193742,7.92668082,1.70444722,0.586700479,11.16229887,2.140448724,1.697288485,1.730256015,13.4112146,14.24933326,-1269.416698,-1269.08594,-1269.462518,9.000388241,1.246826348,3.876780947,5.123607295,3.385715117,0.295358577,33.3
00007698_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc([N+](=O)[O-])c1,44.65383911,-62.80392456,-0.33587,-0.04498,-9.139492918,-1.223968772,-5.181730845,7.915524146,1.696055375,0.589603391,11.17181648,2.162489958,1.669717331,2.146961926,13.38364345,14.66603917,-1230.096099,-1229.769357,-1230.141474,8.891107259,1.234717275,3.828194992,5.062912267,3.347932991,0.298691761,38.3
00007699_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-63.06092453,-142.4816589,-0.33126,-0.0459,-9.014048364,-1.24900326,-5.131525812,7.765045104,1.695583014,0.589767644,11.17235501,2.287934512,1.783192065,2.13233291,13.49711818,14.65141016,-1674.926667,-1674.607003,-1674.97351,8.69850497,1.27466361,3.71192068,4.98658429,3.349481983,0.298553629,46.8
00007700_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1,159.6740875,-45.99776077,-0.34781,-0.05313,-9.464397034,-1.445741682,-5.455069358,8.018655352,1.8555344,0.5389283,11.00567107,1.837585842,1.873149069,1.9843747,13.58707518,14.50345195,-2999.316943,-2998.985059,-2999.372193,9.031028278,1.50342985,3.763799214,5.267229064,3.68559804,0.271326387,74.4
00007701_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-63.08983612,-140.6968384,-0.33335,-0.05373,-9.07092019,-1.462068522,-5.266494356,7.608851668,1.822611612,0.548663244,11.03758846,2.231062686,1.796250412,1.80938799,13.51017653,14.32846524,-1650.907271,-1650.578919,-1650.962403,8.934917613,1.500218905,3.717349354,5.217568259,3.661616913,0.273103392,47.2
00007703_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc([N+](=O)[O-])c1,2.686476469,145.7560425,-0.33844,-0.04809,-9.209426216,-1.308596226,-5.259011221,7.90082999,1.750271747,0.571339851,11.1119369,2.09255666,1.733256029,1.758772714,13.44718214,14.27784996,-1308.947507,-1308.612352,-1308.996021,9.120036767,1.32013386,3.899951454,5.220085313,3.493542292,0.28624242,46.2
00007704_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc([N+](=O)[O-])c1,32.89515305,-39.33293533,-0.31123,-0.04834,-8.469004022,-1.315399076,-4.892201549,7.153604946,1.672837414,0.597786726,11.19864669,2.832978854,1.71244965,1.801266744,13.42637576,14.32034399,-1419.842791,-1419.533655,-1419.891518,8.41202335,1.325929888,3.543046731,4.868976619,3.345557527,0.298903843,45.4
00007705_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc([N+](=O)[O-])c1,31.76721954,-39.14159012,-0.33653,-0.04863,-9.157452442,-1.323290382,-5.240371412,7.83416206,1.752675802,0.570556174,11.1093675,2.144530434,1.708557477,2.105082729,13.42248359,14.62415997,-1344.633675,-1344.302009,-1344.682756,9.025096192,1.335562723,3.844766735,5.180329458,3.489914362,0.286539982,37.6
00007706_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc([N+](=O)[O-])c1,43.33252716,-61.77083969,-0.33915,-0.0483,-9.22874631,-1.31431062,-5.271528465,7.91443569,1.755590256,0.569608994,11.10626204,2.073236566,1.682372916,1.707823282,13.39629903,14.22690053,-1305.312994,-1304.975873,-1305.361693,9.173534379,1.325167969,3.924183205,5.249351174,3.511009337,0.284818382,35.9
00007707_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc([N+](=O)[O-])c1,43.53214645,-60.86702347,-0.33433,-0.04866,-9.097587362,-1.324106724,-5.210847043,7.773480638,1.746510229,0.572570365,11.11597131,2.204395514,1.690848548,2.221190702,13.40477466,14.74026795,-1343.430235,-1343.09645,-1343.479466,9.082757149,1.339644433,3.871556358,5.211200791,3.507195967,0.285128065,38.6
00007708_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc([N+](=O)[O-])c1,13.98025513,-35.6110611,-0.33529,-0.04567,-9.123710306,-1.242744638,-5.183227472,7.880965668,1.704476847,0.586690281,11.16226544,2.17827257,1.705884942,1.734488374,13.41981106,14.25356562,-1307.529392,-1307.199002,-1307.575738,8.990374446,1.261139544,3.864617451,5.125756995,3.399221929,0.29418497,36.1
00007709_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-17.94333839,-126.0964966,-0.32682,-0.04392,-8.893229748,-1.195124688,-5.044177218,7.69810506,1.652596555,0.605108365,11.22265172,2.408753128,1.759162781,1.821599981,13.4730889,14.34067723,-1635.610327,-1635.291895,-1635.655211,8.664980525,1.221356478,3.721812024,4.943168501,3.28266375,0.304630652,54.1
00007710_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1,179.7439728,-43.68837357,-0.34114,-0.04771,-9.282896996,-1.298255894,-5.290576445,7.984641102,1.752752488,0.570531211,11.10928566,2.01908588,1.850422194,1.859582715,13.56434831,14.37865996,-2959.992451,-2959.661182,-2960.042068,9.014293267,1.350148034,3.832072616,5.18222065,3.504032094,0.285385514,40.8
00007711_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-8.950612068,-127.955574,-0.33587,-0.04779,-9.139492918,-1.300432806,-5.219962862,7.839060112,1.737964239,0.575385832,11.12520222,2.162489958,1.771023453,1.788149448,13.48494957,14.30722669,-1611.587546,-1611.260091,-1611.636344,8.910508987,1.327861897,3.791323545,5.119185442,3.456056873,0.28934709,40.8
00007712_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-9.034136772,-127.8858261,-0.33106,-0.04547,-9.008606084,-1.237302358,-5.122954221,7.771303726,1.688562233,0.592219807,11.18039477,2.293376792,1.761122767,1.788156765,13.47504888,14.30723401,-1536.360332,-1536.037692,-1536.406853,8.779486096,1.265901539,3.756792278,5.022693818,3.357578929,0.297833654,35
00007713_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc([N+](=O)[O-])c1,-11.93990993,129.969574,-0.332,-0.04517,-9.0341848,-1.229138938,-5.131661869,7.805045862,1.686982627,0.592774332,11.18221286,2.267798076,1.704918386,1.735799767,13.4188445,14.25487701,-1269.630006,-1269.305104,-1269.675532,8.841038283,1.238826196,3.801106043,5.03993224,3.3412534,0.299288884,42.9
00007714_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc([N+](=O)[O-])c1,42.77806473,-61.6779747,-0.3226,-0.04772,-8.77839764,-1.298528008,-5.038462824,7.479869632,1.696961904,0.58928842,11.17078381,2.523585236,1.687950799,1.751511805,13.40187691,14.27058905,-1380.521996,-1380.200567,-1380.570001,8.746533091,1.306283257,3.720124917,5.026408174,3.39568962,0.294490991,33.1
00007715_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc([N+](=O)[O-])c1,43.5404129,-61.94831085,-0.33288,-0.04531,-9.058130832,-1.232948534,-5.145539683,7.825182298,1.691754749,0.591102227,11.17673063,2.243852044,1.678702072,1.709361915,13.39262819,14.22843916,-1305.31034,-1304.984415,-1305.355968,8.868875545,1.241601759,3.813636893,5.055238652,3.350533696,0.298459914,33.2
00007716_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc([N+](=O)[O-])c1,63.97113419,-88.64682007,-0.33355,-0.04501,-9.07636247,-1.224785114,-5.150573792,7.851577356,1.689368211,0.591937266,11.17946842,2.225620406,1.650303093,1.681699546,13.36422921,14.20077679,-1265.989641,-1265.663367,-1266.034931,8.878372324,1.232404306,3.822984009,5.055388315,3.342539618,0.299173717,36
00007717_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-94.31871033,-124.9347153,-0.34387,-0.04757,-9.357184118,-1.294446298,-5.325815208,8.06273782,1.758974945,0.56851293,11.10266844,1.944798758,1.800446371,2.129194011,13.51437249,14.64827126,-1936.820567,-1936.489231,-1936.869345,9.01611643,1.327317669,3.844399381,5.17171705,3.478652267,0.287467652,37.1
00007718_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1,149.5079651,-54.49868393,-0.35737,-0.05303,-9.724538018,-1.443020542,-5.58377928,8.281517476,1.882420169,0.531231027,10.98043448,1.577444858,1.885377842,1.971635292,13.59930396,14.49071254,-3261.208503,-3260.865433,-3261.263851,9.335414998,1.506096567,3.914659215,5.420755783,3.753148312,0.266442974,64.6
00007719_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-62.27095413,-143.6481018,-0.33109,-0.04932,-9.009422426,-1.342066248,-5.175744337,7.667356178,1.746907853,0.572440039,11.11554402,2.29256045,1.806707708,1.838691212,13.52063382,14.35776846,-1912.795138,-1912.457591,-1912.845658,9.185126436,1.374719928,3.905203254,5.279923182,3.569287819,0.280167936,49.7
00007720_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-62.66147232,-145.1199188,-0.32238,-0.04743,-8.772411132,-1.290636702,-5.031523917,7.48177443,1.691860211,0.591065381,11.17660982,2.529571744,1.79736553,1.842194525,13.51129164,14.36127177,-1837.565672,-1837.252529,-1837.614143,8.52105943,1.318963769,3.60104783,4.9200116,3.361037576,0.297527171,57.9
00007721_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc([N+](=O)[O-])c1,9.517366409,135.0393982,-0.34291,-0.04898,-9.331061174,-1.332814372,-5.331937773,7.998246802,1.777237007,0.562671155,11.08351536,1.970921702,1.750465133,2.08313191,13.46439125,14.60220916,-1570.849049,-1570.517753,-1570.89862,9.015027974,1.348896309,3.833065832,5.181962142,3.502774647,0.285487963,42.8
00007722_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc([N+](=O)[O-])c1,18.07192993,-48.31889725,-0.31981,-0.05163,-8.702477834,-1.404924582,-5.053701208,7.297553252,1.749894452,0.571463038,11.11234078,2.599505042,1.733248345,1.796892733,13.44717446,14.31596998,-1681.733458,-1681.415205,-1681.785704,8.660109684,1.421686804,3.61921144,5.040898244,3.510523705,0.284857783,35.9
00007723_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc([N+](=O)[O-])c1,18.14933586,-48.17886734,-0.34356,-0.04908,-9.348748584,-1.335535512,-5.342142048,8.013213072,1.780714016,0.561572488,11.07991323,1.953234292,1.726893784,1.741181256,13.4408199,14.2602585,-1606.518774,-1606.1796,-1606.568474,9.229399384,1.35240658,3.938496402,5.290902982,3.553850443,0.281384942,33.4
00007724_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc([N+](=O)[O-])c1,26.89349937,-63.31744385,-0.34853,-0.04921,-9.483989242,-1.339072994,-5.411531118,8.144916248,1.797726837,0.556258036,11.06248905,1.817993634,1.7026719,1.706096424,13.41659801,14.22517367,-1567.19844,-1566.858562,-1567.248275,9.248556209,1.356080119,3.946238045,5.302318164,3.562199947,0.280725399,33.8
00007725_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-93.51132202,-40.36421585,-0.33305,-0.04845,-9.06275677,-1.31839233,-5.19057455,7.74436444,1.739462571,0.574890208,11.12357724,2.239226106,1.826337738,1.85133613,13.54026385,14.37041338,-1753.577538,-1753.246508,-1753.627427,9.007789742,1.357549535,3.825120104,5.182669638,3.511009308,0.284818385,49.7
00007726_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1,137.375351,-40.47098541,-0.35338,-0.0546,-9.615964532,-1.48574244,-5.550853486,8.130222092,1.894903612,0.527731328,10.96896023,1.686018344,1.908792106,1.997870639,13.62271822,14.51694788,-3077.963881,-3077.624313,-3078.020248,9.240120675,1.533824984,3.853147846,5.38697283,3.765684244,0.265555988,60.9
00007727_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-92.24117279,-39.87609482,-0.32983,-0.04712,-8.975136062,-1.282201168,-5.128668615,7.692934894,1.709571323,0.58494196,11.15653332,2.326846814,1.831491939,1.862168803,13.54541805,14.38124605,-1729.551645,-1729.223436,-1729.600228,8.931026383,1.322011446,3.804507468,5.126518914,3.453955131,0.289523159,50.3
00007728_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-92.7293396,-40.17063141,-0.33317,-0.04873,-9.066022138,-1.326011522,-5.19601683,7.740010616,1.744092627,0.573364043,11.1185735,2.235960738,1.826346284,1.8355105,13.5402724,14.35458775,-1654.330232,-1654.002731,-1654.380529,8.911760711,1.368651786,3.771554463,5.140206249,3.502762659,0.28548894,34.2
00007729_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C2CCCCC2)cc([N+](=O)[O-])c1,44.44941711,149.1026611,-0.33697,-0.04588,-9.169425458,-1.248459032,-5.208942245,7.920966426,1.712737932,0.583860485,11.15298756,2.132557418,1.777208443,2.202545112,13.49113456,14.72162236,-1387.592798,-1387.26828,-1387.639432,8.830589105,1.268976428,3.780806339,5.049782766,3.37233697,0.296530272,43
00007730_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3COc2ccccc2)cc([N+](=O)[O-])c1,38.47150803,19.07385826,-0.31285,-0.04598,-8.51308649,-1.251180172,-4.882133331,7.261906318,1.64111356,0.609342354,11.23653344,2.788896386,1.758906074,1.844300599,13.47283219,14.36337784,-1498.490434,-1498.178495,-1498.537113,8.488296905,1.270200941,3.609047982,4.879248923,3.298247927,0.303191277,35.1
00007731_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3Cc2ccccc2)cc([N+](=O)[O-])c1,33.87602234,36.26848221,-0.33674,-0.04571,-9.163166836,-1.243833094,-5.203499965,7.919333742,1.709513247,0.584961831,11.15659848,2.13881604,1.75461996,1.776996446,13.46854607,14.29607369,-1423.273775,-1422.943505,-1423.320297,8.987109078,1.265928751,3.860590164,5.126518914,3.403779612,0.293791054,35
00007732_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3c2ccccc2)cc([N+](=O)[O-])c1,-2.36071682,-21.65372658,-0.33871,-0.04646,-9.216773294,-1.264241644,-5.240507469,7.95253165,1.726677726,0.57914687,11.13753331,2.085209582,1.731728514,1.749504462,13.44565463,14.26858171,-1383.955739,-1383.62664,-1384.003045,8.955244529,1.287262488,3.83399102,5.121253508,3.420357189,0.292367126,33.6
00007733_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-137.6971588,-31.99448586,-0.32529,-0.04415,-8.851596306,-1.20138331,-5.026489808,7.650212996,1.651300415,0.605583327,11.22420895,2.45038657,1.860086709,1.898084055,13.57401282,14.4171613,-1870.087421,-1869.762331,-1870.133174,8.846154026,1.245003184,3.800575421,5.045578605,3.349211717,0.298577721,49.3
00007734_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1,-132.454071,-95.09064484,-0.34027,-0.04946,-9.259223078,-1.345875844,-5.302549461,7.913347234,1.776557375,0.562886408,11.0842211,2.042759798,1.935219704,2.171598185,13.64914582,14.69067543,-3194.477821,-3194.145072,-3194.529983,9.054566139,1.419401047,3.817582546,5.236983593,3.592063409,0.278391522,64.3
00007735_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-130.6318665,-12.63339996,-0.32917,-0.04913,-8.957176538,-1.336896082,-5.14703631,7.620280456,1.738255103,0.575289552,11.12488655,2.344806338,1.869201093,1.905412698,13.58312721,14.42448994,-1846.064963,-1845.740764,-1846.116205,8.821908669,1.394366559,3.713771055,5.108137614,3.513015409,0.28465574,39.1
00007736_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-133.3409576,-26.3314991,-0.31948,-0.04431,-8.693498072,-1.205737134,-4.949617603,7.487760938,1.63591724,0.611277866,11.24287929,2.608484804,1.859203168,1.905788227,13.57312928,14.42486547,-1770.833442,-1770.509778,-1770.879534,8.80735057,1.254227849,3.77656136,5.030789209,3.350778347,0.298438123,49
00007737_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc([N+](=O)[O-])c1,-34.83626175,74.98404694,-0.32916,-0.04464,-8.956904424,-1.214716896,-5.08581066,7.742187528,1.670423893,0.598650441,11.2014785,2.345078452,1.816374077,1.826853674,13.53030019,14.34593092,-1504.112707,-1503.786993,-1504.158721,8.86313394,1.25210536,3.80551429,5.05761965,3.360848833,0.297543879,42.7
00007738_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc([N+](=O)[O-])c1,-39.50837326,-76.53704071,-0.30991,-0.04464,-8.433084974,-1.214716896,-4.823900935,7.218368078,1.611861572,0.620400671,11.27278969,2.868897902,1.800712755,1.884718536,13.51463887,14.40379578,-1614.998693,-1614.690471,-1615.04438,8.387152131,1.243207232,3.57197245,4.815179681,3.245539501,0.308115184,38.3
00007739_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc([N+](=O)[O-])c1,-88.70285034,-86.14435577,-0.33452,-0.04583,-9.102757528,-1.247098462,-5.174927995,7.855659066,1.704496054,0.58668367,11.16224376,2.199225348,1.797790395,1.821908047,13.51171651,14.34098529,-1539.786704,-1539.45949,-1539.833838,8.90395104,1.282582128,3.810684456,5.093266584,3.403767065,0.293792137,33.3
00007740_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc([N+](=O)[O-])c1,-29.39450073,-98.64836121,-0.33448,-0.04481,-9.101669072,-1.219342834,-5.160505953,7.882326238,1.689274263,0.591970186,11.17957635,2.200313804,1.775954071,1.805331981,13.48988019,14.32440923,-1500.464806,-1500.137322,-1500.51073,8.911298118,1.249656334,3.830820892,5.080477226,3.368892669,0.29683344,38
00007741_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-38.72314072,-133.664978,-0.32956,-0.04735,-8.967788984,-1.28845979,-5.128124387,7.679329194,1.712236776,0.584031376,11.15354785,2.334193892,1.776565723,1.847465561,13.49049184,14.36654281,-2059.322475,-2059.003811,-2059.371234,8.67129357,1.326800653,3.672246458,4.999047111,3.402613673,0.293891724,53.1
00007742_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1,176.7624054,-42.88756561,-0.36163,-0.05798,-9.840458582,-1.577716972,-5.709087777,8.26274161,1.972328604,0.507014905,10.90103852,1.461524294,1.872781366,1.908205957,13.58670748,14.4272832,-3383.710193,-3383.363095,-3383.769935,9.445022517,1.625663459,3.909679529,5.535342988,3.918482546,0.25520083,60.5
00007743_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-62.9724884,-141.6884918,-0.33513,-0.05212,-9.119356482,-1.418258168,-5.268807325,7.701098314,1.802361786,0.554827564,11.05779905,2.182626394,1.788468685,1.807924923,13.5023948,14.32700217,-2035.298462,-2034.969366,-2035.352084,8.955162894,1.459129691,3.748016602,5.207146293,3.617162808,0.276459771,43.1
00007744_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-65.04785156,-143.6920319,-0.33079,-0.04799,-9.001259006,-1.305875086,-5.153567046,7.69538392,1.725661356,0.579487972,11.13865166,2.30072387,1.777647423,2.084628683,13.49157354,14.60370593,-1960.067007,-1959.734896,-1960.116317,9.037205265,1.341794134,3.847705566,5.1894997,3.499606021,0.285746451,38.1
00007745_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)cc([N+](=O)[O-])c1,3.052704096,144.1661835,-0.34063,-0.04973,-9.269019182,-1.353222922,-5.311121052,7.91579626,1.781754223,0.561244636,11.07883832,2.032963694,1.726678782,1.748004462,13.4406049,14.26708171,-1693.344136,-1693.00597,-1693.394812,9.201970292,1.378964906,3.911502693,5.290467599,3.577787057,0.279502381,52.8
00007746_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc([N+](=O)[O-])c1,43.20360565,-59.12061691,-0.31729,-0.05131,-8.633905106,-1.396216934,-5.01506102,7.237688172,1.737491063,0.575542529,11.12571597,2.66807777,1.707649592,1.785799453,13.42157571,14.3048767,-1804.237259,-1803.920638,-1804.289259,8.615700679,1.4149928,3.60035394,5.01534674,3.493226408,0.286268304,35.3
00007747_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc([N+](=O)[O-])c1,29.00656509,-38.9226265,-0.34087,-0.04893,-9.275549918,-1.331453802,-5.30350186,7.944096116,1.770316696,0.564870682,11.09072682,2.026432958,1.701017623,1.721319707,13.41494374,14.24039695,-1729.022258,-1728.684391,-1729.071945,9.193834084,1.352052832,3.920890626,5.272943458,3.545614423,0.282038564,35.1
00007748_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc([N+](=O)[O-])c1,44.96885681,-63.4466362,-0.34637,-0.04871,-9.425212618,-1.325467294,-5.375339956,8.099745324,1.78365359,0.560646981,11.07687882,1.876770258,1.675145866,1.68693021,13.38907198,14.20600746,-1689.69986,-1689.36191,-1689.749277,9.19609263,1.344705754,3.925693438,5.270399192,3.537860009,0.282656747,33.8
00007749_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-38.72065353,-133.6519775,-0.32956,-0.04754,-8.967788984,-1.293629956,-5.13070947,7.674159028,1.715118202,0.583050194,11.1503309,2.334193892,1.776716943,1.839908275,13.49064306,14.35898552,-1698.965013,-1698.645777,-1699.013761,8.68685849,1.326501327,3.680178582,5.006679909,3.405655888,0.293629196,52.8
00007750_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1,176.8537598,-42.79475403,-0.35801,-0.05624,-9.741953314,-1.530369136,-5.636161225,8.211584178,1.93423782,0.516999507,10.93377445,1.560029562,1.87125639,1.943854805,13.5851825,14.46293205,-3023.349764,-3023.006058,-3023.407574,9.352721448,1.573091034,3.889815207,5.462906241,3.836087707,0.260682257,63.5
00007751_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-62.85058594,-142.176178,-0.32785,-0.05089,-8.92125749,-1.384788146,-5.153022818,7.536469344,1.761676652,0.567641059,11.09980989,2.380725386,1.786545521,1.810692754,13.50047164,14.32977,-1674.940777,-1674.619983,-1674.992775,8.729253852,1.414938377,3.657157737,5.072096114,3.517233989,0.284314323,55.1
00007752_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-64.95698547,-143.6532593,-0.33083,-0.04824,-9.002347462,-1.312677936,-5.157512699,7.689669526,1.729589103,0.578172005,11.13433708,2.299635414,1.777877638,1.796867301,13.49180375,14.31594455,-1599.709521,-1599.383882,-1599.758802,8.861093085,1.341005003,3.760044041,5.101049044,3.460159119,0.28900405,37.9
00007753_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)cc([N+](=O)[O-])c1,2.70137763,144.9956055,-0.34597,-0.04872,-9.414328058,-1.325739408,-5.370033733,8.08858865,1.782589246,0.56098173,11.07797634,1.887654818,1.726970628,2.066458556,13.44089674,14.5855358,-1332.985218,-1332.649343,-1333.034389,9.139628975,1.338011749,3.900808613,5.238820362,3.51789097,0.284261226,37.1
00007754_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)cc([N+](=O)[O-])c1,43.21094894,-59.12406921,-0.31645,-0.04876,-8.61104753,-1.326827864,-4.968937697,7.284219666,1.694782898,0.590046077,11.17326789,2.690935346,1.705301667,1.788637211,13.41922778,14.30771446,-1443.880526,-1443.564937,-1443.929673,8.587618515,1.337358676,3.625129919,4.962488595,3.396608343,0.294411336,36.5
00007755_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)cc([N+](=O)[O-])c1,28.97620773,-38.9528923,-0.34071,-0.04926,-9.271196094,-1.340433564,-5.305814829,7.93076253,1.774840117,0.563431033,11.08600673,2.030786782,1.701314803,2.072502621,13.41524092,14.59157987,-1368.664633,-1368.327425,-1368.714376,9.175901771,1.35357667,3.911162551,5.264739221,3.543381118,0.282216326,35.1
00007756_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)cc([N+](=O)[O-])c1,45.11063004,-63.64238739,-0.34244,-0.04882,-9.318271816,-1.328460548,-5.323366182,7.989811268,1.773397804,0.563889274,11.08750913,1.98371106,1.67443898,2.016907785,13.3883651,14.53598503,-1329.343705,-1329.009457,-1329.392973,9.095356027,1.340651255,3.877352386,5.218003641,3.511102331,0.284810839,38.1
00007757_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-123.4614944,-44.51075363,-0.32526,-0.04387,-8.850779964,-1.193764118,-5.022272041,7.657015846,1.647065708,0.607140319,11.22931376,2.451202912,1.841562026,2.055965859,13.55548814,14.57504311,-1830.767898,-1830.4547,-1830.81336,8.522556057,1.237084667,3.642735695,4.879820362,3.268511465,0.305949669,49.5
00007758_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1,-132.4678955,-98.89206696,-0.34112,-0.04693,-9.282352768,-1.277031002,-5.279691885,8.005321766,1.741038475,0.574369846,11.12187116,2.019630108,1.9181692,2.208878924,13.63209531,14.72795617,-3155.151953,-3154.823296,-3155.201381,8.94321709,1.345005079,3.799106005,5.144111084,3.482645498,0.287138039,40.2
00007759_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-121.4335251,-35.19126511,-0.31757,-0.04188,-8.641524298,-1.139613432,-4.890568865,7.501910866,1.594104772,0.62731134,11.29544729,2.660458578,1.845426061,1.891094246,13.55935218,14.41017149,-1806.739677,-1806.418769,-1806.783348,8.732355951,1.188349049,3.772003451,4.9603525,3.261542208,0.306603421,54.9
00007760_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1,-127.011467,-33.13522339,-0.33042,-0.04526,-8.991190788,-1.231587964,-5.111389376,7.759602824,1.683481871,0.594006991,11.1862543,2.310792088,1.843101164,1.864559009,13.55702728,14.38363626,-1731.519301,-1731.19478,-1731.566263,8.830670739,1.277901767,3.776384486,5.054286253,3.382310464,0.295655887,34.2
00007761_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc([N+](=O)[O-])c1,-28.30576324,65.24893951,-0.33344,-0.04432,-9.073369216,-1.206009248,-5.139689232,7.867359968,1.678860857,0.595641977,11.19161483,2.22861366,1.796921474,1.822342516,13.51084759,14.34141976,-1464.786744,-1464.460942,-1464.832112,8.865528543,1.234526795,3.815500874,5.050027669,3.341996281,0.299222356,33.5
00007762_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc([N+](=O)[O-])c1,-28.62010574,-98.59620667,-0.314,-0.04752,-8.5443796,-1.293085728,-4.918732664,7.251293872,1.668249243,0.599430813,11.20403707,2.757603276,1.782292753,1.855610902,13.49621887,14.37468815,-1575.681645,-1575.369993,-1575.730275,8.480487233,1.323290382,3.578598425,4.901888807,3.357252061,0.297862651,35.9
00007763_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc([N+](=O)[O-])c1,-65.91744995,-143.7362976,-0.33269,-0.04526,-9.052960666,-1.231587964,-5.142274315,7.821372702,1.690431216,0.591565034,11.178248,2.24902221,1.776155061,1.797484894,13.49008118,14.31656214,-1500.471015,-1500.145281,-1500.517531,8.863678168,1.265765482,3.798956343,5.064721825,3.376112391,0.29619867,34
00007764_LB-C,O=[N+]([O-])c1cc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc([N+](=O)[O-])c1,-18.18889999,-106.2186203,-0.33386,-0.04533,-9.084798004,-1.233492762,-5.159145383,7.851305242,1.695054533,0.589951521,11.17295787,2.217184872,1.753916938,1.781794323,13.46784305,14.30087157,-1461.146677,-1460.818729,-1461.193127,8.923924207,1.26396953,3.829977339,5.093946869,3.387525879,0.295200697,33.6
00007765_LB-C,O=[N+]([O-])c1cc(N2[C]N3C=CC=CC3=N2)cc([N+](=O)[O-])c1,79.53158569,-114.6070557,-0.32465,-0.04984,-8.83418101,-1.356216176,-5.095198593,7.477964834,1.735836506,0.576091122,11.12751461,2.467801866,1.557735595,1.647458867,13.27166171,14.16653611,-1035.925989,-1035.604321,-1035.967381,8.753036615,1.126334269,3.813351173,4.939685442,3.199350277,0.312563462,32.7
00007766_LB-C,O=[N+]([O-])c1cc(N2[C]N3CCCC3=N2)cc([N+](=O)[O-])c1,93.64936066,-109.3699265,-0.34044,-0.04556,-9.263849016,-1.239751384,-5.2518002,8.024097632,1.718660877,0.581848353,11.1463905,2.03813386,1.567007719,1.599874966,13.28093383,14.11895221,-999.044822,-998.71091,-999.090024,9.086212997,1.230009703,3.928101647,5.15811135,3.386637502,0.295278133,31.6
00007767_LB-C,O=[N+]([O-])c1cc(N2[C]N3CCOC3=N2)cc([N+](=O)[O-])c1,75.34962463,-152.4278717,-0.33486,-0.04597,-9.112009404,-1.250908058,-5.181458731,7.861101346,1.70761789,0.585611105,11.15872721,2.189973472,1.541870341,1.577451546,13.25579646,14.09652879,-1034.937377,-1034.607121,-1034.982824,8.986728118,1.236676496,3.875025811,5.111702307,3.371525991,0.296601599,31.6
00007768_LB-C,O=[N+]([O-])c1cc(N2[C]N3CCOCC3=N2)cc([N+](=O)[O-])c1,94.27841949,-109.0043488,-0.3457,-0.04881,-9.40698098,-1.328188434,-5.367584707,8.078792546,1.783123247,0.560813731,11.07742553,1.895001896,1.583436382,1.593591308,13.2973625,14.11266855,-1074.262536,-1073.923146,-1074.310998,9.235277046,1.318718867,3.95827909,5.276997956,3.517527037,0.284290636,32.6
00007769_LB-C,O=[N+]([O-])c1cc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)cc([N+](=O)[O-])c1,111.5955124,-77.33974457,-0.34976,-0.04976,-9.517459264,-1.354039264,-5.435749264,8.16342,1.809742122,0.552564914,11.05038063,1.784523612,1.607586288,1.612200867,13.3215124,14.13127811,-1336.147243,-1335.804589,-1336.19685,9.324095056,1.34987592,3.987109568,5.336985488,3.571937717,0.279960089,31.6
00007770_LB-C,O=[N+]([O-])c1cc(N2[C]N3CC[C@@H](CCO)C3=N2)cc([N+](=O)[O-])c1,102.0961609,13.14712811,-0.34468,-0.04849,-9.379225352,-1.319480786,-5.349353069,8.059744566,1.775216201,0.563311668,11.08561537,1.922757524,1.645807751,1.656234637,13.35973387,14.17531188,-1152.904611,-1152.567522,-1152.953254,9.172663615,1.32364413,3.924509742,5.248153872,3.5091159,0.284972064,31.6
00007771_LB-C,O=[N+]([O-])c1cc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc([N+](=O)[O-])c1,30.30223083,-38.69431686,-0.33617,-0.04538,-9.147656338,-1.234853332,-5.191254835,7.912803006,1.702881188,0.58724003,11.16406787,2.154326538,1.697171752,1.72719052,13.41109787,14.24626777,-1269.413322,-1269.083316,-1269.459139,8.979925268,1.246744714,3.866590277,5.113334991,3.381040252,0.295766961,31.7
00007772_LB-C,O=[N+]([O-])c1cc(N2[C]N3CC[C@@H](Cl)C3=N2)cc([N+](=O)[O-])c1,93.03105927,-109.6076889,-0.34806,-0.0491,-9.471199884,-1.33607974,-5.403639812,8.135120144,1.794646096,0.557212925,11.06561979,1.830782992,1.573006957,1.58058693,13.28693307,14.09966418,-1458.648041,-1458.30709,-1458.697064,9.277754041,1.333984462,3.97188479,5.305869252,3.543940724,0.282171762,31.7
00007773_LB-C,O=[N+]([O-])c1cc(N2[C]N3CC[C@@H](F)C3=N2)cc([N+](=O)[O-])c1,93.0265274,-109.6071701,-0.34966,-0.04939,-9.514738124,-1.343971046,-5.429354585,8.170767078,1.803863146,0.55436578,11.05628502,1.787244752,1.573780385,1.579672812,13.2877065,14.09875006,-1098.290606,-1097.947374,-1098.339687,9.339823245,1.335562723,4.002130261,5.337692984,3.559475147,0.280940296,31.8
00007774_LB-C,O=[N+]([O-])c1cc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc([N+](=O)[O-])c1,44.60778427,-62.73939514,-0.33895,-0.04551,-9.22330403,-1.238390814,-5.230847422,7.984913216,1.713341398,0.58365484,11.15231332,2.078678846,1.670870248,1.69679317,13.38479636,14.21587042,-1230.094175,-1229.762696,-1230.140119,9.020007661,1.250200562,3.884903549,5.135104111,3.393815818,0.294653586,31.7
00007775_LB-C,O=[N+]([O-])c1cc(N2[C]OC(C(F)(F)F)=N2)cc([N+](=O)[O-])c1,56.94475937,-185.4323273,-0.38096,-0.06631,-10.36645494,-1.804387934,-6.085421439,8.56206701,2.162582589,0.462410085,10.75479535,0.935527932,1.544657029,1.516412155,13.25858314,14.0354894,-1239.243607,-1238.859167,-1239.308743,10.46115062,1.77244175,4.344354433,6.116796183,4.306185893,0.232224067,29.9
00007776_LB-C,O=[N+]([O-])c1cc(N2[C]OC(CCO)=N2)cc([N+](=O)[O-])c1,75.56285095,-153.0673218,-0.35861,-0.05583,-9.758280154,-1.519212462,-5.638746308,8.239067692,1.929554478,0.518254349,10.93788862,1.543702722,1.571688942,1.794972744,13.28561506,14.31404999,-1056.020418,-1055.66325,-1056.07525,9.719041315,1.492055485,4.113492915,5.6055484,3.819402818,0.261821035,29.9
00007777_LB-C,O=[N+]([O-])c1cc(N2[C]OC(Cc3ccccc3)=N2)cc([N+](=O)[O-])c1,73.67572021,-109.172287,-0.34546,-0.05576,-9.400450244,-1.517307664,-5.458878954,7.88314258,1.890068531,0.529081345,10.97338645,1.901532632,1.63375247,1.640492169,13.34767859,14.15956942,-1172.530055,-1172.185852,-1172.585452,9.366245514,1.507429926,3.929407794,5.43683772,3.761279809,0.265866952,30
00007778_LB-C,O=[N+]([O-])c1cc(N2[C]OC(Cl)=N2)cc([N+](=O)[O-])c1,55.94105148,-186.3175659,-0.36889,-0.06195,-10.03801335,-1.68574623,-5.861879788,8.352267116,2.057024409,0.486139103,10.83259427,1.26396953,1.494925476,1.416232265,13.20885159,13.93530951,-1361.756222,-1361.390521,-1361.817159,9.951236191,1.658181082,4.146527555,5.804708637,4.06299511,0.24612385,30.1
00007779_LB-C,O=[N+]([O-])c1cc(N2[C]OC(F)=N2)cc([N+](=O)[O-])c1,56.11906433,-186.2325897,-0.37369,-0.06347,-10.16862807,-1.727107558,-5.947867812,8.441520508,2.095424129,0.477230355,10.80338569,1.13335481,1.49950785,1.406081873,13.21343397,13.92515912,-1001.402236,-1001.030801,-1001.46404,10.10726636,1.681773366,4.212746497,5.894519862,4.123837553,0.242492578,30
00007780_LB-C,O=[N+]([O-])c1cc(N2[C]OC(c3ccccc3)=N2)cc([N+](=O)[O-])c1,76.71518707,-114.4340439,-0.33919,-0.05603,-9.229834766,-1.524654742,-5.377244754,7.705180024,1.876319635,0.532958234,10.98609737,2.07214811,1.60097307,1.598760257,13.31489918,14.1178375,-1133.215927,-1132.880416,-1133.272253,9.129724025,1.532709316,3.798507354,5.331216671,3.741189438,0.267294671,30.1
00007781_LB-C,O=[N+]([O-])c1cc(N2[C]OC=N2)cc([N+](=O)[O-])c1,55.92296982,-186.4336395,-0.37001,-0.05993,-10.06849011,-1.630779202,-5.849634658,8.437710912,2.027696018,0.49317057,10.85564792,1.233492762,1.49200148,1.597231499,13.2059276,14.11630874,-902.153169,-901.78085,-902.211394,10.13132124,1.584383765,4.273468736,5.857852501,4.014822389,0.249077021,29.9
00007782_LB-C,O=[N+]([O-])c1cc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)cc([N+](=O)[O-])c1,18.24986649,-149.0114594,-0.36182,-0.06745,-9.845628748,-1.83540893,-5.840518839,8.010219818,2.12925869,0.469647021,10.77852266,1.456354128,1.583899717,1.725923053,13.29782583,14.2450003,-1883.28128,-1882.928198,-1883.348657,9.607855535,1.833422498,3.887216518,5.720639016,4.209401586,0.237563459,29.2
00007783_LB-C,O=[N+]([O-])c1cc(N2[C]SC(CCO)=C2CCO)cc([N+](=O)[O-])c1,79.83500671,-23.3711853,-0.3261,-0.05694,-8.87363754,-1.549417116,-5.211527328,7.324220424,1.85412341,0.539338425,11.00701573,2.428345336,1.647311856,1.691183163,13.36123797,14.21026041,-1516.815334,-1516.486979,-1516.873135,8.934999247,1.572846131,3.681076558,5.253922689,3.749406348,0.266708889,29.5
00007784_LB-C,O=[N+]([O-])c1cc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc([N+](=O)[O-])c1,-46.09659195,-48.83775711,-0.32364,-0.05464,-8.806697496,-1.486830896,-5.146764196,7.3198666,1.809403309,0.552668383,11.05071987,2.49528538,1.747801883,2.529864095,13.461728,15.04894134,-1749.844097,-1749.53354,-1749.901142,8.45069075,1.552274313,3.449208218,5.001482531,3.626169533,0.275773096,27.7
00007785_LB-C,O=[N+]([O-])c1cc(N2[C]SC(Cl)=C2Cl)cc([N+](=O)[O-])c1,55.58254242,-184.7390137,-0.34637,-0.06312,-9.425212618,-1.717583568,-5.571398093,7.70762905,2.013620305,0.496617956,10.86695067,1.876770258,1.501980545,1.931711114,13.21590666,14.45078836,-2128.301794,-2127.963948,-2128.36498,9.193262644,1.71937952,3.736941562,5.456321082,3.983396483,0.251042045,30
00007786_LB-C,O=[N+]([O-])c1cc(N2[C]SC(F)=C2F)cc([N+](=O)[O-])c1,55.75984955,-184.6738434,-0.35327,-0.06397,-9.612971278,-1.740713258,-5.676842268,7.87225802,2.046842091,0.488557473,10.84052324,1.689011598,1.506522864,1.828544819,13.22044898,14.34762207,-1407.578453,-1407.231072,-1407.641667,9.452723343,1.72014144,3.866290952,5.586432392,4.03593874,0.24777383,31
00007787_LB-C,O=[N+]([O-])c1cc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc([N+](=O)[O-])c1,-21.76991463,-69.02845764,-0.31358,-0.05397,-8.532950812,-1.468599258,-5.000775035,7.064351554,1.76999621,0.564972961,11.09106216,2.769032064,1.698019743,1.750181765,13.41194586,14.26925901,-1671.209333,-1670.905456,-1671.265765,8.268918598,1.535593725,3.366662436,4.902256161,3.569130545,0.280180281,30.4
00007788_LB-C,O=[N+]([O-])c1cc(N2[C]SC=C2)cc([N+](=O)[O-])c1,54.28991318,-184.055954,-0.33986,-0.06013,-9.248066404,-1.636221482,-5.442143943,7.611844922,1.945450216,0.514019835,10.92400517,2.053916472,1.494305758,2.122303746,13.20823187,14.64138099,-1209.097841,-1208.765459,-1209.157283,9.044579555,1.617500039,3.713539758,5.331039797,3.826535754,0.261332982,31.8
00007789_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(C(F)(F)F)=C2C(F)(F)F)cc1,30.27092552,-103.2860641,-0.35577,-0.04766,-9.680999778,-1.296895324,-5.488947551,8.384104454,1.796765855,0.556555545,11.06346447,1.620983098,1.653071797,1.652419068,13.36699791,14.17149631,-1771.503784,-1771.145711,-1771.545397,9.743667632,1.132347988,4.305659822,5.43800781,3.434076328,0.291199119,35
00007790_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(C(F)(F)F)=N2)cc1,75.70787811,-112.6232529,-0.35393,-0.04929,-9.630930802,-1.341249906,-5.486090354,8.289680896,1.815340527,0.550860836,11.04479357,1.671052074,1.620950307,1.636452032,13.33487642,14.15552928,-1450.448128,-1450.100818,-1450.496335,9.450791334,1.31177996,4.069505687,5.381285647,3.557954877,0.281060338,34.5
00007791_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(CCO)=C2CCO)cc1,-3.302966833,-21.84508324,-0.31719,-0.03563,-8.631183966,-0.969542182,-4.800363074,7.661641784,1.503821654,0.66497247,11.4189246,2.67079891,1.716871878,1.853815312,13.43079799,14.37289256,-1405.038336,-1404.734656,-1405.070826,8.263557952,0.884098386,3.689729783,4.573828169,2.834882952,0.35274825,35
00007792_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(CCO)=N2)cc1,65.10612488,-89.44071198,-0.3397,-0.04785,-9.24371258,-1.30206549,-5.272889035,7.94164709,1.75047811,0.571272497,11.11171607,2.058270296,1.65978074,1.699982452,13.37370685,14.2190597,-1267.219558,-1266.887675,-1267.266861,9.031001066,1.287180854,3.871910106,5.15909096,3.437091617,0.290943656,34.9
00007793_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(Cc3ccccc3)=C2Cc2ccccc2)cc1,-111.5023575,-46.12460327,-0.31746,-0.0349,-8.638531044,-0.94967786,-4.794104452,7.688853184,1.494594639,0.669077738,11.43238429,2.663451832,1.804859636,1.865932535,13.51878575,14.38500978,-1638.066249,-1637.728647,-1638.098515,9.186623063,0.878003032,4.154310015,5.032313048,3.047939913,0.328090457,32.7
00007794_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(Cc3ccccc3)=N2)cc1,-11.72516632,-58.61310196,-0.33436,-0.04506,-9.098403704,-1.226145684,-5.162274694,7.87225802,1.692594421,0.59080899,11.17576921,2.203579172,1.710764939,1.756776861,13.42469105,14.27585411,-1383.734209,-1383.408211,-1383.77978,8.870861977,1.240050709,3.815405634,5.055456343,3.349268897,0.298572623,33.2
00007795_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(Cl)=C2Cl)cc1,76.36737061,-113.5868759,-0.33339,-0.0425,-9.072008646,-1.1564845,-5.114246573,7.915524146,1.652165891,0.605266097,11.22316886,2.22997423,1.584239119,1.636143015,13.29816523,14.15522026,-2016.523573,-2016.197859,-2016.563013,8.86313394,1.073217616,3.894958162,4.968175778,3.168554004,0.315601375,35.1
00007796_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(Cl)=N2)cc1,77.31528473,-113.7333603,-0.34429,-0.04842,-9.368612906,-1.317575988,-5.343094447,8.051036918,1.772980211,0.564022088,11.08794458,1.93336997,1.586933909,1.621910167,13.30086002,14.14098741,-1572.958975,-1572.6215,-1573.006304,9.183167215,1.287888351,3.947639432,5.235527783,3.471790121,0.288035845,34.6
00007797_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(F)=C2F)cc1,75.87654114,-112.81147,-0.33834,-0.04493,-9.206705076,-1.222608202,-5.214656639,7.984096874,1.702925471,0.587224759,11.1640178,2.0952778,1.587479537,1.626723571,13.30140565,14.14580082,-1295.801597,-1295.468129,-1295.843458,9.074131135,1.139096415,3.96751736,5.106613775,3.28637557,0.304286585,35.7
00007798_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(F)=N2)cc1,77.22962952,-113.5401535,-0.34676,-0.04958,-9.435825064,-1.349141212,-5.392483138,8.086683852,1.797948017,0.556189606,11.06226469,1.866157812,1.587936356,1.617621001,13.30186247,14.13669825,-1212.604217,-1212.263365,-1212.6524,9.275060113,1.311126886,3.981966613,5.293093499,3.517965055,0.28425524,35.1
00007799_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)=C2c2ccccc2)cc1,-32.63516617,-140.0705261,-0.30763,-0.03504,-8.371042982,-0.953487456,-4.662265219,7.417555526,1.465221049,0.682490878,11.47636116,2.930939894,1.762168704,1.844778685,13.47609482,14.36385593,-1559.433566,-1559.139837,-1559.465643,7.992777311,0.872860078,3.559958616,4.432818694,2.75984691,0.362338939,35.3
00007800_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)=N2)cc1,43.49951172,-66.17315674,-0.32926,-0.04437,-8.959625564,-1.207369818,-5.083497691,7.752255746,1.666737374,0.599974546,11.20581977,2.342357312,1.68357775,1.726059996,13.39750386,14.24513724,-1344.414534,-1344.093215,-1344.459354,8.743539837,1.219614948,3.761962444,4.981577392,3.298293601,0.303187078,34.7
00007801_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)C=C2)cc1,73.89337921,-108.9623566,-0.33876,-0.04133,-9.218133864,-1.124647162,-5.171390513,8.093486702,1.652148253,0.605272558,11.22319005,2.083849012,1.587592577,2.184955255,13.30151869,14.7040325,-1097.321014,-1096.995125,-1097.35949,8.867895935,1.046985826,3.910455054,4.957440881,3.142373425,0.318230797,36.1
00007802_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)CC2)cc1,64.6528244,-89.88188934,-0.3127,-0.04064,-8.50900478,-1.105871296,-4.807438038,7.403133484,1.560924205,0.640646097,11.33916717,2.792978096,1.612003248,1.795959921,13.32592936,14.31503717,-1098.540465,-1098.235658,-1098.580135,8.2942252,1.079476238,3.607374481,4.686850719,3.044675536,0.328442223,37.7
00007803_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)N=C2)cc1,77.43924713,-113.4322739,-0.34433,-0.04767,-9.369701362,-1.297167438,-5.3334344,8.072533924,1.761870731,0.56757853,11.09960488,1.932281514,1.588523131,1.62654336,13.30244925,14.14562061,-1113.356764,-1113.01834,-1113.403248,9.208990834,1.264894718,3.972048058,5.236942776,3.452320973,0.289660205,35.2
00007804_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)N=N2)cc1,78.44094849,-114.0379791,-0.35484,-0.04977,-9.655693176,-1.354311378,-5.505002277,8.301381798,1.825301547,0.547854683,11.03493747,1.6462897,1.572325831,1.590572691,13.28625195,14.10964994,-1129.367425,-1129.01544,-1129.414859,9.578004629,1.290745548,4.143629541,5.434375088,3.563594707,0.280615525,34.7
00007805_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc1,25.14172935,-95.62523651,-0.32922,-0.04609,-8.958537108,-1.254173426,-5.106355267,7.704363682,1.692213996,0.590941809,11.17620467,2.343445768,1.672936666,1.740156702,13.38686278,14.25923395,-1772.737579,-1772.416821,-1772.78274,8.728274241,1.228894035,3.749690103,4.978584138,3.305113135,0.302561504,38.4
00007806_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)[C@@H](CCO)[C@@H]2CCO)cc1,-4.560201168,14.26419067,-0.30371,-0.03635,-8.264374294,-0.98913439,-4.626754342,7.275239904,1.471213048,0.67971121,11.46724763,3.037608582,1.738032983,1.88247051,13.4519591,14.40154776,-1406.260894,-1405.968177,-1406.297614,7.965239374,0.999202608,3.483018383,4.482220991,2.884036603,0.346736237,38.2
00007807_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc1,-112.6835785,-25.0563221,-0.30381,-0.037,-8.267095434,-1.0068218,-4.636958617,7.260273634,1.480755843,0.675330781,11.45288578,3.034887442,1.82293482,1.941256126,13.53686094,14.46033337,-1639.285043,-1638.993309,-1639.322916,7.938490568,1.030577352,3.453956608,4.48453396,2.91130537,0.343488529,37.8
00007808_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)[C@@H](Cl)[C@@H]2Cl)cc1,73.91415405,-108.8164215,-0.33166,-0.047,-9.024932924,-1.2789358,-5.151934362,7.745997124,1.713299608,0.583669077,11.15236,2.277049952,1.619935143,1.699494974,13.33386126,14.21857222,-2017.756231,-2017.432773,-2017.80324,8.801745021,1.279180703,3.761282159,5.040462862,3.377341128,0.296090908,37.6
00007809_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)[C@@H](F)[C@@H]2F)cc1,74.58323669,-108.6839752,-0.33336,-0.0462,-9.071192304,-1.25716668,-5.164179492,7.814025624,1.70646675,0.586006144,11.1600224,2.230790572,1.615905858,1.69422809,13.32983197,14.21330534,-1297.050632,-1296.723703,-1297.095726,8.896195791,1.227070872,3.83456246,5.061633331,3.340685182,0.29933979,37.2
00007810_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1,-77.56685638,-96.77818298,-0.30954,-0.03785,-8.423016756,-1.02995149,-4.726484123,7.393065266,1.510851816,0.661878279,11.40877986,2.87896612,1.782361883,1.912954951,13.496288,14.4320322,-1560.649428,-1560.352996,-1560.688666,8.066329725,1.067720913,3.499304406,4.567025319,2.980266625,0.335540448,38.5
00007811_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)[C@@H]3CCCC[C@H]32)cc1,33.39070129,35.54899597,-0.31423,-0.03676,-8.550638222,-1.000291064,-4.775464643,7.550347158,1.510199603,0.662164126,11.40971705,2.751344654,1.703734351,1.846594009,13.41766047,14.36567126,-1254.594062,-1254.290403,-1254.629923,8.262986513,0.975828015,3.643579249,4.619407264,2.928291388,0.34149607,37
00007812_LB-C,O=[N+]([O-])c1ccc(N2[C]N(c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1,43.52753448,-66.18896484,-0.32891,-0.04028,-8.950101574,-1.096075192,-5.023088383,7.854026382,1.606272737,0.622559281,11.279867,2.351881302,1.647272374,1.709023055,13.36119849,14.2281003,-1250.968519,-1250.646753,-1251.006522,8.755703332,1.034114834,3.860794249,4.894909083,3.103005935,0.322268156,35.5
00007813_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-7.495420933,-65.50816345,-0.31733,-0.02911,-8.634993562,-0.792123854,-4.713558708,7.842869708,1.416422593,0.706003989,11.5534522,2.666989314,1.658588009,1.780570647,13.37251412,14.29964789,-1122.874254,-1122.564573,-1122.902675,8.426853563,0.773375199,3.826739182,4.600114381,2.764893466,0.361677588,37.2
00007814_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-14.70614433,-80.77243805,-0.32932,-0.03316,-8.961258248,-0.902330024,-4.931794136,8.058928224,1.509046409,0.662670143,11.4113761,2.340724628,1.687621982,2.398015699,13.4015481,14.91709294,-1459.971862,-1459.653927,-1460.004064,8.651456459,0.876261503,3.887597478,4.763858981,2.918814579,0.342604839,36.6
00007815_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=C2CCO)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-29.75536728,-26.92748833,-0.30528,-0.03024,-8.307096192,-0.822872736,-4.564984464,7.484223456,1.392200759,0.718287211,11.59372447,2.994886684,1.718511998,2.151448781,13.43243811,14.67052603,-1276.730028,-1276.43143,-1276.75969,8.125269617,0.807144547,3.659062535,4.466207082,2.725698933,0.366878377,39.8
00007816_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-77.43083954,-95.42686462,-0.30966,-0.02784,-8.426282124,-0.757565376,-4.59192375,7.668716748,1.374790882,0.727383352,11.62354744,2.875700752,1.764982224,1.884713878,13.47890834,14.40379112,-1393.24644,-1392.928751,-1393.274636,8.644762455,0.767252634,3.93875491,4.706007545,2.811358858,0.355699877,36.2
00007817_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-7.164910316,-65.20194244,-0.31661,-0.03155,-8.615401354,-0.85851967,-4.736960512,7.756881684,1.44637986,0.691381308,11.50550968,2.686581522,1.657747195,1.773678584,13.37167331,14.29275583,-1582.477609,-1582.170768,-1582.508315,8.349573187,0.835553248,3.75700997,4.592563218,2.806971113,0.356255893,36.2
00007818_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-8.679059029,-64.31893921,-0.31814,-0.03044,-8.657034796,-0.828315016,-4.742674906,7.82871978,1.436567274,0.696103843,11.52099318,2.64494808,1.657902876,1.75726209,13.37182899,14.27633934,-1222.115012,-1221.805087,-1222.144421,8.433493145,0.800260063,3.816616541,4.616876604,2.79246675,0.358106323,32.3
00007819_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-35.3972168,-142.3435516,-0.30207,-0.02757,-8.219747598,-0.750218298,-4.484982948,7.4695293,1.346475209,0.742679846,11.67369915,3.082235278,1.741092271,1.85012017,13.45501839,14.36919742,-1353.929021,-1353.639154,-1353.957152,7.887686884,0.765483893,3.561101495,4.326585389,2.628307723,0.380472953,32.1
00007820_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-47.16294098,-128.832428,-0.32148,-0.02353,-8.747920872,-0.640284242,-4.694102557,8.10763663,1.358879278,0.735900544,11.65147226,2.554062004,1.742819605,1.810975248,13.45674572,14.33005249,-1395.196521,-1394.883466,-1395.219863,8.518664827,0.635168499,3.941748164,4.576916663,2.65721772,0.376333483,39.7
00007821_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,157.756424,-47.15196609,-0.32981,-0.02855,-8.974591834,-0.77688547,-4.875738652,8.197706364,1.44996822,0.689670288,11.49989987,2.327391042,1.831359586,1.883466952,13.5452857,14.4025442,-2719.58526,-2719.264663,-2719.612227,8.723893206,0.733809824,3.995041691,4.728851515,2.798723816,0.35730571,37.9
00007822_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-61.72410202,-134.8410645,-0.31424,-0.02164,-8.550910336,-0.588854696,-4.569882516,7.96205564,1.311459449,0.76250928,11.73871273,2.75107254,1.749336443,2.183241857,13.46326256,14.7023191,-1371.173615,-1370.870289,-1371.1951,8.253925116,0.584636929,3.834644094,4.419281023,2.546526389,0.392691788,51.2
00007823_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc1,-77.06434631,-127.7328644,-0.32221,-0.02533,-8.767785194,-0.689264762,-4.728524978,8.078520432,1.3838517,0.722620784,11.60793269,2.534197682,1.743691536,1.817570082,13.45761765,14.33664733,-1295.952937,-1295.63899,-1295.978282,8.542937396,0.689672933,3.926632231,4.616305164,2.71355606,0.368520118,32.1
00007824_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc1,-5.946493626,148.453598,-0.3217,-0.02416,-8.75390738,-0.657427424,-4.705667402,8.096479956,1.367464986,0.73128015,11.63632364,2.548075496,1.684655255,1.772689059,13.39858137,14.29176631,-1029.220779,-1028.906134,-1029.244125,8.561930953,0.635277344,3.963326804,4.598604149,2.667854704,0.374833007,31.5
00007825_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc1,42.72649384,-38.33937454,-0.314,-0.02722,-8.5443796,-0.740694308,-4.642536954,7.803685292,1.380959672,0.724134108,11.61289434,2.757603276,1.666464997,1.771266851,13.38039111,14.2903441,-1140.116931,-1139.796894,-1140.143303,8.708654822,0.717619041,3.99551789,4.713136931,2.779822334,0.35973522,31
00007826_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc1,35.01911926,-31.76150131,-0.31766,-0.02484,-8.643973324,-0.675931176,-4.65995225,7.968042148,1.362640569,0.733869241,11.64481234,2.658009552,1.656546136,2.037267005,13.37047225,14.55634425,-1064.898068,-1064.588542,-1064.92215,8.422635796,0.655304935,3.883665431,4.538970366,2.652423638,0.377013681,51.3
00007827_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc1,52.34152985,-65.02618408,-0.32425,-0.0254,-8.82329645,-0.69116956,-4.757233005,8.13212689,1.391472746,0.718663016,11.5949566,2.478686426,1.627957961,1.719411585,13.34188408,14.23848883,-1025.581015,-1025.26396,-1025.605701,8.627510427,0.67174062,3.977884903,4.649625524,2.717401086,0.367998675,31.5
00007829_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,171.1205597,-40.61368942,-0.33895,-0.03422,-9.22330403,-0.931174108,-5.077239069,8.292129922,1.554386919,0.643340463,11.34800102,2.078678846,1.844829662,2.055599214,13.55875578,14.57467646,-2794.804917,-2794.476849,-2794.839701,8.927189575,0.946521338,3.990334119,4.936855456,3.053947498,0.327445053,62.6
00007830_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-64.57387543,-137.5678406,-0.3236,-0.03044,-8.80560904,-0.828315016,-4.816962028,7.977294024,1.454322926,0.687605195,11.49312917,2.496373836,1.760697845,1.819246245,13.47462396,14.33832349,-1446.386543,-1446.065677,-1446.41729,8.731213072,0.836668916,3.947272078,4.783940994,2.89897567,0.344949428,45.6
00007831_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-62.34659576,-134.8399963,-0.31988,-0.0287,-8.704382632,-0.78096718,-4.742674906,7.923415452,1.419398326,0.704523869,11.54859942,2.597600244,1.75217995,1.799180916,13.46610607,14.31825816,-1371.164657,-1370.850884,-1371.193407,8.538202612,0.78232775,3.877937431,4.660265181,2.800209125,0.357116185,34.2
00007832_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc1,-2.261691093,149.8925934,-0.3267,-0.02766,-8.88996438,-0.752667324,-4.821315852,8.137297056,1.428305148,0.700130502,11.53419515,2.412018496,1.695497175,1.757893405,13.40942329,14.27697065,-1104.437379,-1104.118081,-1104.464295,8.688545597,0.732422042,3.978061777,4.71048382,2.788877984,0.358567139,38.8
00007833_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc1,34.01529694,-38.1180687,-0.31479,-0.03022,-8.565876606,-0.822328508,-4.694102557,7.743548098,1.422771483,0.702853559,11.54312307,2.73610627,1.676910014,1.781742693,13.39083613,14.30081994,-1215.330264,-1215.017048,-1215.359699,8.523045862,0.800967559,3.861039152,4.662006711,2.814566975,0.355294441,35
00007834_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc1,34.6197052,-36.31454849,-0.32858,-0.02814,-8.941121812,-0.765728796,-4.853425304,8.175393016,1.440648611,0.694131791,11.51452753,2.360861064,1.668866618,1.740494958,13.38279273,14.2595722,-1140.118255,-1139.796483,-1140.145635,8.755866601,0.745048132,4.005409234,4.750457366,2.817046133,0.354981762,35.2
00007835_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc1,53.23462677,-62.8271904,-0.32783,-0.02756,-8.920713262,-0.749946184,-4.835329723,8.170767078,1.43073553,0.698941194,11.53029583,2.381269614,1.639567689,1.706697348,13.3534938,14.22577459,-1100.797741,-1100.476496,-1100.824492,8.741526193,0.727932161,4.006797016,4.734729177,2.797453963,0.357467902,39.1
00007836_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-5.192155361,-63.19854355,-0.32716,-0.02707,-8.902481624,-0.736612598,-4.819547111,8.165869026,1.422263465,0.703104611,11.54394618,2.399501252,1.649110219,1.72942219,13.36303633,14.24849944,-1138.911212,-1138.591386,-1138.937655,8.702913216,0.71955105,3.991681083,4.711232133,2.780245685,0.359680443,32.3
00007837_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc1,13.03824043,-35.76317596,-0.32142,-0.024,-8.746288188,-0.6530736,-4.699680894,8.093214588,1.364538174,0.73284868,11.64146629,2.555694688,1.666206233,1.753761805,13.38013235,14.27283905,-1103.015319,-1102.701455,-1103.03875,8.54067885,0.637590313,3.951544268,4.589134582,2.664800743,0.375262579,40.4
00007838_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-17.62053299,-125.5100021,-0.31742,-0.02427,-8.637442588,-0.660420678,-4.648931633,7.97702191,1.354676317,0.738183718,11.65895796,2.664540288,1.726865057,1.802057251,13.44079117,14.3211345,-1431.093706,-1430.783989,-1431.117815,8.427833174,0.656039643,3.885896766,4.541936408,2.654366235,0.376737764,35.7
00007839_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,182.4512787,-45.66139984,-0.33679,-0.03678,-9.164527406,-1.000835292,-5.082681349,8.163692114,1.582228319,0.632020037,11.31088541,2.13745547,1.826668606,1.855987198,13.54059472,14.37506444,-2755.483185,-2755.154556,-2755.520661,8.942455171,1.019774426,3.961340372,4.981114799,3.131705724,0.319314804,38.9
00007840_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-9.89567852,-127.0517349,-0.31997,-0.02662,-8.706831658,-0.724367468,-4.715599563,7.98246419,1.392858064,0.717948243,11.59261311,2.595151218,1.736016681,1.803609048,13.4499428,14.32268629,-1407.071312,-1406.758811,-1407.097853,8.503589711,0.722217767,3.890685972,4.612903739,2.734592442,0.365685206,49.7
00007841_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-11.15244198,-121.9497223,-0.31576,-0.02321,-8.592271664,-0.631576594,-4.611924129,7.96069507,1.335928834,0.748542867,11.69292189,2.709711212,1.726253256,1.805324159,13.44017937,14.3244014,-1331.841191,-1331.532673,-1331.863998,8.395206705,0.6206104,3.887298153,4.507908553,2.613799961,0.382584748,46.9
00007842_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc1,-11.79167175,129.1090088,-0.31719,-0.02446,-8.631183966,-0.665590844,-4.648387405,7.965593122,1.356302358,0.737298726,11.65605639,2.67079891,1.665976429,1.751865397,13.37990254,14.27094264,-1065.123266,-1064.812119,-1065.146807,8.466745476,0.640583567,3.913080954,4.553664522,2.649556809,0.377421611,40.1
00007843_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc1,66.25583649,-63.89582443,-0.31711,-0.02435,-8.629007054,-0.66259759,-4.645802322,7.966409464,1.354655401,0.738195115,11.65899533,2.672975822,1.646651978,1.736279128,13.36057809,14.25535637,-1176.010463,-1175.698407,-1176.033804,8.491480638,0.635141287,3.928169676,4.563310963,2.650573761,0.377276805,31.2
00007844_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc1,55.86164474,-60.38324738,-0.31784,-0.02541,-8.648871376,-0.691441674,-4.670156525,7.957429702,1.370440129,0.729692585,11.63111859,2.6531115,1.637439555,1.725275298,13.35136567,14.24435254,-1100.796535,-1100.485122,-1100.821291,8.473983708,0.673645418,3.900169145,4.573814563,2.681906718,0.372869046,32.4
00007845_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc1,63.65387726,-90.02790833,-0.31924,-0.02487,-8.686967336,-0.676747518,-4.681857427,8.010219818,1.368238916,0.730866509,11.63496746,2.61501554,1.60618739,1.699189891,13.3201135,14.21826714,-1061.474011,-1061.161031,-1061.49797,8.516623972,0.651957933,3.93233302,4.584290952,2.672169858,0.374227707,31.6
00007846_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-94.065979,-124.1828384,-0.3328,-0.03137,-9.05595392,-0.853621618,-4.954787769,8.202332302,1.496520802,0.668216572,11.42956084,2.246028956,1.769514982,2.063947327,13.4834411,14.58302457,-1732.307829,-1731.986022,-1732.339539,8.756819,0.862873494,3.946972753,4.809846247,2.930679076,0.341217845,47.3
00007847_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,149.9249268,-54.46391678,-0.34117,-0.03525,-9.283713338,-0.95920185,-5.121457594,8.324511488,1.575427455,0.634748364,11.31983062,2.018269538,1.856638049,1.884756389,13.57056416,14.40383363,-3056.694042,-3056.362415,-3056.730705,9.024034948,0.997651558,4.013191695,5.010843253,3.128252027,0.319667339,62.5
00007848_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-87.23025513,-122.8231735,-0.32605,-0.02618,-8.87227697,-0.712394452,-4.792335711,8.159882518,1.407280161,0.710590562,11.56848992,2.429705906,1.774418011,1.830589452,13.48834413,14.3496667,-1708.277289,-1707.960271,-1708.303628,8.626503605,0.716721065,3.95489127,4.671612335,2.759110215,0.362435685,35.5
00007849_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-68.4354248,-114.2695007,-0.32312,-0.02755,-8.792547568,-0.74967407,-4.771110819,8.042873498,1.415134681,0.706646522,11.55555883,2.509435308,1.767128843,1.880786395,13.48105496,14.39986364,-1633.050369,-1632.73728,-1633.078015,8.519590015,0.752286364,3.883651825,4.635938189,2.76697344,0.36140571,47.8
00007850_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc1,9.908027649,134.3040771,-0.32986,-0.02856,-8.975952404,-0.777157584,-4.876554994,8.19879482,1.450261235,0.689530945,11.49944301,2.326030472,1.713215043,1.775581015,13.42714116,14.29465826,-1366.332455,-1366.009989,-1366.360495,8.774751312,0.763007656,4.005871828,4.768879484,2.838609485,0.352285161,35.3
00007851_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc1,16.55858994,-49.72930527,-0.3196,-0.02872,-8.69676344,-0.781511408,-4.739137424,7.915252032,1.418743423,0.704849082,11.54966568,2.605219436,1.694577465,1.786028309,13.40850358,14.30510555,-1477.221617,-1476.903106,-1477.249765,8.667130225,0.765946487,3.950591869,4.716538356,2.81549383,0.355177479,31.1
00007852_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc1,10.79279327,-44.00901413,-0.33173,-0.03009,-9.026837722,-0.818791026,-4.922814374,8.208046696,1.476240466,0.677396415,11.45965825,2.275145154,1.687967272,1.750257672,13.40189339,14.26933492,-1402.006063,-1401.681918,-1402.03589,8.820439253,0.811634428,4.004402413,4.81603684,2.896088911,0.345293266,36.2
00007853_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc1,26.22218323,-63.11688614,-0.3324,-0.02973,-9.04506936,-0.808994922,-4.927032141,8.236074438,1.473738849,0.678546271,11.46342821,2.256913516,1.660216842,1.726198989,13.37414296,14.24527623,-1362.683519,-1362.358566,-1362.712835,8.842426064,0.797729402,4.022348331,4.820077733,2.888008129,0.346259413,31.5
00007854_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-66.58695984,-68.37081909,-0.32111,-0.02504,-8.737852654,-0.681373456,-4.709613055,8.056479198,1.376560069,0.726448502,11.62048241,2.564130222,1.795038456,2.205668749,13.50896457,14.72474599,-1549.059427,-1548.750311,-1549.084624,8.411479122,0.685645646,3.862916738,4.548562384,2.677953107,0.373419534,46.9
00007855_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,145.0138702,-32.74536514,-0.33927,-0.03441,-9.232011678,-0.936344274,-5.084177976,8.295667404,1.557973845,0.641859299,11.34314482,2.069971198,1.87989262,1.9071431,13.59381874,14.42622035,-2873.453943,-2873.124794,-2873.489987,8.956605099,0.980807702,3.987898699,4.9687064,3.095369912,0.323063165,62.6
00007856_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-91.56063843,-40.19680405,-0.32289,-0.02629,-8.786288946,-0.715387706,-4.750838326,8.07090124,1.398261739,0.715173685,11.58351633,2.51569393,1.80265228,2.27691559,13.51657839,14.79599284,-1525.037325,-1524.726366,-1525.063995,8.461629733,0.725728038,3.867950847,4.593678885,2.727786176,0.366597649,47.6
00007857_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-90.01899719,-41.61115646,-0.32107,-0.02491,-8.736764198,-0.677835974,-4.707300086,8.058928224,1.374790387,0.727383614,11.6235483,2.565218678,1.794952555,1.862518585,13.50887867,14.38159583,-1449.811776,-1449.4996,-1449.837075,8.494746006,0.688421209,3.903162399,4.591583607,2.700712636,0.370272641,31.9
00007858_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3C2CCCCC2)cc1,44.16762161,149.3971405,-0.32283,-0.02484,-8.784656262,-0.675931176,-4.730293719,8.108725086,1.379728529,0.724780259,11.61501284,2.517326614,1.743540583,1.813399217,13.4574667,14.33247646,-1183.076909,-1182.762105,-1183.101363,8.566257566,0.665427576,3.950414995,4.615842571,2.69667904,0.370826481,40.1
00007859_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3COc2ccccc2)cc1,37.75708771,19.14462852,-0.3136,-0.0283,-8.53349504,-0.77008262,-4.65178883,7.76341242,1.393661585,0.717534307,11.59125597,2.768487836,1.727730334,1.82013679,13.44165645,14.33921404,-1293.972628,-1293.652307,-1294.000521,8.716382859,0.75900758,3.97868764,4.73769522,2.820748703,0.354515806,32.9
00007860_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3Cc2ccccc2)cc1,31.88756943,34.93862915,-0.31844,-0.02514,-8.665198216,-0.684094596,-4.674646406,7.98110362,1.36900359,0.730458274,11.63362901,2.63678466,1.719210253,2.035804458,13.43313637,14.5548817,-1218.756141,-1218.446232,-1218.780941,8.433057763,0.67484272,3.879107521,4.553950241,2.673097186,0.374097884,45.9
00007861_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](CCO)C[C@H]3c2ccccc2)cc1,0.338632077,-20.77073479,-0.32554,-0.02644,-8.858399156,-0.719469416,-4.788934286,8.13892974,1.408900944,0.709773106,11.56580978,2.44358372,1.694747338,1.770032518,13.40867345,14.28910976,-1179.438037,-1179.120556,-1179.464159,8.639102483,0.710816191,3.964143146,4.674959337,2.756616499,0.362763555,31.3
00007862_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-138.4075775,-32.14836121,-0.31735,-0.02348,-8.63553779,-0.638923672,-4.637230731,7.996614118,1.34456337,0.743735864,11.67716145,2.666445086,1.834146033,2.164215488,13.54807215,14.68329273,-1665.571599,-1665.266243,-1665.595633,8.309164258,0.653998788,3.827582735,4.481581523,2.62366281,0.381146539,49.9
00007863_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-140.3502197,-98.86048889,-0.32737,-0.02842,-8.908196018,-0.773347988,-4.840772003,8.13484803,1.440289573,0.694304825,11.51509485,2.393786858,1.910945605,1.948654841,13.62487172,14.46773209,-2989.954436,-2989.637538,-2989.984394,8.623238237,0.815199121,3.904019558,4.719218679,2.852319848,0.350591818,52.9
00007864_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-133.2022705,-25.53829956,-0.32079,-0.02592,-8.729145006,-0.705319488,-4.717232247,8.023825518,1.386637834,0.721168841,11.6031723,2.57283787,1.841371038,2.213189234,13.55529715,14.73226648,-1641.545652,-1641.237023,-1641.572204,8.398227171,0.722517093,3.837855039,4.560372132,2.709455382,0.369077862,47
00007865_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-130.8428497,-14.35024548,-0.31899,-0.02523,-8.680164486,-0.686543622,-4.683354054,7.993620864,1.371956812,0.728885918,11.62847382,2.62181839,1.834716901,2.289117374,13.54864302,14.80819462,-1566.320731,-1566.011897,-1566.346724,8.403805508,0.70730592,3.848249794,4.555555714,2.696432011,0.370860454,45.8
00007866_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc1,-34.88533401,74.35977936,-0.32163,-0.02487,-8.752002582,-0.676747518,-4.71437505,8.075255064,1.376138087,0.726671262,11.62121276,2.549980294,1.788050903,1.855243193,13.50197702,14.37432044,-1299.590916,-1299.278055,-1299.615859,8.513385815,0.67873395,3.917325933,4.596059883,2.696197203,0.370892752,37.1
00007867_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc1,-39.9488945,-76.75463867,-0.30899,-0.02477,-8.408050486,-0.674026378,-4.541038432,7.734024108,1.333137171,0.750110358,11.69806113,2.89393239,1.772126051,1.865119433,13.48605217,14.38419668,-1410.481224,-1410.175277,-1410.505969,8.325246196,0.673346093,3.825950051,4.499296144,2.645573717,0.377989845,38.6
00007868_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc1,-92.46320343,-68.88746643,-0.32129,-0.02518,-8.742750706,-0.685183052,-4.713966879,8.057567654,1.378920084,0.725205189,11.61640603,2.55923217,1.766414552,1.83673465,13.48034067,14.3558119,-1335.275067,-1334.962484,-1335.300447,8.505821046,0.690625332,3.907597857,4.598223189,2.705454511,0.369623661,31.6
00007869_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc1,-30.74891281,-99.19267273,-0.32344,-0.02534,-8.801255216,-0.689536876,-4.745396046,8.11171834,1.388040283,0.720440186,11.6007833,2.50072766,1.74367627,1.815206633,13.45760238,14.33428388,-1295.95029,-1295.635569,-1295.9757,8.563999019,0.691441674,3.936278673,4.627720347,2.72030989,0.367605177,31.3
00007870_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-38.72846222,-131.0549011,-0.32602,-0.02755,-8.871460628,-0.74967407,-4.810567349,8.121786558,1.424659344,0.701922185,11.54006943,2.430522248,1.744043566,2.071025406,13.45796968,14.59010265,-1854.806368,-1854.491966,-1854.834084,8.555318583,0.754191162,3.90056371,4.654754873,2.777386108,0.360050768,46.9
00007871_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,175.1958923,-43.85477829,-0.34269,-0.03757,-9.325074666,-1.022332298,-5.173703482,8.302742368,1.611949795,0.620366715,11.27267836,1.97690821,1.838991576,1.867159645,13.55291769,14.38623689,-3179.192969,-3178.859148,-3179.231591,9.083736759,1.050958691,4.016389034,5.067347725,3.196654102,0.31282709,61.5
00007872_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-60.58085251,-136.3982697,-0.32619,-0.03015,-8.876086566,-0.82042371,-4.848255138,8.055662856,1.45894747,0.685425638,11.48598318,2.42589631,1.75264231,2.084941428,13.46656842,14.60401867,-1830.780167,-1830.465826,-1830.810862,8.553658687,0.835253923,3.859202382,4.694456305,2.855242848,0.350232906,55.2
00007873_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-49.37704086,-123.1101151,-0.31931,-0.02819,-8.688872134,-0.767089366,-4.72798075,7.921782768,1.410907281,0.708763796,11.56250061,2.613110742,1.743215369,1.826204286,13.45714148,14.34528153,-1755.552782,-1755.233268,-1755.581191,8.69442326,0.773048663,3.960687299,4.733735961,2.828834298,0.353502501,54.5
00007874_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C2CCCCC2)cc1,0.292825252,143.7460632,-0.32869,-0.02832,-8.944115066,-0.770626848,-4.857370957,8.173488218,1.443328233,0.692843095,11.51030236,2.35786781,1.686524289,1.756461577,13.4004504,14.27553882,-1488.833866,-1488.512727,-1488.86179,8.738641785,0.759851134,3.989395325,4.749246459,2.826912363,0.353742837,35.4
00007875_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc1,-11.67836475,-57.03247833,-0.31751,-0.03005,-8.639891614,-0.81770257,-4.728797092,7.822189044,1.429364709,0.699611508,11.53249355,2.662091262,1.666947864,1.730099993,13.38087398,14.24917724,-1599.723343,-1599.41193,-1599.753621,8.473983708,0.823906769,3.82503847,4.648945239,2.825160061,0.353962246,42.3
00007876_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc1,33.05165482,-32.08843613,-0.33017,-0.02977,-8.984387938,-0.810083378,-4.897235658,8.17430456,1.466969876,0.681677256,11.47369359,2.317594938,1.659180855,1.731996108,13.37310697,14.25107335,-1524.507053,-1524.184299,-1524.536583,8.782588196,0.803552642,3.989517777,4.793070419,2.879235703,0.347314393,32.7
00007877_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc1,49.50967407,-65.94801331,-0.33031,-0.02961,-8.988197534,-0.805729554,-4.896963544,8.18246798,1.465343464,0.682433862,11.47617423,2.313785342,1.629432272,1.706493343,13.34335839,14.22557059,-1485.186243,-1484.863473,-1485.215619,8.783023578,0.799362086,3.991830746,4.791192832,2.875313386,0.347788177,35.9
00007878_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-38.68997955,-131.0589142,-0.32584,-0.02759,-8.866562576,-0.750762526,-4.808662551,8.11580005,1.424581396,0.701960592,11.54019535,2.4354203,1.744292103,2.043351602,13.45821822,14.56242885,-1494.448887,-1494.133899,-1494.476367,8.571264463,0.747769272,3.911747596,4.659516868,2.775114819,0.360345451,46.8
00007879_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,168.8278351,-44.7822113,-0.33761,-0.03361,-9.186840754,-0.914575154,-5.050707954,8.2722656,1.54187813,0.648559688,11.36511299,2.115142122,1.836748238,1.869055743,13.55067435,14.38813299,-2818.823317,-2818.495177,-2818.85778,8.929148796,0.937786478,3.995681159,4.933467637,3.045676314,0.3283343,34.9
00007880_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-60.62593079,-135.8831329,-0.32113,-0.02557,-8.738396882,-0.695795498,-4.71709619,8.042601384,1.383320856,0.722898087,11.60884187,2.563585994,1.751132876,2.048173783,13.46505899,14.56725103,-1470.421555,-1470.111485,-1470.447083,8.437438798,0.694652619,3.871393089,4.566045709,2.692670691,0.371378499,50.7
00007881_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-49.34085464,-123.0255661,-0.31884,-0.02807,-8.676082776,-0.763823998,-4.719953387,7.912258778,1.407812902,0.710321662,11.5676083,2.6259001,1.743593506,1.875319107,13.45751962,14.39439635,-1395.195046,-1394.886081,-1395.222963,8.407370201,0.759660654,3.823854774,4.583515427,2.747046491,0.36402733,54.9
00007882_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)cc1,0.234982058,143.889328,-0.33022,-0.0288,-8.985748508,-0.78368832,-4.884718414,8.202060188,1.454541508,0.687501866,11.49279039,2.316234368,1.687075912,1.755809378,13.40100203,14.27488662,-1128.469206,-1128.145876,-1128.497339,8.798261962,0.765538316,4.016361823,4.781900139,2.846676912,0.351286792,31.4
00007883_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)cc1,-11.67770958,-57.03990555,-0.31696,-0.02989,-8.624925344,-0.813348746,-4.719137045,7.811576598,1.425464768,0.701525581,11.53876911,2.677057532,1.66741252,1.731154223,13.38133863,14.25023147,-1239.366096,-1239.054477,-1239.39589,8.479589257,0.810736452,3.834426403,4.645162854,2.81365916,0.355409075,41.6
00007884_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)cc1,33.03492355,-32.0948143,-0.33177,-0.02968,-9.027926178,-0.807634352,-4.917780265,8.220291826,1.471028234,0.679796605,11.46752761,2.274056698,1.659984683,1.729457522,13.3739108,14.24853477,-1164.149475,-1163.824446,-1164.178552,8.844494131,0.791225878,4.026634126,4.817860004,2.882280124,0.34694754,32.7
00007885_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)cc1,49.52963638,-65.92182922,-0.33188,-0.02944,-9.030919432,-0.801103616,-4.916011524,8.229815816,1.468269147,0.68107404,11.47171586,2.271063444,1.63032118,1.704446248,13.34424729,14.22352349,-1124.828635,-1124.503667,-1124.857467,8.842834235,0.784559085,4.029137575,4.81369666,2.875513072,0.347764025,35.7
00007886_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-129.4318085,-38.58262253,-0.32412,-0.02729,-8.819758968,-0.742599106,-4.781179037,8.077159862,1.415081128,0.706673264,11.55564651,2.482223908,1.816333615,1.867147475,13.53025973,14.38622472,-1626.255017,-1625.940352,-1626.283105,8.562475181,0.764313803,3.899080689,4.663394492,2.788766112,0.358581523,47.3
00007887_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-140.6625824,-103.445282,-0.33522,-0.03345,-9.121805508,-0.91022133,-5.016013419,8.211584178,1.532005888,0.652739006,11.37881547,2.180177368,1.896818314,1.92956679,13.61074443,14.44864404,-2950.639774,-2950.314012,-2950.674551,8.864440087,0.946330858,3.959054615,4.905385472,3.038958662,0.329060086,61.7
00007888_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-121.7538223,-35.79026031,-0.32113,-0.02592,-8.738396882,-0.705319488,-4.721858185,8.033077394,1.387758615,0.720586411,11.60126272,2.563585994,1.822115115,2.199231585,13.53604123,14.71830883,-1602.226514,-1601.917801,-1602.253091,8.400512928,0.723197378,3.838657775,4.561855153,2.710650917,0.36891508,47.1
00007889_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-120.9274979,-40.16068649,-0.31689,-0.02354,-8.623020546,-0.640556356,-4.631788451,7.98246419,1.343787065,0.74416552,11.67857014,2.67896233,1.814390126,2.151785859,13.52831624,14.6708631,-1526.997439,-1526.692581,-1527.021468,8.295612981,0.653862731,3.820875125,4.474737856,2.620247747,0.381643301,45.9
00007890_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc1,-28.03571892,65.9839859,-0.32155,-0.02463,-8.74982567,-0.670216782,-4.710021226,8.079608888,1.372857292,0.72840783,11.62690634,2.552157206,1.766144666,1.837976839,13.48007078,14.35705409,-1260.271542,-1259.958563,-1260.296211,8.516596761,0.671278027,3.922659367,4.593937394,2.690045044,0.371740987,36.2
00007891_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc1,-26.73000908,-99.43793488,-0.3091,-0.02431,-8.41104374,-0.661509134,-4.536276437,7.749534606,1.327679981,0.753193552,11.70816981,2.890939136,1.749304682,1.851799202,13.4632308,14.37087645,-1371.163336,-1370.856154,-1371.187553,8.358852275,0.658978474,3.849936901,4.508915374,2.640344294,0.378738486,35.9
00007892_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3Cc2ccccc2)cc1,-30.74517059,-99.18996429,-0.32323,-0.02525,-8.795540822,-0.68708785,-4.741314336,8.108452972,1.386211507,0.721390635,11.60389948,2.506442054,1.743545648,1.816169187,13.45747176,14.33524643,-1295.95095,-1295.636349,-1295.976291,8.560733651,0.689564087,3.935584782,4.625148869,2.717766641,0.367949177,32.7
00007893_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc1,-18.43783951,-106.8561554,-0.3234,-0.02546,-8.80016676,-0.692802244,-4.746484502,8.107364516,1.389422856,0.719723298,11.59843288,2.501816116,1.719455697,1.792027399,13.43338181,14.31110464,-1256.631254,-1256.316291,-1256.656808,8.570584178,0.695360116,3.937612031,4.632972147,2.725564472,0.366896476,31.2
00007894_LB-C,O=[N+]([O-])c1ccc(N2[C]N3C=CC=CC3=N2)cc1,57.32738495,-131.625473,-0.31641,-0.03605,-8.609959074,-0.98097097,-4.795465022,7.628988104,1.507177916,0.663491675,11.4140696,2.692023802,1.498292922,1.629884644,13.21221904,14.14896189,-831.410791,-831.097041,-831.445785,8.53757675,0.952235732,3.792670509,4.744906241,2.968111147,0.336914607,30.3
00007895_LB-C,O=[N+]([O-])c1ccc(N2[C]N3CCCC3=N2)cc1,96.9524765,-112.4695358,-0.32352,-0.02501,-8.803432128,-0.680557114,-4.741994621,8.122875014,1.38414742,0.722466397,11.60742652,2.498550748,1.511400143,1.630076199,13.22532626,14.14915345,-794.529189,-794.210787,-794.55252,8.664164183,0.634869173,4.014647505,4.649516678,2.692391463,0.371417015,29.3
00007896_LB-C,O=[N+]([O-])c1ccc(N2[C]N3CCOC3=N2)cc1,73.84130096,-152.153595,-0.3197,-0.02537,-8.69948458,-0.690353218,-4.694918899,8.009131362,1.376070792,0.726706799,11.62132927,2.602498296,1.483526382,1.602236931,13.1974525,14.12131418,-830.42198,-830.106068,-830.445467,8.596407797,0.639114152,3.978646822,4.617760974,2.679769953,0.37316636,29.2
00007897_LB-C,O=[N+]([O-])c1ccc(N2[C]N3CCOCC3=N2)cc1,96.76039886,-110.0023727,-0.32912,-0.02822,-8.955815968,-0.767905708,-4.861860838,8.18791026,1.443450774,0.692784276,11.51010951,2.346166908,1.527367579,1.622387214,13.24129369,14.14146446,-869.747216,-869.42319,-869.77377,8.817201096,0.722571516,4.04731479,4.769886306,2.81072965,0.355779504,30.1
00007898_LB-C,O=[N+]([O-])c1ccc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)cc1,111.2686615,-76.702034,-0.33239,-0.02987,-9.044797246,-0.812804518,-4.928800882,8.231992728,1.475528401,0.677723315,11.46073004,2.25718563,1.553540634,1.636453334,13.26746675,14.15553058,-1131.632205,-1131.305349,-1131.660697,8.894209358,0.775307209,4.059451075,4.834758284,2.879070006,0.347334382,29.3
00007899_LB-C,O=[N+]([O-])c1ccc(N2[C]N3CC[C@@H](CCO)C3=N2)cc1,105.5346298,12.26947021,-0.32233,-0.02461,-8.771050562,-0.669672554,-4.720361558,8.101378008,1.375186617,0.727174034,11.62286117,2.530932314,1.595770938,1.698409022,13.30969705,14.21748627,-948.386291,-948.070154,-948.409687,8.602530362,0.636637914,3.982946224,4.619584138,2.678991431,0.373274803,29.3
00007900_LB-C,O=[N+]([O-])c1ccc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc1,34.87913132,-32.33246231,-0.32279,-0.02498,-8.783567806,-0.679740772,-4.731654289,8.103827034,1.381356748,0.723925953,11.61221188,2.51841507,1.657318217,1.745745461,13.37124433,14.26482271,-1064.898283,-1064.582399,-1064.922466,8.595645878,0.658053286,3.968796296,4.626849582,2.697006278,0.370781488,29.3
00007901_LB-C,O=[N+]([O-])c1ccc(N2[C]N3CC[C@@H](Cl)C3=N2)cc1,95.17958832,-113.0531082,-0.33115,-0.02958,-9.01105511,-0.804913212,-4.907984161,8.206141898,1.467699975,0.68133816,11.47258181,2.290927766,1.514388224,1.607804812,13.22831434,14.12688206,-1254.133,-1253.807525,-1254.161324,8.856630415,0.770735694,4.042947361,4.813683054,2.865674776,0.348957952,29.3
00007902_LB-C,O=[N+]([O-])c1ccc(N2[C]N3CC[C@@H](F)C3=N2)cc1,95.12339783,-113.076622,-0.33282,-0.03011,-9.056498148,-0.819335254,-4.937916701,8.237162894,1.480061865,0.675647433,11.45392396,2.245484728,1.515357585,1.605752876,13.2292837,14.12483012,-893.777311,-893.449583,-893.805876,8.917937699,0.777293641,4.070322029,4.84761567,2.886673034,0.346419559,29.4
00007903_LB-C,O=[N+]([O-])c1ccc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc1,52.34056854,-65.02501678,-0.3239,-0.02535,-8.81377246,-0.68980899,-4.751790725,8.12396347,1.389685907,0.719587063,11.59798621,2.488210416,1.627738726,1.718580633,13.34166484,14.23765788,-1025.578659,-1025.261854,-1025.603287,8.620707577,0.670162359,3.975272609,4.645434968,2.714287568,0.368420801,29.4
00007904_LB-C,O=[N+]([O-])c1ccc(N2[C]OC(C(F)(F)F)=N2)cc1,31.33578682,-161.7579651,-0.36196,-0.04674,-9.849438344,-1.271860836,-5.56064959,8.577577508,1.802421711,0.554809118,11.05773857,1.452544532,1.462464836,1.456796356,13.17639095,13.9758736,-1034.731011,-1034.371436,-1034.775143,9.784539155,1.200893505,4.291822825,5.49271633,3.514815722,0.284509937,27.6
00007905_LB-C,O=[N+]([O-])c1ccc(N2[C]OC(CCO)=N2)cc1,75.27906799,-154.6760712,-0.34138,-0.03481,-9.289427732,-0.947228834,-5.118328283,8.342198898,1.570166615,0.636875087,11.32680338,2.012555144,1.50781917,1.558730563,13.22174529,14.07780781,-851.505808,-851.16758,-851.538201,9.203657399,0.88145888,4.16109926,5.04255814,3.055369628,0.327292643,27.6
00007906_LB-C,O=[N+]([O-])c1ccc(N2[C]OC(Cc3ccccc3)=N2)cc1,67.91107178,-105.7438507,-0.33864,-0.03519,-9.214868496,-0.957569166,-5.086218831,8.25729933,1.566469917,0.638378043,11.33173103,2.08711438,1.581719917,1.622207212,13.29564603,14.14128446,-968.015877,-967.679763,-968.049292,9.1461325,0.909268931,4.118431784,5.027700715,3.068859193,0.325853986,27.6
00007907_LB-C,O=[N+]([O-])c1ccc(N2[C]OC(Cl)=N2)cc1,53.10745621,-184.9403534,-0.35167,-0.04203,-9.569433038,-1.143695142,-5.35656409,8.425737896,1.702686412,0.587307206,11.16428812,1.732549838,1.409879192,1.432830567,13.12380531,13.95190781,-1157.243071,-1156.893608,-1157.28266,9.509377478,1.077272115,4.216052682,5.293324796,3.322928995,0.300939322,27.7
00007908_LB-C,O=[N+]([O-])c1ccc(N2[C]OC(F)=N2)cc1,53.13861847,-184.9199677,-0.35534,-0.0436,-9.669298876,-1.18641704,-5.427857958,8.482881836,1.736534976,0.575859406,11.12675489,1.632684,1.41457494,1.423404059,13.12850106,13.9424813,-796.889248,-796.534889,-796.929625,9.642604493,1.098714698,4.271944897,5.370659595,3.375978059,0.296210456,27.5
00007909_LB-C,O=[N+]([O-])c1ccc(N2[C]OC(c3ccccc3)=N2)cc1,67.08859253,-119.2795639,-0.32931,-0.03652,-8.960986134,-0.993760328,-4.977373231,7.967225806,1.554759767,0.643186183,11.34749519,2.340996742,1.543491333,1.596437755,13.25741745,14.115515,-928.701768,-928.375968,-928.737286,8.86547412,0.966494505,3.949489807,4.915984313,3.059496662,0.326851149,27.6
00007910_LB-C,O=[N+]([O-])c1ccc(N2[C]OC=N2)cc1,53.00800323,-184.7533722,-0.35101,-0.03939,-9.551473514,-1.071857046,-5.31166528,8.479616468,1.663624066,0.60109734,11.20950101,1.750509362,1.408043054,1.442735391,13.12196917,13.96181264,-697.63965,-697.289919,-697.67571,9.516670133,0.981243084,4.267713525,5.248956609,3.227904746,0.309798485,27.6
00007911_LB-C,O=[N+]([O-])c1ccc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)cc1,17.74821281,-148.3976288,-0.35124,-0.04578,-9.557732136,-1.245737892,-5.401735014,8.311994244,1.755219043,0.569729461,11.10665701,1.74425074,1.511487482,1.844387136,13.2254136,14.36346438,-1678.767617,-1678.424458,-1678.811499,9.337836813,1.194090655,4.071873079,5.265963734,3.405112771,0.29367603,29
00007912_LB-C,O=[N+]([O-])c1ccc(N2[C]SC(CCO)=C2CCO)cc1,80.25666046,-23.76024055,-0.31916,-0.03841,-8.684790424,-1.045189874,-4.864990149,7.63960055,1.549042322,0.645560154,11.35527859,2.617192452,1.600672465,2.59203251,13.31459858,15.11110976,-1312.302656,-1311.99505,-1312.33995,8.370389908,1.014821952,3.677783978,4.69260593,2.993725372,0.334031976,28.8
00007913_LB-C,O=[N+]([O-])c1ccc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc1,-45.36513138,-48.61349106,-0.31595,-0.03399,-8.59744183,-0.924915486,-4.761178658,7.672526344,1.477272361,0.676923245,11.45810689,2.704541046,1.711605733,2.68828026,13.42553185,15.20735751,-1545.326744,-1545.024779,-1545.36123,8.216890401,0.93841234,3.63923903,4.577651371,2.879021122,0.347340279,28
00007914_LB-C,O=[N+]([O-])c1ccc(N2[C]SC(Cl)=C2Cl)cc1,45.89489746,-178.7317963,-0.33664,-0.04216,-9.160445696,-1.147232624,-5.15383916,8.013213072,1.657391227,0.603357846,11.21691239,2.14153718,1.418112993,2.101232446,13.13203911,14.62030969,-1923.787656,-1923.459517,-1923.828092,8.929121585,1.10032017,3.914400707,5.014720877,3.212168013,0.311316219,29.2
00007915_LB-C,O=[N+]([O-])c1ccc(N2[C]SC(F)=C2F)cc1,46.11325455,-178.6729431,-0.34265,-0.0436,-9.32398621,-1.18641704,-5.255201625,8.13756917,1.696891513,0.589312866,11.17086395,1.977996666,1.422288017,1.989993804,13.13621413,14.50907105,-1203.064727,-1202.727441,-1203.105889,9.17802426,1.120075647,4.028974307,5.149049954,3.290256205,0.3039277,29.6
00007916_LB-C,O=[N+]([O-])c1ccc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc1,-22.59399033,-69.59790039,-0.30711,-0.03391,-8.356893054,-0.922738574,-4.639815814,7.43415448,1.447904455,0.690653307,11.50312283,2.945089822,1.656632073,1.747125339,13.37055819,14.26620258,-1466.693521,-1466.396028,-1466.728005,8.09520102,0.938357918,3.578421551,4.516779469,2.850599975,0.350803343,29.4
00007917_LB-C,O=[N+]([O-])c1ccc(N2[C]SC=C2)cc1,50.91892242,-171.8119659,-0.32947,-0.03806,-8.965339958,-1.035665884,-5.000502921,7.929674074,1.576674478,0.634246329,11.31818463,2.336642918,1.417171875,2.338295892,13.13109799,14.85737314,-1004.583392,-1004.260974,-1004.619081,8.773445165,0.971147655,3.901148755,4.87229641,3.042600244,0.328666246,29.7
00007918_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(C3CCCCC3)[C]N21,-124.8790588,-69.76941681,-0.34062,-0.00881,-9.268747068,-0.239732434,-4.754239751,9.029014634,1.251675655,0.798929017,11.85811996,2.033235808,1.856679379,2.148148673,13.57060549,14.66722592,-2518.714384,-2518.385122,-2518.729593,8.959679987,0.413858183,4.272910902,4.686769085,2.570356012,0.389051165,33.5
00007919_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(Cc3ccccc3)[C]N21,147.6196899,-41.9888649,-0.32399,-0.01163,-8.816221486,-0.316468582,-4.566345034,8.499752904,1.226594891,0.815265095,11.91168009,2.48576139,1.83881955,2.383866462,13.55274566,14.90294371,-2554.381814,-2554.069031,-2554.40134,8.511263326,0.531329796,3.989966765,4.521296561,2.561690836,0.390367169,58.2
00007920_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(Cc3ccccn3)[C]N21,154.2304077,-42.99211884,-0.34408,-0.01124,-9.362898512,-0.305856136,-4.834377324,9.057042376,1.290222743,0.77505997,11.77986194,1.939084364,1.833321032,2.07513302,13.54724715,14.59421027,-2570.428127,-2570.092382,-2570.445785,9.136091493,0.480498901,4.327796296,4.808295197,2.67107104,0.374381656,34.6
00007921_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,178.6206512,-50.57022476,-0.32535,-0.01644,-8.85322899,-0.447355416,-4.650292203,8.405873574,1.286315895,0.777414012,11.78757999,2.448753886,1.823746381,2.32565418,13.5376725,14.84473143,-3893.882575,-3893.570363,-3893.906138,8.495725617,0.641182218,3.927271699,4.568453918,2.657159065,0.37634179,57.5
00007922_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,173.2184296,-53.50649643,-0.341,-0.01391,-9.2790874,-0.378510574,-4.828798987,8.900576826,1.309875759,0.763431183,11.74173532,2.022895476,1.824229829,1.836816312,13.53815594,14.35589356,-3011.296143,-3010.943541,-3011.317088,9.594794063,0.569942773,4.512425645,5.082368418,2.86214896,0.349387825,60.3
00007923_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3c(F)cccc3F)[C]N21,172.6316376,-49.46171951,-0.33071,-0.00988,-8.999082094,-0.268848632,-4.633965363,8.730233462,1.229843112,0.813111843,11.90462035,2.302900782,1.821446424,1.848902795,13.53537254,14.36798004,-2713.564961,-2713.22279,-2713.581951,9.310951949,0.462321686,4.424315132,4.886636818,2.698634554,0.370557769,59.9
00007924_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,150.4997253,-57.65638351,-0.33809,-0.01753,-9.199902226,-0.477015842,-4.838459034,8.722886384,1.341911656,0.74520554,11.68197999,2.10208065,1.858801845,1.885707146,13.57272796,14.40478439,-3189.275487,-3188.947834,-3189.299788,8.915896844,0.661264231,4.127316306,4.788580538,2.77789511,0.359984794,65.1
00007925_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,155.9206543,-49.12154007,-0.32091,-0.02251,-8.732410374,-0.612528614,-4.672469494,8.11988176,1.344352776,0.743852371,11.67754344,2.569572502,1.822634506,1.887492166,13.53656062,14.40656941,-3434.282869,-3433.959151,-3434.311829,8.808819985,0.788042144,4.010388921,4.798431065,2.870661816,0.348351727,38.6
00007926_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,155.4912262,-50.49479294,-0.33001,-0.01523,-8.980034114,-0.414429622,-4.697231868,8.565604492,1.287941046,0.776433054,11.78436379,2.321948762,1.820531057,1.858850286,13.53445717,14.37792753,-2812.823256,-2812.498621,-2812.845296,8.833772839,0.599739256,4.117016792,4.716756047,2.701930638,0.370105726,38.6
00007927_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3cc(F)cc(F)c3)[C]N21,155.8067169,-50.15069962,-0.32042,-0.02224,-8.719076788,-0.605181536,-4.662129162,8.113895252,1.339396655,0.746604821,11.68656773,2.582906088,1.822530388,1.889548408,13.5364565,14.40862565,-2713.572123,-2713.258406,-2713.600654,8.536678774,0.776368453,3.88015516,4.656523614,2.794116636,0.357894866,38.2
00007928_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3ccc(Br)cc3)[C]N21,156.1590424,-47.74814987,-0.31621,-0.01269,-8.604516794,-0.345312666,-4.47491473,8.259204128,1.212275513,0.824894992,11.94325306,2.697466082,1.817537791,1.865023788,13.53146391,14.38410103,-5088.687176,-5088.376939,-5088.706685,8.441983102,0.530867203,3.95555795,4.486425152,2.544269469,0.393040129,38.2
00007929_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,166.7657013,-52.0404892,-0.3344,-0.01445,-9.09949216,-0.39320473,-4.746348445,8.70628743,1.293767507,0.772936401,11.77289952,2.202490716,1.839639763,1.878118957,13.55356588,14.3971962,-2852.174879,-2851.848814,-2852.195497,8.872685141,0.561044645,4.155820248,4.716864893,2.676825884,0.373576782,40.7
00007930_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3ccc(Cl)cc3)[C]N21,156.1355286,-47.79541397,-0.31701,-0.01256,-8.626285914,-0.341775184,-4.484030549,8.28451073,1.213501353,0.82406171,11.94052103,2.675696962,1.817604496,1.865270421,13.53153061,14.38434767,-2974.683782,-2974.372745,-2974.703066,8.463752222,0.524744638,3.969503792,4.49424843,2.544180583,0.39305386,38.1
00007931_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3ccc(F)cc3)[C]N21,173.0158081,-43.47734451,-0.31528,-0.01155,-8.579210192,-0.31429167,-4.446750931,8.264918522,1.196236466,0.835955122,11.97951525,2.722772684,1.821365252,1.871907606,13.53529137,14.39098485,-2614.323048,-2614.012809,-2614.341924,8.442037525,0.513642386,3.964197569,4.477839956,2.529017578,0.395410459,58.2
00007932_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC2=NN(c3ccccc3)[C]N21,155.9961853,-47.40229034,-0.31071,-0.01146,-8.454854094,-0.311842644,-4.383348369,8.14301145,1.179768876,0.84762365,12.01777216,2.847128782,1.815550264,1.895721843,13.52947638,14.41479909,-2515.068745,-2514.765138,-2515.086647,8.26157152,0.487138483,3.887216518,4.374355001,2.46127037,0.40629425,62.6
00007933_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C3CCCCC3)[C]N21,-125.2740936,-68.12084961,-0.33667,-0.01033,-9.161262038,-0.281093762,-4.7211779,8.880168276,1.255016801,0.796802082,11.85114651,2.140720838,1.87862865,2.178318126,13.59255476,14.69739537,-2855.812619,-2855.488429,-2855.830325,8.821663766,0.481805048,4.169929359,4.651734407,2.594604265,0.38541523,52.9
00007934_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccc3)[C]N21,145.9062042,-46.84069824,-0.32698,-0.02002,-8.897583572,-0.544772228,-4.7211779,8.352811344,1.334252615,0.74948326,11.6960051,2.404399304,1.862660058,2.331757449,13.57658617,14.85083469,-2891.483354,-2891.167064,-2891.510727,8.606693706,0.744857652,3.930918027,4.675775679,2.780887067,0.359597487,54.1
00007935_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccn3)[C]N21,150.1473389,-53.23881149,-0.33051,-0.0149,-8.993639814,-0.40544986,-4.699544837,8.588189954,1.285819352,0.777714225,11.78856428,2.308343062,1.852812582,2.293970771,13.5667387,14.81304802,-2907.527243,-2907.20889,-2907.549502,8.662830824,0.605698553,4.028566136,4.634264688,2.665515282,0.375161983,57.4
00007936_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,175.2222137,-53.50815582,-0.33371,-0.0205,-9.080716294,-0.5578337,-4.819274997,8.522882594,1.362532643,0.73392737,11.64500293,2.221266582,1.84547065,2.187197226,13.55939677,14.70627447,-4230.985722,-4230.66546,-4231.013486,8.714777387,0.75549731,3.979640039,4.735137348,2.817029366,0.354983875,57
00007937_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,154.3246155,-57.33600998,-0.34696,-0.02169,-9.441267344,-0.590215266,-5.015741305,8.851052078,1.421167824,0.703646665,11.54572338,1.860715532,1.844213723,1.850756379,13.55813984,14.36983362,-3348.401137,-3348.049928,-3348.430426,9.556888583,0.796994695,4.379946944,5.176941639,3.059480522,0.326852873,61.6
00007938_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)cccc3F)[C]N21,152.3865356,-56.76830292,-0.33098,-0.0221,-9.006429172,-0.60137194,-4.803900556,8.405057232,1.372831851,0.728421328,11.62695059,2.295553704,1.841088001,1.871069691,13.55501412,14.39014694,-3050.66274,-3050.326879,-3050.69092,9.139248015,0.766817252,4.186215382,4.953032634,2.930156482,0.341278702,39.6
00007939_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,150.3349762,-58.86681366,-0.34552,-0.01964,-9.402082928,-0.534431896,-4.968257412,8.867651032,1.391776786,0.71850602,11.59444187,1.899899948,1.878577675,1.89642315,13.59250379,14.4155004,-3526.377694,-3526.042721,-3526.404368,9.115084292,0.725836884,4.194623704,4.920460588,2.885948074,0.346506581,64.9
00007940_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,152.0484619,-55.35272217,-0.33076,-0.01739,-9.000442664,-0.473206246,-4.736824455,8.527236418,1.315637612,0.760087725,11.73077333,2.301540212,1.839958965,1.892511466,13.55388508,14.41158871,-3771.391897,-3771.062281,-3771.416269,8.969312822,0.663196241,4.153058291,4.816254532,2.79267784,0.358079255,63.3
00007941_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,152.0693207,-56.68402863,-0.33606,-0.02032,-9.144663084,-0.552935648,-4.848799366,8.591727436,1.368226324,0.730873235,11.63498952,2.157319792,1.843044606,1.8695374,13.55697072,14.38861465,-3149.925129,-3149.594494,-3149.953042,8.997041239,0.759551808,4.118744715,4.878296524,2.88895994,0.346145333,38.7
00007942_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)cc(F)c3)[C]N21,168.8941956,-52.75050735,-0.33637,-0.01543,-9.153098618,-0.419871902,-4.78648526,8.733226716,1.311682491,0.762379621,11.73828763,2.148884258,1.844811743,1.882978391,13.55873786,14.40205564,-3050.680798,-3050.350408,-3050.703835,8.990374446,0.626869022,4.181752712,4.808621734,2.764731032,0.361698837,58.8
00007943_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Br)cc3)[C]N21,151.2710114,-54.68257904,-0.32153,-0.01763,-8.749281442,-0.479736982,-4.614509212,8.26954446,1.28747692,0.776712952,11.78528147,2.552701434,1.840036064,1.877261252,13.55396218,14.3963385,-5425.789377,-5425.473697,-5425.814675,8.590094752,0.688393997,3.950850377,4.639244375,2.723791882,0.367135245,38.3
00007944_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,150.5582581,-57.81496429,-0.33368,-0.02115,-9.079899952,-0.57552111,-4.827710531,8.504378842,1.370281675,0.729776963,11.63139524,2.222082924,1.859927265,1.895838881,13.57385338,14.41491613,-3189.276077,-3188.951415,-3189.304269,8.834507547,0.767143789,4.033681879,4.800825668,2.856934159,0.350025567,62.3
00007945_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Cl)cc3)[C]N21,166.8954773,-52.71852112,-0.32233,-0.01643,-8.771050562,-0.447083302,-4.609066932,8.32396726,1.276044062,0.783671999,11.80809768,2.530932314,1.838069594,1.877209696,13.55199571,14.39628694,-3311.783964,-3311.467199,-3311.806614,8.619619121,0.61633821,4.001640456,4.617978665,2.66462307,0.375287601,40.6
00007946_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(F)cc3)[C]N21,168.5042877,-52.43962479,-0.31843,-0.01745,-8.664926102,-0.47483893,-4.569882516,8.190087172,1.274945295,0.784347379,11.81031201,2.637056774,1.838317659,1.886801012,13.55224377,14.40587826,-2951.424261,-2951.110943,-2951.443434,8.525821425,0.521724172,4.002048627,4.523772799,2.556755582,0.391120687,61.7
00007947_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccccc3)[C]N21,166.77005,-52.49438858,-0.32596,-0.0144,-8.869827944,-0.39184416,-4.630836052,8.477983784,1.264725381,0.790685484,11.83109238,2.432154932,1.837949299,1.890115463,13.55187541,14.40919271,-2852.173408,-2851.854109,-2852.193937,8.688572809,0.558622831,4.064974989,4.62359782,2.62949426,0.380301268,40.6
00007948_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C3CCCCC3)[C]N21,-139.5952759,-80.08638,-0.31514,-0.00949,-8.575400596,-0.258236186,-4.416818391,8.31716441,1.172772578,0.852680237,12.03435089,2.72658228,1.928154508,2.501831358,13.64208062,15.0209086,-2789.071238,-2788.77176,-2789.088874,8.149215649,0.47990025,3.834657699,4.31455795,2.42725841,0.411987449,73.1
00007950_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-139.8485718,-97.63500977,-0.32623,-0.00985,-8.877175022,-0.26803229,-4.572603656,8.609142732,1.214331371,0.823498448,11.93867429,2.424807854,1.909601813,1.94397098,13.62352793,14.46304823,-2840.789903,-2840.466773,-2840.8076,8.792819682,0.481560146,4.155629768,4.637189914,2.587276959,0.386506747,56.4
00007951_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-141.7713623,-102.3790131,-0.32791,-0.01119,-8.922890174,-0.304495566,-4.61369287,8.618394608,1.234926159,0.809765015,11.8936473,2.379092702,1.89631958,1.949587185,13.61024569,14.46866443,-4164.254944,-4163.931336,-4164.267311,8.805826731,0.336523384,4.234651674,4.571175057,2.467220803,0.405314352,61.2
00007952_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-130.2492371,-98.57147217,-0.33931,-0.01145,-9.233100134,-0.31157053,-4.772335332,8.921529604,1.276417023,0.783443014,11.80734692,2.068882742,1.897310407,1.91763168,13.61123652,14.43670893,-3281.672558,-3281.322519,-3281.69141,9.525051245,0.512989313,4.506030966,5.019020279,2.795205442,0.357755457,39.1
00007953_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,-140.4299469,-100.6372299,-0.32315,-0.01313,-8.79336391,-0.357285682,-4.575324796,8.436078228,1.24071852,0.805984584,11.88125263,2.508618966,1.89971555,2.393850434,13.61364166,14.91292768,-2983.929728,-2983.619388,-2983.95088,8.444785876,0.575575533,3.934605172,4.510180704,2.584977285,0.386850595,55.5
00007954_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-131.4249725,-92.74853516,-0.33598,-0.01273,-9.142486172,-0.346401122,-4.744443647,8.79608505,1.279532053,0.781535717,11.80109358,2.159496704,1.928552708,1.952505402,13.64247882,14.47158265,-3459.64688,-3459.313319,-3459.66743,9.076661795,0.55919427,4.258733763,4.817928033,2.725273734,0.366935617,65.1
00007955_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-139.4831238,-99.87788391,-0.3202,-0.0144,-8.71309028,-0.39184416,-4.55246722,8.32124612,1.245303738,0.803016943,11.8715228,2.588892596,1.897592591,1.963731305,13.61151871,14.48280855,-3704.645767,-3704.321842,-3704.667998,8.814452745,0.604936633,4.104758056,4.709694689,2.701891776,0.370111049,44.6
00007956_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-132.2671661,-94.0071106,-0.32101,-0.01203,-8.735131514,-0.327353142,-4.531242328,8.407778372,1.221021543,0.818986369,11.92388081,2.566851362,1.895025363,1.941365508,13.60895148,14.46044275,-3083.191294,-3082.877119,-3083.210869,8.549141595,0.532663155,4.00823922,4.540902375,2.572176116,0.388775867,62.7
00007957_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,-139.8916168,-100.1162109,-0.31882,-0.01915,-8.675538548,-0.52109831,-4.598318429,8.154440238,1.296504221,0.771304855,11.76755026,2.626444328,1.90042905,1.955511328,13.61435516,14.47458857,-2983.94333,-2983.632585,-2983.969824,8.455806493,0.720938832,3.867433831,4.588372662,2.721851829,0.367396928,57.2
00007958_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,-133.394104,-94.21627808,-0.3038,-0.02136,-8.26682332,-0.581235504,-4.424029412,7.685587816,1.273294685,0.785364151,11.81364564,3.035159556,1.89770737,1.951035178,13.61163348,14.47011242,-5359.046237,-5358.750026,-5359.074828,8.060316005,0.778001137,3.641157434,4.419158571,2.681697075,0.372898195,36
00007959_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-132.0342407,-92.75280762,-0.3271,-0.01382,-8.90084894,-0.376061548,-4.638455244,8.524787392,1.261923967,0.79244077,11.83684733,2.401133936,1.91515681,1.954048074,13.62908292,14.47312532,-3122.540086,-3122.223116,-3122.563877,8.625197458,0.647386417,3.98890552,4.636291938,2.694373535,0.371143788,63
00007960_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,-133.0927124,-93.69470215,-0.30818,-0.01267,-8.386009252,-0.344768438,-4.365388845,8.041240814,1.184930299,0.843931496,12.00566691,2.915973624,1.892914514,1.946268603,13.60684063,14.46534585,-3245.051437,-3244.750637,-3245.072277,8.18518912,0.567085576,3.809051772,4.376137348,2.513824862,0.397800187,62.5
00007961_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,-133.2976379,-94.17210388,-0.30483,-0.02063,-8.294851062,-0.561371182,-4.428111122,7.73347988,1.267745466,0.788801875,11.8249167,3.007131814,1.89769741,1.953295274,13.61162352,14.47237252,-2884.686538,-2884.388915,-2884.71423,8.098738502,0.753538089,3.672600207,4.426138296,2.667143047,0.374933021,36
00007962_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccccc3)[C]N21,-133.5067749,-92.69329071,-0.31655,-0.00782,-8.61376867,-0.212793148,-4.413280909,8.400975522,1.159213494,0.862653864,12.06705083,2.688214206,1.894492164,1.953011061,13.60841828,14.47208831,-2785.445763,-2785.137443,-2785.460645,8.389818848,0.404960055,3.992429397,4.397389451,2.421712705,0.412930897,41.2
00007963_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(C3CCCCC3)[C]N21,-124.3312454,-69.52973175,-0.32106,-0.0205,-8.736492084,-0.5578337,-4.647162892,8.178658384,1.320272955,0.757419135,11.72202398,2.565490792,1.858119468,1.915372545,13.57204558,14.43444979,-2978.305694,-2977.9693,-2978.332466,9.153751692,0.728503601,4.212624045,4.941127646,2.897806943,0.345088551,55.8
00007964_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccc3)[C]N21,163.221817,-37.30031586,-0.33324,-0.01061,-9.067926936,-0.288712954,-4.678319945,8.779213982,1.246505527,0.802242732,11.86898444,2.23405594,1.841855735,2.159836956,13.55578185,14.6789142,-3013.990857,-3013.664096,-3014.008505,8.891624275,0.480226787,4.205698744,4.685925531,2.610493454,0.383069338,55.3
00007965_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccn3)[C]N21,168.3620605,-40.65467072,-0.32792,-0.02094,-8.923162288,-0.569806716,-4.746484502,8.353355572,1.348506892,0.741560911,11.67003056,2.378820588,1.833915889,2.275054312,13.547842,14.79413156,-3030.022149,-3029.706685,-3030.043854,8.58421709,0.590623437,3.996796826,4.587420263,2.632661302,0.379843772,60.8
00007966_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,177.3452911,-51.32863617,-0.34948,-0.01759,-9.509840072,-0.478648526,-4.994244299,9.031191546,1.38090727,0.724161587,11.61298444,1.792142804,1.823916498,1.829245723,13.53784261,14.34832297,-4353.493862,-4353.152438,-4353.519197,9.290625034,0.689400819,4.300612107,4.990012926,2.894963366,0.345427514,37
00007967_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,155.7448883,-57.29514694,-0.34067,-0.02624,-9.270107638,-0.714027136,-4.992067387,8.556080502,1.45631734,0.686663526,11.49004177,2.031875238,1.822619889,1.837733169,13.536546,14.35681041,-3470.89532,-3470.549701,-3470.927528,9.404776857,0.876424771,4.264176043,5.140600814,3.098579475,0.32272853,40.1
00007968_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)cccc3F)[C]N21,175.3384094,-52.22971725,-0.34986,-0.01203,-9.520180404,-0.327353142,-4.923766773,9.192827262,1.31860844,0.758375246,11.72515872,1.781802472,1.821068164,1.982362128,13.53499428,14.50143937,-3173.173941,-3172.833389,-3173.192256,9.266896693,0.498376791,4.384259951,4.882636742,2.718833032,0.367804859,40.6
00007969_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,151.0969086,-57.56970215,-0.3405,-0.02825,-9.2654817,-0.76872205,-5.017101875,8.49675965,1.481230037,0.675114584,11.45217694,2.036501176,1.862303259,1.885471671,13.57622937,14.40454892,-3648.872495,-3648.542708,-3648.907175,8.973965972,0.943691352,4.01513731,4.958828662,3.062159498,0.326566921,40.8
00007970_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,176.8938599,-50.871418,-0.3373,-0.01705,-9.17840522,-0.46395437,-4.821179795,8.71445085,1.333633927,0.749830954,11.69714506,2.123577656,1.820455329,1.862566956,13.53438144,14.3816442,-3893.894862,-3893.566635,-3893.918224,8.931516188,0.635712727,4.147901731,4.783614457,2.758378665,0.362531806,41.6
00007971_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,174.6018829,-52.30421448,-0.33467,-0.01831,-9.106839238,-0.498240734,-4.802539986,8.608598504,1.339613545,0.746483942,11.68617141,2.195143638,1.820380279,1.853913443,13.53430639,14.37299069,-3272.425119,-3272.09573,-3272.449558,8.963135835,0.665019405,4.149058215,4.81407762,2.792843837,0.358057972,41.3
00007972_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)cc(F)c3)[C]N21,173.1962433,-50.77348328,-0.33562,-0.01483,-9.132690068,-0.403545062,-4.768117565,8.729145006,1.302243524,0.767905527,11.75640509,2.169292808,1.825385092,1.866654194,13.53931121,14.38573144,-3173.183428,-3172.854035,-3173.205707,8.96324468,0.606242781,4.17850095,4.78474373,2.739471983,0.365033848,58
00007973_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Br)cc3)[C]N21,176.2702332,-48.50331879,-0.31462,-0.01486,-8.561250668,-0.404361404,-4.482806036,8.156889264,1.231814562,0.811810503,11.90035372,2.740732208,1.821033428,1.868924242,13.53495954,14.38800149,-5548.280081,-5547.971755,-5548.303409,8.389982116,0.634787539,3.877597289,4.512384828,2.625545579,0.38087322,67.1
00007974_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,169.7965851,-51.62677765,-0.33817,-0.01573,-9.202079138,-0.428035322,-4.81505723,8.774043816,1.321213833,0.756879753,11.72025554,2.099903738,1.833584024,1.874613222,13.54751014,14.39369047,-3311.778098,-3311.44831,-3311.795219,8.973993183,0.465886379,4.254053402,4.719939781,2.618424058,0.381909109,57.8
00007975_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Cl)cc3)[C]N21,176.3765411,-48.74451447,-0.31381,-0.01215,-8.539209434,-0.33061851,-4.434913972,8.208590924,1.198041303,0.834695763,11.97538626,2.762773442,1.812892066,1.87132956,13.52681818,14.39040681,-3434.282066,-3433.974643,-3434.300756,8.365410222,0.508581066,3.928414578,4.436995644,2.505709359,0.399088584,66.7
00007976_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(F)cc3)[C]N21,176.2755127,-48.71583557,-0.31556,-0.01151,-8.586829384,-0.313203214,-4.450016299,8.27362617,1.196733129,0.835608187,11.97837777,2.715153492,1.812942873,1.872629085,13.52686899,14.39170633,-3073.92605,-3073.616675,-3073.943959,8.418526875,0.487328963,3.965598956,4.452927919,2.500072154,0.399988456,66.6
00007977_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccccc3)[C]N21,173.4614716,-43.55501175,-0.3222,-0.01212,-8.76751308,-0.329802168,-4.548657624,8.437710912,1.226060385,0.815620513,11.91284538,2.534469796,1.822268526,1.879630954,13.53619464,14.3987082,-2974.674164,-2974.358535,-2974.693736,8.588706971,0.532581521,4.028062725,4.560644246,2.581821257,0.387323482,57.5
00007978_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(C3CCCCC3)[C]N21,-124.7216721,-69.69641876,-0.34577,-0.01362,-9.408885778,-0.370619268,-4.889752523,9.03826651,1.322691675,0.756034092,11.71748292,1.893097098,1.860122268,2.064191519,13.57404838,14.58326876,-2617.960554,-2617.627139,-2617.981099,9.072688931,0.559058213,4.256815359,4.815873572,2.72417715,0.367083323,39.4
00007979_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(Cc3ccccc3)[C]N21,147.6474304,-42.08646774,-0.33425,-0.01259,-9.09541045,-0.342591526,-4.719000988,8.752818924,1.272102766,0.786100012,11.81605827,2.206572426,1.83659667,2.215464815,13.55052278,14.73454206,-2653.631056,-2653.309752,-2653.650257,8.743131666,0.522486091,4.110322787,4.632808878,2.610855548,0.383016211,67.7
00007980_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(Cc3ccccn3)[C]N21,155.173584,-46.69395447,-0.33007,-0.01953,-8.981666798,-0.531438642,-4.75655272,8.450228156,1.338709048,0.746988303,11.68782503,2.320316078,1.836130745,2.277651611,13.55005686,14.79672886,-2669.664273,-2669.344612,-2669.690161,8.698423335,0.704448723,3.996987306,4.701436029,2.765020132,0.36166102,44.9
00007981_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,178.8252869,-50.61204529,-0.33234,-0.01969,-9.043436676,-0.535792466,-4.789614571,8.50764421,1.348223267,0.741716913,11.67054204,2.2585462,1.825882072,2.191624423,13.53980819,14.71070167,-3993.129642,-3992.810274,-3993.156425,8.690450395,0.728802926,3.980823734,4.709626661,2.785928838,0.358946713,57.1
00007983_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(c3c(F)cccc3F)[C]N21,175.1032562,-52.52576447,-0.3504,-0.01185,-9.53487456,-0.32245509,-4.928664825,9.21241947,1.3184233,0.758481741,11.72550788,1.767108316,1.821015814,1.975358765,13.53494193,14.49443601,-2812.816676,-2812.474927,-2812.834566,9.299468739,0.486811946,4.406328396,4.893140342,2.716867679,0.368070925,40.4
00007984_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,152.5997009,-57.89723969,-0.34533,-0.02024,-9.396912762,-0.550758736,-4.973835749,8.846154026,1.398293653,0.715157362,11.58346282,1.905070114,1.85888007,1.879859724,13.57280618,14.39893697,-3288.519571,-3288.184548,-3288.546341,9.116444862,0.728449178,4.193997842,4.92244702,2.88870972,0.346175316,69.2
00007985_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,176.2824402,-51.08852386,-0.33891,-0.01692,-9.222215574,-0.460416888,-4.841316231,8.761798686,1.337530323,0.747646601,11.68998335,2.079767302,1.820660519,1.863759786,13.53458663,14.38283703,-3533.537443,-3533.200406,-3533.560459,9.171248622,0.626297582,4.27247552,4.898773102,2.808439486,0.356069627,41.4
00007986_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,174.37117,-52.66103363,-0.33628,-0.01822,-9.150649592,-0.495791708,-4.82322065,8.654857884,1.343953751,0.744073224,11.67826753,2.151333284,1.820636823,1.852077816,13.53456294,14.37115506,-2912.067718,-2911.736078,-2912.091844,9.024388696,0.656502236,4.18394323,4.840445466,2.799979711,0.357145445,41.1
00007987_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(c3cc(F)cc(F)c3)[C]N21,172.9932098,-51.00209427,-0.33703,-0.01486,-9.171058142,-0.404361404,-4.787709773,8.766696738,1.307343322,0.764910015,11.74658388,2.130924734,1.825721837,1.865529911,13.53964795,14.38460716,-2812.825699,-2812.49424,-2812.847902,9.019463433,0.604174714,4.207644359,4.811819073,2.75137355,0.363454828,58.4
00007988_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(Br)cc3)[C]N21,156.5892792,-50.60638809,-0.31425,-0.01526,-8.55118245,-0.415245964,-4.483214207,8.135936486,1.235211808,0.809577753,11.89303334,2.750800426,1.816236619,1.869376526,13.53016273,14.38845377,-5187.929613,-5187.621294,-5187.951358,8.389791637,0.591711893,3.899039872,4.490751765,2.586130442,0.386678098,62.5
00007989_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,151.5346832,-54.81955719,-0.32998,-0.02629,-8.979217772,-0.715387706,-4.847302739,8.263830066,1.421637646,0.703414124,11.54496096,2.322765104,1.843411253,1.883914996,13.55733737,14.40299224,-2951.41321,-2951.091958,-2951.44573,8.741716673,0.884914728,3.928400972,4.8133157,2.948783512,0.339122895,38.1
00007990_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(Cl)cc3)[C]N21,156.1779022,-49.90690231,-0.32279,-0.01626,-8.783567806,-0.442457364,-4.613012585,8.341110442,1.275602647,0.783943184,11.8089868,2.51841507,1.82058674,1.859660609,13.53451285,14.37873785,-3073.929785,-3073.612697,-3073.953285,8.628408403,0.6394679,3.994470252,4.633938152,2.687888686,0.372039216,38.5
00007991_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(F)cc3)[C]N21,172.6885834,-49.66743469,-0.31843,-0.01657,-8.664926102,-0.450892898,-4.5579095,8.214033204,1.264576031,0.790778866,11.83139855,2.637056774,1.821865641,1.870153741,13.53579176,14.38923099,-2713.568379,-2713.254728,-2713.59197,8.534882821,0.641944137,3.946469342,4.588413479,2.667389055,0.374898442,61.5
00007992_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](F)C2=NN(c3ccccc3)[C]N21,156.7522888,-49.90605164,-0.31768,-0.01579,-8.644517552,-0.429668006,-4.537092779,8.214849546,1.252926835,0.798131201,11.85550421,2.657465324,1.817628864,1.886484108,13.53155498,14.40556135,-2614.31536,-2614.004581,-2614.3376,8.456731681,0.605181536,3.925775072,4.530956608,2.614715236,0.382450825,62.5
00007994_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccc3)[C]N21,-135.1321564,-96.04821777,-0.33367,-0.01042,-9.079627838,-0.283542788,-4.681585313,8.79608505,1.245852042,0.802663532,11.87036409,2.222355038,1.897949663,2.172207167,13.61187578,14.69128441,-2785.440491,-2785.111684,-2785.458879,8.9472988,0.500363223,4.223467788,4.723831011,2.641736666,0.378538865,35.1
00007995_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-133.9200745,-97.65383148,-0.32884,-0.0086,-8.948196776,-0.23401804,-4.591107408,8.714178736,1.209423623,0.826840142,11.94963051,2.3537861,1.890649249,2.333304627,13.60457536,14.85238187,-2801.474615,-2801.15978,-2801.490854,8.567101119,0.441885925,4.062607597,4.504493522,2.497221477,0.400445058,57.6
00007996_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-142.0411224,-103.8507309,-0.33953,-0.00798,-9.239086642,-0.217146972,-4.728116807,9.02193967,1.238929175,0.807148641,11.88506915,2.062896234,1.878112414,1.910436303,13.59203853,14.42951355,-4124.939111,-4124.595759,-4124.948546,9.343088613,0.256739559,4.543174527,4.799914086,2.535581133,0.394386907,56.3
00007997_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-130.6583405,-100.8410034,-0.33814,-0.01686,-9.201262796,-0.458784204,-4.8300235,8.742478592,1.334239871,0.749490419,11.69602857,2.10072008,1.88496588,1.91566568,13.59889199,14.43474293,-3242.344134,-3241.994676,-3242.370634,9.509241421,0.7211021,4.394069661,5.115171761,2.977306252,0.335874081,62.1
00007998_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,-131.201889,-100.3625488,-0.32831,-0.00834,-8.933774734,-0.226943076,-4.580358905,8.706831658,1.204783124,0.830024906,11.9600722,2.368208142,1.879480268,2.342204404,13.59340638,14.86128165,-2944.618252,-2944.30375,-2944.634944,8.558039723,0.454212689,4.051913517,4.506126206,2.505627686,0.399101593,61.5
00007999_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-130.1309204,-98.45239258,-0.34292,-0.01609,-9.331333288,-0.437831426,-4.884582357,8.893501862,1.341380773,0.745500473,11.68294697,1.970649588,1.916803542,1.935641682,13.63072966,14.45471893,-3420.329676,-3419.995621,-3420.35438,9.090104227,0.672230426,4.208936901,4.881167326,2.830381523,0.35330926,40.1
00008000_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-132.1018524,-100.0832291,-0.32351,-0.01551,-8.803160014,-0.422048814,-4.612604414,8.3811112,1.269289893,0.787842088,11.82176991,2.498822862,1.880650011,1.941060125,13.59457613,14.46013737,-3665.340576,-3665.015452,-3665.364221,8.847079214,0.643413553,4.10183283,4.745246383,2.744792897,0.364326212,63.4
00008001_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-131.2725983,-100.016983,-0.32914,-0.01506,-8.956360196,-0.409803684,-4.68308194,8.546556512,1.283046361,0.779395064,11.79407515,2.34562268,1.881946685,1.915592402,13.5958728,14.43466965,-3043.874346,-3043.551878,-3043.897651,8.774805735,0.634161677,4.070322029,4.704483706,2.718724315,0.367819567,38.2
00008002_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,-131.5908813,-99.987854,-0.32364,-0.01215,-8.806697496,-0.33061851,-4.568658003,8.476078986,1.231267192,0.812171401,11.90153698,2.49528538,1.879916794,1.936044734,13.59384291,14.45512198,-2944.629779,-2944.314214,-2944.649679,8.586965441,0.54150686,4.02272929,4.564236151,2.589318114,0.386202064,62.6
00008003_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,-141.296814,-103.0591431,-0.30606,-0.01742,-8.328321084,-0.474022588,-4.401171836,7.854298496,1.233102711,0.810962454,11.89757327,2.973661792,1.882849085,1.933299205,13.5967752,14.45237645,-5319.727829,-5319.428978,-5319.753427,8.132154101,0.696557417,3.717798342,4.414355759,2.620709218,0.381576099,57.3
00008004_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-130.8926697,-99.19892883,-0.32583,-0.01298,-8.866290462,-0.353203972,-4.609747217,8.51308649,1.248064931,0.801240364,11.86569804,2.435692414,1.897073623,1.941303086,13.61099974,14.46038033,-3083.22449,-3082.908734,-3083.245269,8.592162818,0.565425681,4.013368569,4.578794249,2.611940122,0.382857169,62.5
00008005_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,-141.4399414,-103.2684784,-0.3139,-0.01018,-8.54165846,-0.277012052,-4.409335256,8.264646408,1.176229232,0.850174415,12.0261352,2.760324416,1.881462138,1.924582368,13.59538825,14.44365961,-3205.729839,-3205.422723,-3205.748037,8.357056322,0.495193057,3.930931633,4.42612469,2.491849465,0.401308351,57
00008006_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,-141.3095551,-103.2079926,-0.31548,-0.00963,-8.584652472,-0.262045782,-4.423349127,8.32260669,1.175474117,0.850720561,12.02792582,2.717330404,1.876544934,1.926025686,13.59047105,14.44510293,-2845.373791,-2845.064894,-2845.385429,8.405519826,0.316686273,4.044416776,4.361103049,2.351293259,0.425297864,57
00008007_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccccc3)[C]N21,-132.5250549,-99.60600281,-0.31031,-0.01185,-8.443969534,-0.32245509,-4.383212312,8.121514444,1.182818199,0.845438463,12.01060772,2.858013342,1.877957412,1.94761916,13.59188353,14.46669641,-2746.11979,-2745.817984,-2746.139438,8.212563788,0.534649587,3.838957101,4.373606688,2.491358324,0.401387464,62.5
00008008_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCC2=CS[C]N21,159.0845947,-9.589004517,-0.32998,-0.00777,-8.979217772,-0.211432578,-4.595325175,8.767785194,1.204238756,0.830400114,11.96130237,2.322765104,1.751010466,2.195428869,13.46493658,14.71450611,-2610.821554,-2610.503616,-2610.836392,8.651538093,0.403762753,4.12388767,4.527650423,2.485472447,0.402337995,54.2
00008009_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(C3CCCCC3)[C]N21,-121.9826889,-69.04538727,-0.34012,-0.01329,-9.255141368,-0.361639506,-4.808390437,8.893501862,1.299860221,0.769313487,11.76102129,2.046841508,1.84398161,2.062333266,13.55790773,14.58141051,-2554.602824,-2554.272905,-2554.621692,8.977557877,0.513424695,4.232066591,4.745491286,2.660601749,0.375854823,46.3
00008010_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(Cc3ccccc3)[C]N21,168.8822937,-41.40509415,-0.33026,-0.01514,-8.986836964,-0.411980596,-4.69940878,8.574856368,1.287744187,0.776551749,11.78475294,2.315145912,1.829922046,2.260406731,13.54384816,14.77948398,-2590.275699,-2589.955885,-2590.29769,8.70258668,0.598405897,4.052090391,4.650496289,2.668636881,0.374723143,59.9
00008011_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(Cc3ccccn3)[C]N21,181.4633636,-44.29865646,-0.33575,-0.01061,-9.13622755,-0.288712954,-4.712470252,8.847514596,1.255006456,0.79680865,11.85116804,2.165755326,1.817104526,1.840506468,13.53103064,14.35958371,-2606.315198,-2605.982255,-2606.33227,9.05984515,0.464553021,4.297646065,4.762199085,2.638483927,0.37900553,56.3
00008012_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,182.3750458,-48.85704803,-0.33656,-0.0128,-9.158268784,-0.34830592,-4.753287352,8.809962864,1.282283535,0.779858723,11.79559532,2.143714092,1.8026613,2.187702829,13.51658742,14.70678007,-3929.777368,-3929.452862,-3929.796612,8.830262568,0.523656182,4.153303193,4.676959375,2.63331955,0.379748823,61.8
00008014_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(c3c(F)cccc3F)[C]N21,183.8934784,-48.12456512,-0.34039,-0.01521,-9.262488446,-0.413885394,-4.83818692,8.848603052,1.322697636,0.756030685,11.71747175,2.03949443,1.813432071,1.821030805,13.52735819,14.34010805,-2749.457596,-2749.120283,-2749.479988,9.178758968,0.609317669,4.28472065,4.894038318,2.795002641,0.357781415,56.2
00008015_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,172.0748749,-54.17745972,-0.32896,-0.02694,-8.951462144,-0.733075116,-4.84226863,8.218387028,1.426530863,0.701001307,11.5370502,2.350520732,1.853484006,1.882441736,13.56741012,14.40151898,-3225.160999,-3224.840943,-3225.195287,8.709171838,0.933024483,3.888073678,4.821098161,2.989010678,0.334558858,58.4
00008016_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,183.1298065,-47.53993988,-0.32465,-0.02319,-8.83418101,-0.631032366,-4.732606688,8.203148644,1.365181044,0.732503578,11.64033483,2.467801866,1.805420518,1.863036815,13.51934663,14.38211406,-3470.177426,-3469.860768,-3470.207201,8.616707501,0.810219435,3.903244033,4.713463468,2.84593247,0.351378682,61.3
00008017_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,183.7715607,-48.58579636,-0.32612,-0.02166,-8.874181768,-0.589398924,-4.731790346,8.284782844,1.35126293,0.740048423,11.66507166,2.427801108,1.80878146,1.847604413,13.52270758,14.36668166,-2848.711351,-2848.389921,-2848.738785,8.746560302,0.746517548,4.000021377,4.746538925,2.81618892,0.355089814,39
00008018_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(c3cc(F)cc(F)c3)[C]N21,183.6946869,-48.09367371,-0.31652,-0.02616,-8.612952328,-0.711850224,-4.662401276,7.901102104,1.375629967,0.726939674,11.62209278,2.689030548,1.813695782,1.873369318,13.5276219,14.39244656,-2749.464121,-2749.153551,-2749.497016,8.451044498,0.895119003,3.777962748,4.67308175,2.890141394,0.346003833,58.6
00008019_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(c3ccc(Br)cc3)[C]N21,183.1656036,-46.84324265,-0.30263,-0.02545,-8.234985982,-0.69253013,-4.463758056,7.542455852,1.320865271,0.757079486,11.72091039,3.066996894,1.811406187,1.867172033,13.5253323,14.38624928,-5124.568444,-5124.271797,-5124.600793,8.072180176,0.880261579,3.595959299,4.476220877,2.785981664,0.358939907,58.2
00008020_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,172.1224518,-51.0561676,-0.32627,-0.02394,-8.878263478,-0.651440916,-4.764852197,8.226822562,1.379865452,0.724708339,11.61477704,2.423719398,1.825498136,1.871691334,13.53942425,14.39076858,-2888.061494,-2887.74241,-2888.091898,8.682722358,0.827335406,3.927693476,4.755028882,2.878317746,0.347425159,60.3
00008021_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(c3ccc(Cl)cc3)[C]N21,183.1450043,-46.89269257,-0.30262,-0.02521,-8.234713868,-0.685999394,-4.460356631,7.548714474,1.317759557,0.758863781,11.72676046,3.067269008,1.811303177,1.86826436,13.52522929,14.38734161,-3010.564982,-3010.268105,-3010.597048,8.078438798,0.872560752,3.602939023,4.475499775,2.779688764,0.359752506,58.1
00008022_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(c3ccc(F)cc3)[C]N21,181.3121643,-45.03001022,-0.30811,-0.01298,-8.384104454,-0.353203972,-4.368654213,8.030900482,1.188231611,0.841586767,11.99797939,2.917878422,1.801350378,1.863192681,13.51527649,14.38226993,-2650.215608,-2649.913173,-2650.235334,8.229679759,0.536772076,3.846453841,4.383225918,2.49745223,0.400408059,61.1
00008023_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COC2=NN(c3ccccc3)[C]N21,182.734848,-46.09832001,-0.31541,-0.01659,-8.582747674,-0.451437126,-4.5170924,8.131310548,1.254663909,0.797026194,11.85188129,2.719235202,1.807257666,1.869195984,13.52118378,14.38827323,-2550.961081,-2550.651748,-2550.983818,8.417383996,0.618705602,3.899339197,4.518044799,2.617460007,0.382049772,38.7
00008025_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(Cc3ccccc3)[C]N21,165.9594574,-36.74316025,-0.32961,-0.00704,-8.969149554,-0.191568256,-4.580358905,8.777581298,1.195072252,0.836769491,11.98218527,2.332833322,1.84626584,2.244368686,13.56019196,14.76344593,-2629.594244,-2629.276958,-2629.608719,8.63379626,0.393885015,4.119955623,4.513840638,2.472691355,0.404417639,62.2
00008026_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(Cc3ccccn3)[C]N21,167.2633209,-38.50940323,-0.31857,-0.01975,-8.668735698,-0.53742515,-4.603080424,8.131310548,1.302886494,0.767526568,11.75516262,2.633247178,1.839799047,2.328160648,13.55372516,14.84723789,-2645.627544,-2645.322204,-2645.654286,8.308728876,0.727687259,3.790520809,4.518208067,2.692796738,0.371361115,72.8
00008027_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,161.5285034,-50.02277756,-0.33162,-0.00982,-9.023844468,-0.267215948,-4.645530208,8.75662852,1.2322637,0.811514614,11.89938361,2.278138408,1.824040172,1.860887777,13.53796629,14.37996502,-3969.102932,-3968.764062,-3969.120379,9.221127118,0.474757296,4.373184911,4.847942207,2.687119813,0.372145669,65.5
00008028_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,172.8973083,-54.00035095,-0.33918,-0.01504,-9.229562652,-0.409259456,-4.819411054,8.820303196,1.316662386,0.75949614,11.72883373,2.072420224,1.830489761,1.857061654,13.54441588,14.3761389,-3086.513921,-3086.163732,-3086.536399,9.529132955,0.611657849,4.458737553,5.070395402,2.882980802,0.346863219,56.3
00008029_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3c(F)cccc3F)[C]N21,172.2650452,-48.68211746,-0.35121,-0.00973,-9.556915794,-0.264766922,-4.910841358,9.292148872,1.297674154,0.770609476,11.76527037,1.745067082,1.82468022,1.944681541,13.53860633,14.46375879,-2788.783812,-2788.444467,-2788.799911,9.234052533,0.438076329,4.397988102,4.836064431,2.658888409,0.376097017,45
00008030_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,149.9697571,-57.44013596,-0.33724,-0.02523,-9.176772536,-0.686543622,-4.931658079,8.490228914,1.432308343,0.698173689,11.52777946,2.12521034,1.867182148,2.172077652,13.58110826,14.6911549,-3264.478478,-3264.152891,-3264.50989,8.859678092,0.854764497,4.002456797,4.857221294,2.94726463,0.339297663,43.3
00008031_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,160.7345734,-49.82045364,-0.32877,-0.01206,-8.946291978,-0.328169484,-4.637230731,8.618122494,1.247598237,0.801540088,11.86668072,2.355690898,1.821475749,1.884304078,13.53540186,14.40338132,-3509.50298,-3509.173623,-3509.52153,8.96226507,0.50477147,4.2287468,4.73351827,2.649271317,0.377462283,67
00008032_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,159.8091125,-50.19366074,-0.32651,-0.01355,-8.884794214,-0.36871447,-4.626754342,8.516079744,1.256849183,0.79564041,11.8473378,2.417188662,1.821741738,1.86837028,13.53566785,14.38744753,-2888.033213,-2887.71219,-2888.053037,8.735485262,0.539438794,4.098023234,4.637462028,2.623954628,0.381104151,66.4
00008033_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3cc(F)cc(F)c3)[C]N21,158.9271851,-49.53142929,-0.32388,-0.02282,-8.813228232,-0.620964148,-4.71709619,8.192264084,1.358049267,0.736350311,11.65294688,2.488754644,1.828841069,1.888050141,13.54276718,14.40712739,-2788.78165,-2788.464565,-2788.810657,8.628326769,0.78932108,3.919502845,4.708823924,2.828550409,0.353537981,41
00008034_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3ccc(Br)cc3)[C]N21,158.7658234,-48.99020386,-0.30826,-0.0219,-8.388186164,-0.59592966,-4.492057912,7.792256504,1.294784397,0.772329356,11.77090923,2.913796712,1.826902041,1.881923995,13.54082816,14.40100124,-5163.885919,-5163.58407,-5163.914246,8.213733879,0.770817328,3.721458275,4.492275603,2.7113753,0.368816519,40.2
00008035_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,165.959671,-51.14975357,-0.32607,-0.02361,-8.872821198,-0.642461154,-4.757641176,8.230360044,1.375100812,0.727219409,11.62300993,2.429161678,1.851640099,1.890214749,13.56556621,14.40929199,-2927.378806,-2927.06176,-2927.409889,8.627265524,0.845811946,3.890726789,4.736538735,2.883111615,0.346847481,57.6
00008036_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3ccc(Cl)cc3)[C]N21,160.5440063,-49.66608429,-0.31329,-0.00978,-8.525059506,-0.266127492,-4.395593499,8.258932014,1.16971796,0.854906939,12.04165144,2.77692337,1.820090243,1.876315144,13.53401636,14.39539239,-3049.892718,-3049.585564,-3049.909668,8.358090356,0.46123323,3.948428563,4.409661793,2.462386848,0.406110031,66.1
00008037_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3ccc(F)cc3)[C]N21,168.9950409,-43.16038513,-0.31417,-0.01355,-8.549005538,-0.36871447,-4.458860004,8.180291068,1.215203247,0.82290761,11.93673715,2.752977338,1.826080306,1.879398546,13.54000642,14.39847579,-2689.539197,-2689.230542,-2689.560296,8.398934667,0.574133329,3.912400669,4.486533998,2.572459855,0.388732986,56
00008038_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NN(c3ccccc3)[C]N21,171.0230103,-41.61088181,-0.32258,-0.00957,-8.777853412,-0.260413098,-4.519133255,8.517440314,1.198867537,0.834120509,11.97350021,2.524129464,1.8279754,1.882831006,13.54190152,14.40190825,-2590.283376,-2589.966928,-2590.300469,8.610993107,0.46512446,4.072934324,4.538058784,2.528149964,0.395546156,61.6
00008039_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1COCC2=NS[C]N21,158.6560364,-8.826416969,-0.3329,-0.01662,-9.05867506,-0.452253468,-4.755464264,8.606421592,1.313812025,0.761143893,11.73423612,2.243307816,1.752298968,2.125649734,13.46622508,14.64472698,-2702.069591,-2701.74572,-2702.093192,8.812983329,0.642216251,4.085383539,4.72759979,2.735385743,0.365579152,47.1
00008040_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@H](C(F)(F)F)C2=CS[C]N21,159.5815277,-10.68690205,-0.3259,-0.01598,-8.86819526,-0.434838172,-4.651516716,8.433357088,1.282799218,0.779545221,11.79456746,2.433787616,1.773035607,2.251841833,13.48696172,14.77091908,-2947.917142,-2947.604515,-2947.939633,8.507018348,0.612011597,3.947503375,4.559514973,2.633205701,0.379765242,66.5
00008041_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@H](Cc2ccccc2)C2=CS[C]N21,-122.067215,-78.23561859,-0.33651,-0.01021,-9.156908214,-0.277828394,-4.717368304,8.87907982,1.253145831,0.797991722,11.85504691,2.145074662,1.838269801,2.177978797,13.55219592,14.69705604,-2881.198827,-2880.874614,-2881.216243,8.822289628,0.473913742,4.174187943,4.648101685,2.58791046,0.386412133,32.2
00008042_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@H](Cl)C2=CS[C]N21,159.1133575,-9.65793705,-0.34942,-0.01254,-9.508207388,-0.341230956,-4.924719172,9.166976432,1.322838512,0.755950172,11.71720778,1.793775488,1.749267913,1.772680974,13.46319403,14.29175822,-3070.431061,-3070.077774,-3070.449768,9.613433872,0.50904366,4.552195106,5.061238766,2.813602806,0.355416194,39.7
00008043_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@H](F)C2=CS[C]N21,159.3030548,-10.98556805,-0.34928,-0.01445,-9.504397792,-0.39320473,-4.948801261,9.111193062,1.343986114,0.744055306,11.67820879,1.797585084,1.751762223,1.971513003,13.46568834,14.49059025,-2710.075601,-2709.73779,-2710.096177,9.192310245,0.559901766,4.316204239,4.876106006,2.754319358,0.363066105,32.9
00008044_LB-C,OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@H](c2ccccc2)C2=CS[C]N21,150.2463074,-41.34266281,-0.32128,-0.01281,-8.742478592,-0.348578034,-4.545528313,8.393900558,1.230764381,0.812503202,11.90262483,2.559504284,1.820971707,2.447181988,13.53489782,14.96625923,-2841.866953,-2841.560469,-2841.888674,8.339858718,0.591058819,3.874399949,4.465458768,2.573343263,0.388599537,58.6
00008045_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(C3CCCCC3)[C]N21,-54.71943665,18.93647385,-0.29732,0.04202,-8.090493448,1.143423028,-3.47353521,9.233916476,0.653322287,1.530638125,14.25713109,3.211489428,1.757525747,2.72460438,13.47145186,15.24368163,-1170.286356,-1170.000271,-1170.251242,7.784773369,-0.9555011,4.370137234,3.414636135,1.33402446,0.749611442,58.4
00008046_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(Cc3ccccc3)[C]N21,-90.84516907,-72.35665894,-0.30478,0.04278,-8.293490492,1.164103692,-3.5646934,9.457594184,0.671790245,1.488559869,14.11917162,3.008492384,1.736665606,2.661307513,13.45059172,15.18038476,-1205.968589,-1205.674555,-1205.931075,8.001076788,-1.02080846,4.510942624,3.490134164,1.350165309,0.740650047,45.4
00008047_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(Cc3ccccn3)[C]N21,-65.83231354,-129.1000519,-0.31125,0.0332,-8.46954825,0.90341848,-3.783064885,9.37296673,0.763449841,1.309843746,13.5332257,2.832434626,1.729133483,2.150569876,13.4430596,14.66964712,-1222.008208,-1221.706134,-1221.975915,8.219856444,-0.87873774,4.549297092,3.670559352,1.480778863,0.675320282,48.2
00008048_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-52.98336029,-128.271759,-0.31328,0.01663,-8.524787392,0.452525582,-4.036130905,8.977312974,0.907306715,1.102163121,12.85231558,2.777195484,1.714905618,2.031982568,13.42883173,14.55105981,-2545.472983,-2545.169554,-2545.436029,8.256727891,-1.005570076,4.631148983,3.625578907,1.419175075,0.704634698,51.5
00008049_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-79.24536896,-134.5753021,-0.32757,0.01635,-8.913638298,0.44490639,-4.234365954,9.358544688,0.957940344,1.043906342,12.66131255,2.388344578,1.718591365,1.781551555,13.43251748,14.3006288,-1662.887891,-1662.565231,-1662.854132,8.780030324,-0.918629653,4.849329988,3.930700336,1.593045345,0.627728522,36
00008050_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3c(F)cccc3F)[C]N21,-76.92893219,-132.4388123,-0.32251,0.02878,-8.775948614,0.783144092,-3.996402261,9.559092706,0.835394714,1.197038937,13.16337928,2.526034262,1.715501045,1.790485611,13.42942716,14.30956286,-1365.156291,-1364.838852,-1365.131243,8.637959605,-0.681591147,4.659775376,3.978184229,1.698145134,0.588877817,36.1
00008051_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-95.25507355,-115.0197525,-0.33101,0.0023,-9.007245514,0.06258622,-4.472329647,9.069831734,1.102651794,0.906904614,12.21213313,2.294737362,1.774934478,1.827738175,13.48886059,14.34681542,-1840.864092,-1840.539739,-1840.869843,8.826099224,0.156492761,4.334803231,4.491295993,2.326719186,0.429789725,39.7
00008052_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-58.31509399,-130.9432373,-0.31975,0.01377,-8.70084515,0.374700978,-4.163072086,9.075546128,0.954827894,1.04730916,12.67246916,2.601137726,1.724836223,1.82790143,13.43876234,14.34697868,-2085.876411,-2085.550963,-2085.851281,8.855895707,-0.683822482,4.769859095,4.086036613,1.750124571,0.571387898,41.2
00008053_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-77.83774567,-133.5585327,-0.31105,0.02332,-8.46410597,0.634569848,-3.914768061,9.098675818,0.842177987,1.187397457,13.13176833,2.837876906,1.719865442,1.813976217,13.43379156,14.33305346,-1464.40597,-1464.100043,-1464.376172,8.324701968,-0.810845297,4.567773633,3.756928335,1.545009851,0.647245064,48.3
00008054_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3cc(F)cc(F)c3)[C]N21,-76.59443665,-132.2089233,-0.32055,0.01566,-8.72261427,0.426130524,-4.148241873,9.148744794,0.940451998,1.063318492,12.72495801,2.579368606,1.721038554,1.815073032,13.43496467,14.33415028,-1365.167714,-1364.853382,-1365.159798,8.553413785,-0.215405442,4.384409614,4.169004171,1.982090784,0.504517759,37.8
00008055_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc(Br)cc3)[C]N21,-60.22013092,-127.3503952,-0.29391,0.03202,-7.997702574,0.871309028,-3.563196773,8.869011602,0.715771487,1.397093931,13.81928769,3.304280302,1.710787499,1.827801402,13.42471361,14.34687865,-3740.263948,-3739.976349,-3740.233635,7.825971429,-0.824859168,4.325415298,3.50055613,1.416499038,0.705965887,51
00008056_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-87.53236389,-122.1496964,-0.31457,0.01717,-8.559890098,0.467219738,-4.04633518,9.027109836,0.9068699,1.102694003,12.85405615,2.742092778,1.743586695,1.837087451,13.45751281,14.3561647,-1503.758971,-1503.452476,-1503.727047,8.340158043,-0.868696734,4.604427388,3.735730655,1.515463525,0.659864116,47.6
00008057_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc(Cl)cc3)[C]N21,-60.29528046,-127.367691,-0.29357,0.03295,-7.988450698,0.89661563,-3.545917534,8.885066328,0.707565408,1.413296904,13.87241141,3.313532178,1.713045272,1.829776562,13.42697139,14.34885381,-1626.260442,-1625.972845,-1626.231646,7.825917006,-0.783579474,4.30474824,3.521168766,1.440110871,0.694390981,51
00008058_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccc(F)cc3)[C]N21,-76.20624542,-131.236969,-0.29423,0.03169,-8.006410222,0.862329266,-3.572040478,8.868739488,0.719350996,1.390141954,13.79649466,3.295572654,1.7140062,1.83450178,13.42793231,14.35357903,-1265.903754,-1265.614891,-1265.875745,7.860366638,-0.762164103,4.31126537,3.549101268,1.460837913,0.684538641,35.7
00008059_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC2=NN(c3ccccc3)[C]N21,-60.1854744,-126.9725266,-0.29324,0.03665,-7.979470936,0.99729781,-3.491086563,8.976768746,0.678845904,1.473088361,14.06844611,3.32251194,1.712210103,1.855639275,13.42613622,14.37471652,-1166.648604,-1166.361783,-1166.61744,7.804800959,-0.84801607,4.326408514,3.478392445,1.398297683,0.715155301,50.9
00008060_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(C3CCCCC3)[C]N21,-54.01334381,11.17142391,-0.30883,0.03492,-8.403696662,0.950222088,-3.726737287,9.35391875,0.742393171,1.346995149,13.65503179,2.898286214,1.781307271,2.50921123,13.49523339,15.02828848,-1507.395363,-1507.097209,-1507.36557,8.113187756,-0.81070924,4.461948498,3.651239258,1.493915508,0.669381899,48.7
00008061_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccc3)[C]N21,-92.49864197,-54.25340652,-0.32425,0.03818,-8.82329645,1.038931252,-3.892182599,9.862227702,0.768035673,1.302022855,13.50758381,2.478686426,1.759368138,1.828403713,13.47329425,14.34748096,-1543.078416,-1542.760758,-1543.046443,8.643918901,-0.870030092,4.756974497,3.886944405,1.588019529,0.629715178,38.5
00008062_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(Cc3ccccn3)[C]N21,-88.49478912,-113.1434402,-0.32534,0.02956,-8.852956876,0.804368984,-4.024293946,9.65732586,0.838479616,1.192634836,13.14893981,2.449026,1.755143818,1.820981081,13.46906993,14.34005833,-1559.115255,-1558.796212,-1559.086888,8.68160669,-0.771905784,4.726756237,3.954850453,1.654500605,0.604411988,36.3
00008063_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-88.31761169,-125.341217,-0.3312,0.00905,-9.01241568,0.24626317,-4.383076255,9.25867885,1.037478336,0.963875548,12.39892034,2.289567196,1.746149102,1.800201963,13.46007522,14.31927921,-2882.580923,-2882.25503,-2882.581896,8.86800478,0.026476692,4.420764044,4.447240736,2.236938001,0.447039659,35.7
00008064_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-63.4483223,-109.5220795,-0.31931,0.02082,-8.688872134,0.566541348,-4.061165393,9.255413482,0.890995544,1.122340068,12.91846854,2.613110742,1.741185621,1.98505497,13.45511174,14.50413222,-1999.983921,-1999.674585,-1999.966763,8.41746563,-0.466893201,4.442179416,3.975286215,1.778732803,0.562197986,48.8
00008065_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3c(F)cccc3F)[C]N21,-93.0236969,-124.2509766,-0.31779,0.02973,-8.647510806,0.808994922,-3.919257942,9.456505728,0.812170122,1.231269131,13.27560778,2.65447207,1.738754773,1.81209755,13.45268089,14.3311748,-1702.256985,-1701.934296,-1702.23088,8.780819455,-0.710353597,4.745586526,4.035232929,1.715605089,0.582884725,45.7
00008066_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-97.28101349,-116.0711823,-0.33685,-0.00474,-9.16616009,-0.128982036,-4.647571063,9.037178054,1.195058715,0.836778969,11.98221635,2.135822786,1.799948261,1.836556163,13.51387438,14.35563341,-2177.967415,-2177.635619,-2177.9806,9.028633674,0.358782309,4.334925683,4.693707992,2.54109255,0.393531515,39.7
00008067_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-71.6663208,-113.808815,-0.31594,0.01904,-8.597169716,0.518105056,-4.03953233,9.115274772,0.895081161,1.117217124,12.90167225,2.70481316,1.743755983,2.142671418,13.4576821,14.66174866,-2422.975244,-2422.669298,-2422.964596,8.325218984,-0.289746987,4.307482986,4.017735999,1.873739561,0.533692099,51.7
00008068_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-71.23542786,-111.8480148,-0.31947,0.01511,-8.693225958,0.411164254,-4.141030852,9.104390212,0.941750964,1.061851846,12.7201494,2.608756918,1.746223215,1.819382252,13.46014933,14.3384595,-1801.507915,-1801.193141,-1801.499838,8.565441224,-0.219786478,4.392613851,4.172827373,1.982019007,0.504536029,47.4
00008069_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3cc(F)cc(F)c3)[C]N21,-71.17267609,-112.6279068,-0.31488,0.02247,-8.568325632,0.611440158,-3.978442737,9.17976579,0.862113859,1.159939595,13.04174387,2.733657244,1.742117919,2.128028311,13.45604403,14.64710556,-1702.264429,-1701.9582,-1702.248245,8.332919811,-0.440389298,4.386654554,3.946265256,1.775043975,0.563366324,51.2
00008070_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Br)cc3)[C]N21,-70.27909088,-114.087944,-0.30788,0.01622,-8.377845832,0.441368908,-3.968238462,8.81921474,0.892761825,1.12011958,12.91118836,2.924137044,1.742870495,1.822657265,13.45679661,14.34173451,-4077.372656,-4077.070436,-4077.365385,8.223829308,-0.197854089,4.210841699,4.012987609,1.912215028,0.52295374,52.4
00008071_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-95.38198853,-115.0194168,-0.3302,0.0026,-8.98520428,0.07074964,-4.45722732,9.05595392,1.096895786,0.911663636,12.22773625,2.316778596,1.771567589,1.830620119,13.4854937,14.34969737,-1840.866055,-1840.544201,-1840.8714,8.758097936,0.145444933,4.306326501,4.451771434,2.301064364,0.434581499,37.5
00008072_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(Cl)cc3)[C]N21,-87.72939301,-122.6457062,-0.30518,0.02176,-8.304375052,0.592120064,-3.856127494,8.896495116,0.835706593,1.196592211,13.16191462,2.997607824,1.74123795,1.828481413,13.45516406,14.34755866,-1963.369906,-1963.070624,-1963.356158,8.143882215,-0.374102327,4.258992271,3.884889944,1.771824051,0.564390126,47.9
00008073_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccc(F)cc3)[C]N21,-70.75860596,-113.9080124,-0.30143,0.02972,-8.202332302,0.808722808,-3.696804747,9.01105511,0.758311051,1.318720067,13.56232796,3.099650574,1.737689872,1.83951797,13.45161599,14.35859522,-1603.008852,-1602.712774,-1602.980496,8.056696889,-0.771606458,4.414151674,3.642545215,1.502908897,0.665376326,50.5
00008074_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)C2=NN(c3ccccc3)[C]N21,-70.04598236,-114.3415833,-0.30946,0.02522,-8.420839844,0.686271508,-3.867284168,9.107111352,0.821110353,1.2178631,13.23165422,2.881143032,1.740853873,1.850209067,13.45477999,14.36928631,-1503.758063,-1503.454779,-1503.740078,8.252782238,-0.489397029,4.371089633,3.881692604,1.723544784,0.580199603,52.3
00008075_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(C3CCCCC3)[C]N21,-105.4933701,19.41067123,-0.3052,0.04545,-8.30491928,1.23675813,-3.534080575,9.54167741,0.654482696,1.527924277,14.24823336,2.997063596,1.845602073,2.544930009,13.55952819,15.06400726,-1440.671224,-1440.378434,-1440.631149,7.967225806,-1.090496855,4.52886133,3.438364476,1.305223256,0.766152453,52.5
00008076_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccc3)[C]N21,-130.7129974,-2.29322648,-0.30645,0.04303,-8.33893353,1.170906542,-3.584013494,9.509840072,0.675361133,1.480689296,14.09336684,2.963049346,1.827296944,2.692316493,13.54122306,15.21139374,-1476.338703,-1476.045015,-1476.301661,7.991661643,-1.007964679,4.499813161,3.491848482,1.354834677,0.738097435,44.3
00008077_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-132.5590363,-13.60698318,-0.29337,0.02901,-7.983008418,0.789402714,-3.596802852,8.772411132,0.737368014,1.356174909,13.68512893,3.318974458,1.823613248,2.854988158,13.53753936,15.3740654,-1492.36541,-1492.083943,-1492.340663,7.659111124,-0.673400516,4.16625582,3.492855304,1.464148951,0.68299062,47.6
00008078_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-128.0119476,-15.11829376,-0.31281,0.0178,-8.511998034,0.48436292,-4.013817557,8.996360954,0.895402678,1.116815958,12.90035697,2.789984842,1.813466384,1.866565687,13.5273925,14.38564293,-2815.844034,-2815.521909,-2815.809623,8.765472225,-0.936371485,4.850921855,3.91455037,1.579463147,0.633126516,46.1
00008079_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-134.2963562,-36.85733795,-0.32244,0.01787,-8.774043816,0.486267718,-4.143888049,9.260311534,0.927172272,1.078548217,12.7748908,2.52793906,1.817542648,1.879655396,13.53146876,14.39873264,-1933.254118,-1932.938686,-1933.217361,8.583346325,-1.00020943,4.791777877,3.791568448,1.500068624,0.666636169,39.4
00008080_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,-129.4020538,-14.18551731,-0.32155,0.02849,-8.74982567,0.775252786,-3.987286442,9.525078456,0.834557597,1.198239647,13.16731597,2.552157206,1.812407183,1.912447548,13.5263333,14.43152479,-1635.52667,-1635.207904,-1635.5027,8.674069132,-0.652257258,4.663163195,4.010905937,1.724941393,0.579729841,35.5
00008081_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-122.9245605,-16.37939644,-0.31928,0.00786,-8.688055792,0.213881604,-4.237087094,8.901937396,1.008370776,0.991698712,12.4901425,2.613927084,1.857927455,2.142303219,13.57185357,14.66138046,-2111.225547,-2110.918163,-2111.226295,8.364348978,0.020354127,4.171997425,4.192351552,2.106402491,0.474743077,50.3
00008082_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-131.4272308,-25.23838806,-0.31487,0.01856,-8.568053518,0.505043584,-4.031504967,9.073097102,0.895671683,1.116480535,12.89925724,2.733929358,1.815825649,2.338404422,13.52975176,14.85748167,-2356.243167,-2355.939242,-2356.234192,8.270224745,-0.244222315,4.25722353,4.013001215,1.891394548,0.528710417,47.6
00008083_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-130.5377502,-25.47602463,-0.31606,0.0183,-8.600435084,0.49796862,-4.051233232,9.098403704,0.90194342,1.108716997,12.87380339,2.701547792,1.817157929,1.883978035,13.53108404,14.40305528,-1734.775182,-1734.465551,-1734.766171,8.425492993,-0.245201925,4.335347459,4.090145534,1.929405964,0.518294241,40.5
00008084_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3cc(F)cc(F)c3)[C]N21,-131.1461029,-25.2584877,-0.31405,0.02229,-8.54574017,0.606542106,-3.969599032,9.152282276,0.860862679,1.161625454,13.0472712,2.756242706,1.814325939,2.332628496,13.52825205,14.85170574,-1635.532411,-1635.228345,-1635.5179,8.274061552,-0.394864625,4.334463089,3.939598464,1.790352777,0.558549138,47.1
00008085_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,-131.9564667,-24.27086067,-0.30371,0.02047,-8.264374294,0.557017358,-3.853678468,8.821391652,0.841751411,1.187999197,13.13374122,3.037608582,1.814000461,1.888371386,13.52792658,14.40744863,-4010.639038,-4010.342527,-4010.62852,8.068479425,-0.286209505,4.177344465,3.89113496,1.812267507,0.551794918,40.4
00008086_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-130.2595367,-22.84016991,-0.3198,0.01092,-8.70220572,0.297148488,-4.202528616,8.999354208,0.981250785,1.019107465,12.58000594,2.599777156,1.836606619,1.903691337,13.55053273,14.42276858,-1774.12929,-1773.818654,-1774.126744,8.45284045,-0.069280224,4.261060337,4.191780113,2.061813155,0.485010001,40.5
00008087_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,-132.1070557,-24.22288895,-0.30385,0.02411,-8.26818389,0.656066854,-3.806058518,8.924250744,0.811613314,1.232113844,13.27837729,3.033798986,1.813366577,1.889334496,13.52729269,14.40841174,-1896.634977,-1896.338283,-1896.620536,8.073459112,-0.392959827,4.233209469,3.840249642,1.74188372,0.574091134,40.2
00008088_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,-132.6008911,-24.21743011,-0.29639,0.03274,-8.065186846,0.890901236,-3.587142805,8.956088082,0.718371313,1.39203777,13.80271035,3.23679603,1.808903481,1.905041333,13.5228296,14.42411858,-1536.266198,-1535.976504,-1536.238724,7.882979312,-0.747606004,4.315292658,3.567686654,1.474800097,0.678057997,52.6
00008089_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C2=NN(c3ccccc3)[C]N21,-130.3307495,-13.87222385,-0.29854,0.03565,-8.123691356,0.97008641,-3.576802473,9.093777766,0.703421409,1.421622924,13.89970944,3.17829152,1.810230006,1.921139128,13.52415612,14.44021637,-1437.023671,-1436.73313,-1436.995292,7.906027367,-0.772232321,4.339129844,3.566897523,1.466049462,0.682105226,47.2
00008090_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(C3CCCCC3)[C]N21,-54.92177963,9.407511711,-0.31267,0.03571,-8.508188438,0.971719094,-3.768234672,9.479907532,0.748930962,1.335236557,13.6164796,2.793794438,1.758358758,2.201452818,13.47228487,14.72053006,-1629.901014,-1629.598157,-1629.87292,8.24116297,-0.764477072,4.502820021,3.738342949,1.551828403,0.644401145,46.6
00008091_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccc3)[C]N21,-87.87947083,-81.02526093,-0.30618,0.03382,-8.331586452,0.920289548,-3.705648452,9.251876,0.742110597,1.347508045,13.65671339,2.970396424,1.737774121,2.536083696,13.45170024,15.05516094,-1665.571746,-1665.275898,-1665.543748,8.050438267,-0.761864777,4.406151522,3.644286745,1.507077754,0.663535771,47.9
00008092_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(Cc3ccccn3)[C]N21,-94.72198486,-78.97619629,-0.32821,0.02592,-8.931053594,0.705319488,-4.112867053,9.636373082,0.877699278,1.139342398,12.97421307,2.370929282,1.731308437,1.809706553,13.44523455,14.3287838,-1681.619506,-1681.298476,-1681.60142,8.735675742,-0.49214538,4.613910561,4.121765181,1.841057383,0.543166123,38.2
00008093_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-52.52873611,-128.7627411,-0.32548,0.00942,-8.856766472,0.256331388,-4.300217542,9.11309786,1.014576557,0.985632866,12.47025477,2.445216404,1.727542783,1.785058282,13.4414689,14.30413553,-3005.080456,-3004.760517,-3005.076727,8.705988105,-0.101471311,4.403729708,4.302258397,2.101562601,0.475836408,41.6
00008094_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-49.07458878,-139.5647125,-0.32141,0.01655,-8.746016074,0.45034867,-4.147833702,9.196364744,0.935398111,1.069063523,12.7437939,2.555966802,1.716392254,1.763561693,13.43031837,14.28263894,-2122.48114,-2122.137583,-2122.468617,9.34866695,-0.340768362,4.844717656,4.503949294,2.09357497,0.47765187,41.3
00008095_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3c(F)cccc3F)[C]N21,-53.37493515,-132.4254761,-0.30652,0.0273,-8.340838328,0.74287122,-3.798983554,9.083709548,0.794404311,1.258804851,13.36588751,2.961144548,1.710571708,2.228988908,13.42449782,14.74806615,-1824.74656,-1824.450107,-1824.724134,8.066901164,-0.610242856,4.33857201,3.728329154,1.601960074,0.624235283,51.4
00008096_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-72.71138,-110.5039978,-0.32634,0.00165,-8.880168276,0.04489881,-4.417634733,8.925067086,1.093296916,0.914664613,12.23757538,2.4218146,1.773575001,1.983371055,13.48750112,14.5024483,-2300.464802,-2300.148448,-2300.470485,8.608435236,0.154642386,4.226896425,4.381538811,2.27091942,0.440350279,49.5
00008097_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-52.99926758,-128.3784943,-0.32268,0.00487,-8.780574552,0.132519518,-4.324027517,8.91309407,1.048862147,0.953414138,12.36462114,2.521408324,1.723102993,1.78173287,13.43702911,14.30081012,-2545.481334,-2545.16473,-2545.484797,8.615238086,0.094233078,4.260502504,4.354735582,2.225526446,0.449331888,52.8
00008098_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-53.33520889,-133.9215698,-0.31259,0.01895,-8.506011526,0.51565603,-3.995177748,9.021667556,0.884617236,1.130432417,12.94500044,2.79597135,1.718277346,1.80099859,13.43220346,14.32007584,-1924.006925,-1923.699885,-1923.99395,8.354988256,-0.353067915,4.354028085,4.000960171,1.838261257,0.543992317,51.2
00008099_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3cc(F)cc(F)c3)[C]N21,-53.47570419,-132.5087128,-0.31339,0.01062,-8.527780646,0.288985068,-4.119397789,8.816765714,0.962339178,1.039134665,12.64566793,2.77420223,1.716784015,2.069604023,13.43071013,14.58868127,-1824.759751,-1824.457098,-1824.75538,8.235611844,-0.118941029,4.177276437,4.058335407,1.971390513,0.507256169,53.8
00008100_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Br)cc3)[C]N21,-74.49731445,-131.4791565,-0.30458,0.01793,-8.288048212,0.487900402,-3.900073905,8.775948614,0.86660583,1.153927155,13.02203124,3.013934664,1.716844853,1.807687224,13.43077097,14.32676447,-4199.874037,-4199.575783,-4199.864482,8.115908896,-0.260004927,4.187956911,3.927951984,1.842044596,0.542875022,47.4
00008101_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-71.45978546,-114.1189728,-0.31564,0.01456,-8.589006296,0.396197984,-4.096404156,8.98520428,0.933786617,1.070908473,12.74984283,2.71297658,1.742485564,2.210967364,13.45641168,14.73004461,-1963.360302,-1963.055573,-1963.351959,8.292102711,-0.22702471,4.25956371,4.032539,1.908807086,0.52388741,50.8
00008102_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(Cl)cc3)[C]N21,-57.07670593,-131.1433411,-0.3,0.02411,-8.16342,0.656066854,-3.753676573,8.819486854,0.798804287,1.251871098,13.34315422,3.138562876,1.714616476,1.818641652,13.42854259,14.3377189,-2085.86637,-2085.572464,-2085.848276,7.997593728,-0.492363072,4.2449784,3.752615328,1.65868003,0.602889033,50.7
00008103_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccc(F)cc3)[C]N21,-57.0397377,-131.4706421,-0.31347,0.01274,-8.529957558,0.346673236,-4.091642161,8.876630794,0.943011823,1.060432092,12.71549454,2.772025318,1.724261321,1.799451649,13.43818744,14.3185289,-1725.515378,-1725.207495,-1725.481189,8.377927466,-0.930330555,4.65412901,3.723798456,1.489717508,0.671268207,42.2
00008104_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](Cl)C2=NN(c3ccccc3)[C]N21,-75.5335083,-131.2250519,-0.30096,0.02535,-8.189542944,0.68980899,-3.749866977,8.879351934,0.791809045,1.262930762,13.37941488,3.112439932,1.712466086,1.849094321,13.4263922,14.36817157,-1626.254216,-1625.959998,-1626.234481,8.006083685,-0.537016979,4.271550332,3.734533353,1.632514928,0.612551826,35.7
00008105_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(C3CCCCC3)[C]N21,-55.12361145,18.2361412,-0.32445,0.03801,-8.82873873,1.034305314,-3.897216708,9.863044044,0.769959964,1.298768828,13.49691502,2.473244146,1.76005954,2.299353747,13.47398566,14.81843099,-1269.546016,-1269.231806,-1269.515029,8.550093994,-0.843199652,4.696646823,3.853447171,1.580814532,0.632585278,44.2
00008106_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(Cc3ccccc3)[C]N21,-93.33824158,-73.41210938,-0.30333,0.03611,-8.254033962,0.982603654,-3.635715154,9.236637616,0.715543103,1.397539849,13.82074969,3.047948914,1.739448389,2.41701606,13.4533745,14.93609331,-1305.214608,-1304.920603,-1305.183727,8.000287657,-0.840315243,4.42030145,3.579986207,1.44970896,0.689793626,47.8
00008107_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(Cc3ccccn3)[C]N21,-94.72099304,-78.94078827,-0.32831,0.0291,-8.933774734,0.79185174,-4.070961497,9.725626474,0.852013367,1.173690507,13.08682817,2.368208142,1.731282596,1.803088722,13.44520871,14.32216597,-1321.262343,-1320.940693,-1321.235522,8.75254681,-0.729836959,4.741191885,4.011354925,1.696932831,0.589298516,38.1
00008108_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-72.5019989,-130.3449249,-0.32981,0.00954,-8.974591834,0.259596756,-4.357497539,9.23418859,1.028124161,0.97264517,12.42767278,2.327391042,1.719304212,1.780253615,13.43323033,14.29933086,-2644.724247,-2644.399587,-2644.697391,8.834453124,-0.730789358,4.782621241,4.051831883,1.716353938,0.582630411,35.8
00008109_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-80.69746399,-135.2232819,-0.32576,0.0172,-8.864385664,0.46803608,-4.198174792,9.332421744,0.944271062,1.059017945,12.71085806,2.437597212,1.715786778,1.778575498,13.42971289,14.29765274,-1762.132092,-1761.804416,-1762.103052,8.916522706,-0.790219056,4.853370881,4.063151825,1.700797565,0.587959449,45.7
00008110_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3c(F)cccc3F)[C]N21,-52.45568085,-134.3639069,-0.32268,0.02404,-8.780574552,0.654162056,-4.063206248,9.434736608,0.87493937,1.142936338,12.9859963,2.521408324,1.719006206,1.796486165,13.43293232,14.31556341,-1464.40203,-1464.085396,-1464.36405,8.616054428,-1.033488972,4.8247717,3.791282728,1.489585997,0.671327471,39.1
00008111_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-72.81222534,-110.3312454,-0.32606,0.00244,-8.872549084,0.066395816,-4.403076634,8.9389449,1.084416789,0.922154665,12.26213256,2.429433792,1.773783114,1.837512633,13.48770923,14.35658988,-1940.107327,-1939.780575,-1940.11199,8.891379373,0.126886758,4.382246307,4.509133066,2.319846898,0.43106293,49.3
00008112_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-56.14452362,-131.6554718,-0.32772,0.00488,-8.917720008,0.132791632,-4.392464188,9.05051164,1.065892317,0.938181075,12.3146774,2.384262868,1.725610603,1.80811708,13.43953672,14.32719433,-2185.124054,-2184.79438,-2185.128174,8.970891084,0.112110968,4.429390058,4.541501026,2.328224801,0.429511789,41.2
00008113_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-78.71562195,-134.2398987,-0.3259,0.00543,-8.86819526,0.147757902,-4.360218679,9.015953162,1.054325959,0.948473279,12.34842184,2.433787616,1.722055226,1.789364659,13.43598134,14.30844191,-1563.655721,-1563.334614,-1563.629291,8.73777102,-0.719197302,4.728484161,4.009286859,1.699739342,0.588325501,37.9
00008114_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3cc(F)cc(F)c3)[C]N21,-53.10476303,-133.9924011,-0.32112,0.01536,-8.738124768,0.417967104,-4.160078832,9.156091872,0.945067837,1.0581251,12.70793074,2.563858108,1.72047054,2.065628628,13.43439666,14.58470587,-1464.410747,-1464.098736,-1464.401842,8.490256125,-0.242317517,4.366286821,4.123969304,1.947549888,0.513465666,47.3
00008115_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(Br)cc3)[C]N21,-55.30157471,-132.1973572,-0.30828,0.0147,-8.388730392,0.40000758,-3.994361406,8.788737972,0.90769136,1.101696066,12.85078428,2.913252484,1.71884101,1.802867805,13.43276712,14.32194505,-3839.517367,-3839.214412,-3839.511018,8.243829687,-0.172765179,4.208297433,4.035532254,1.934929842,0.516814604,52.3
00008116_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-71.0244751,-113.8565063,-0.31565,0.01591,-8.58927841,0.432933374,-4.078172518,9.022211784,0.921697001,1.08495525,12.79589716,2.712704466,1.742672767,2.175931858,13.45659888,14.6950091,-1603.002827,-1602.697542,-1602.992944,8.307232249,-0.268930266,4.288081258,4.019150991,1.883543445,0.53091422,50.6
00008117_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(Cl)cc3)[C]N21,-56.69878769,-131.6279449,-0.30046,0.02623,-8.175937244,0.713755022,-3.731091111,8.889692266,0.782987783,1.277159135,13.42606461,3.126045632,1.714742848,1.817627815,13.42866896,14.33670506,-1725.508917,-1725.214051,-1725.48852,8.023716672,-0.555030926,4.289373799,3.734342873,1.625565566,0.615170511,50.5
00008118_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccc(F)cc3)[C]N21,-77.00756073,-132.5674896,-0.30154,0.02589,-8.205325556,0.704503146,-3.750411205,8.909828702,0.789329665,1.26689778,13.39242131,3.09665732,1.712441721,1.823006945,13.42636784,14.34208419,-1365.151911,-1364.855444,-1365.131031,8.067282124,-0.568174032,4.317728078,3.749554046,1.628073293,0.614222962,35.8
00008119_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](F)C2=NN(c3ccccc3)[C]N21,-76.34729767,-131.6895752,-0.30167,0.02773,-8.208863038,0.754572122,-3.727145458,8.96343516,0.774904544,1.290481529,13.46974395,3.093119838,1.711788444,1.849210696,13.42571456,14.36828794,-1265.896647,-1265.601184,-1265.87377,8.039961878,-0.622515198,4.331238538,3.70872334,1.58784014,0.629786321,35.9
00008120_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(C3CCCCC3)[C]N21,-96.16607666,11.45820045,-0.29464,0.03955,-8.017566896,1.07621087,-3.470678013,9.093777766,0.662299331,1.509891302,14.18910972,3.28441598,1.829562103,2.874504299,13.54348822,15.39358155,-1401.348079,-1401.065125,-1401.314885,7.699574476,-0.903255212,4.301414844,3.398159632,1.342289608,0.744995711,45.3
00008121_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccc3)[C]N21,-131.7099915,-14.02402115,-0.32082,0.04334,-8.729961348,1.179342076,-3.775309636,9.909303424,0.719170775,1.390490318,13.79763682,2.572021528,1.808931928,2.373874759,13.52285804,14.89295201,-1437.023885,-1436.711933,-1436.988166,8.488650653,-0.971963997,4.730307325,3.758343328,1.493047238,0.669771173,34.5
00008122_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(Cc3ccccn3)[C]N21,-123.1767273,-35.0144043,-0.30172,0.03753,-8.210223608,1.021243842,-3.594489883,9.23146745,0.699799766,1.428980187,13.92383126,3.091759268,1.803570472,2.616974414,13.51749659,15.13605166,-1453.053665,-1452.763552,-1453.022675,7.894380888,-0.843281286,4.368831087,3.525549801,1.422520252,0.702977689,46.3
00008123_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-122.8931198,-38.47098541,-0.31167,0.01699,-8.480977038,0.462321686,-4.009327676,8.943298724,0.898701302,1.112716759,12.88691717,2.821005838,1.792937137,1.876059294,13.50686325,14.39513654,-2776.522544,-2776.202028,-2776.515788,8.721689082,-0.183840218,4.45276465,4.268924432,2.04633719,0.488678017,46.3
00008124_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-130.0961151,-41.95553207,-0.3275,0.01614,-8.9117335,0.439191996,-4.236270752,9.350925496,0.95958362,1.042118663,12.65545139,2.390249376,1.795461932,1.899885617,13.50938805,14.41896286,-1893.938637,-1893.612059,-1893.927457,8.886644589,-0.304223452,4.595434021,4.291210569,2.003563544,0.499110699,35.7
00008125_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3c(F)cccc3F)[C]N21,-129.6450653,-38.02199173,-0.30865,0.03392,-8.39879861,0.923010688,-3.737893961,9.321809298,0.749417351,1.334369959,13.61363833,2.903184266,1.790540224,2.545818125,13.50446634,15.06489537,-1596.203352,-1595.906875,-1596.168084,8.067554238,-0.959691655,4.513622947,3.553931291,1.399145185,0.714722111,46.3
00008126_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-135.5142365,-38.07849121,-0.31519,0.01425,-8.576761166,0.38776245,-4.094499358,8.964523616,0.935070602,1.069437963,12.74502155,2.72522171,1.838861825,2.215674812,13.55278794,14.73475206,-2071.907854,-2071.606121,-2071.901209,8.210577356,-0.180819753,4.195698555,4.014878802,1.92092587,0.520582296,53.7
00008127_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-122.9017258,-37.60137177,-0.30824,0.02461,-8.387641936,0.669672554,-3.858984691,9.05731449,0.822084894,1.216419384,13.2269208,2.91434094,1.793383133,1.908010765,13.50730925,14.42708801,-2316.920725,-2316.619767,-2316.897769,8.189488521,-0.624664898,4.40707671,3.782411811,1.623143872,0.616088332,52.6
00008128_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-123.4445038,-37.75343704,-0.30652,0.02744,-8.340838328,0.746680816,-3.797078756,9.087519144,0.793275197,1.260596579,13.37176194,2.961144548,1.792542216,2.133071293,13.50646833,14.65214854,-1695.451156,-1695.15276,-1695.429068,8.119772914,-0.601045403,4.360409159,3.759363756,1.620583681,0.617061625,51.9
00008130_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Br)cc3)[C]N21,-123.4918823,-36.16177368,-0.30478,0.02097,-8.293490492,0.570623058,-3.861433717,8.86411355,0.841069458,1.188962447,13.13689937,3.008492384,1.793395489,1.869343071,13.5073216,14.38842032,-3971.319733,-3971.02215,-3971.309445,8.097650046,-0.279950883,4.188800465,3.908849582,1.823804354,0.548304426,40.4
00008131_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-135.7436066,-35.60814285,-0.30839,0.02181,-8.391723646,0.593480634,-3.899121506,8.98520428,0.846010177,1.182018878,13.11413391,2.91025923,1.812976398,2.270360133,13.52690251,14.78943738,-1734.804432,-1734.508415,-1734.790166,8.055036994,-0.388197832,4.221617413,3.833419581,1.740459194,0.574561014,51.6
00008132_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(Cl)cc3)[C]N21,-127.5168686,-33.88776779,-0.30559,0.02008,-8.315531726,0.546404912,-3.884563407,8.861936638,0.851384606,1.174557295,13.08967006,2.98645115,1.793950614,1.869800555,13.50787673,14.3888778,-1857.3194,-1857.021011,-1857.309433,8.119582435,-0.271216024,4.195399229,3.924183205,1.835250114,0.544884859,37.2
00008133_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccc(F)cc3)[C]N21,-122.7740936,-36.80566406,-0.30063,0.03246,-8.180563182,0.883282044,-3.648640569,9.063845226,0.734378052,1.361696469,13.70323213,3.121419694,1.790849979,1.881711314,13.50477609,14.40078856,-1496.957627,-1496.663484,-1496.931617,8.00404283,-0.707768514,4.355905672,3.648137158,1.527685139,0.654585146,47
00008134_LB-C,OC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](c2ccccc2)C2=NN(c3ccccc3)[C]N21,-122.7404709,-36.14292908,-0.29418,0.03623,-8.005049652,0.985869022,-3.509590315,8.990918674,0.684981403,1.459893649,14.02518539,3.296933224,1.787794696,1.910332971,13.50172081,14.42941022,-1397.699086,-1397.412966,-1397.664505,7.785725768,-0.940997423,4.363361596,3.422364172,1.342150573,0.745072886,50.8
00008135_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1CCC2=CS[C]N21,-18.42750168,-13.83693981,-0.31445,0.03708,-8.55662473,1.008998712,-3.773813009,9.565623442,0.74441905,1.343329406,13.64301314,2.745358146,1.624446291,2.108939929,13.33837241,14.62801717,-1262.409499,-1262.102296,-1262.377674,8.359423714,-0.866002805,4.61271326,3.746710455,1.521646636,0.657182802,37.1
00008136_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(C3CCCCC3)[C]N21,-44.29719543,16.62956238,-0.31912,0.03736,-8.683701968,1.016617904,-3.833542032,9.700319872,0.757503088,1.320126632,13.56693958,2.618280908,1.746029638,1.810529666,13.45995575,14.32960691,-1206.188013,-1205.873391,-1206.15421,8.561305091,-0.919826954,4.740566022,3.820739068,1.539694517,0.649479484,40.1
00008137_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(Cc3ccccc3)[C]N21,-57.90531921,-125.5523682,-0.31503,0.03643,-8.572407342,0.991311302,-3.79054802,9.563718644,0.751185539,1.331229034,13.60334037,2.729575534,1.719715146,2.346176473,13.43364126,14.86525372,-1241.862414,-1241.556635,-1241.830582,8.320674681,-0.866193285,4.593433983,3.727240698,1.51219363,0.661290975,46.5
00008138_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(Cc3ccccn3)[C]N21,-62.38266754,-135.3665466,-0.32779,0.03204,-8.919624806,0.871853256,-4.023885775,9.791478062,0.826823929,1.209447338,13.20406196,2.38235807,1.718924345,1.769846668,13.43285046,14.28892391,-1257.90401,-1257.580417,-1257.868685,8.80541856,-0.961242705,4.883330633,3.922087928,1.575028896,0.634908986,33.8
00008139_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-15.38174915,-125.2101059,-0.30928,0.02066,-8.415941792,0.562187524,-3.926877134,8.978129316,0.858773776,1.164451021,13.05653522,2.886041084,1.702573939,1.792478971,13.41650005,14.31155622,-2581.360824,-2581.043765,-2581.334989,8.627619273,-0.703006519,4.665312896,3.962306377,1.682617241,0.594312227,50.3
00008141_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3c(F)cccc3F)[C]N21,-14.20538998,-127.729866,-0.326,0.02719,-8.8709164,0.739877966,-4.065519217,9.610794366,0.859889717,1.162939828,13.05158056,2.431066476,1.699566061,1.756656969,13.41349218,14.27573421,-1401.047633,-1400.724519,-1401.024068,8.7923843,-0.641236641,4.71681047,4.075573829,1.760755721,0.567937953,36.5
00008142_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-71.22890472,-111.3727951,-0.32721,0.0028,-8.903842194,0.07619192,-4.413825137,8.980034114,1.084731533,0.921887093,12.26125529,2.398140682,1.761069321,1.810981957,13.47499544,14.3300592,-1876.755779,-1876.436919,-1876.761202,8.676627004,0.147567422,4.264529791,4.412097213,2.282385488,0.438138082,40
00008143_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-13.30205441,-128.0771942,-0.31648,0.01283,-8.611863872,0.349122262,-4.131370805,8.960986134,0.952363081,1.050019703,12.68135606,2.690119004,1.707066201,1.79622291,13.42099232,14.31530016,-2121.770049,-2121.461938,-2121.739734,8.384131665,-0.824913591,4.604522628,3.779609037,1.551240555,0.644645343,38.5
00008144_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-14.67178726,-126.8400574,-0.30232,0.02468,-8.226550448,0.671577352,-3.777486548,8.8981278,0.801820616,1.247161747,13.32771396,3.075432428,1.698829593,1.804285841,13.41275571,14.32336309,-1500.294051,-1499.996436,-1500.273579,8.098520811,-0.557071781,4.327796296,3.770724515,1.642679368,0.608761527,52.2
00008145_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3cc(F)cc(F)c3)[C]N21,-13.87693977,-127.9448471,-0.31587,0.01641,-8.595264918,0.446539074,-4.074362922,9.041803992,0.917982365,1.089345546,12.81029136,2.706717958,1.705772339,1.796286503,13.41969845,14.31536375,-1401.059393,-1400.749399,-1401.028599,8.435370732,-0.837947852,4.636659292,3.79871144,1.556099737,0.64263233,38.2
00008146_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(Br)cc3)[C]N21,-11.63407135,-126.2684479,-0.291,0.02714,-7.9185174,0.738517396,-3.590000002,8.657034796,0.744371504,1.34341521,13.64329446,3.383465476,1.694863295,1.811884454,13.40878941,14.3309617,-3776.156744,-3775.871738,-3776.131316,7.755412268,-0.691931479,4.223671874,3.531740395,1.476581348,0.677240033,51.8
00008147_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-54.89656448,-135.852417,-0.30694,0.0217,-8.352267116,0.59048738,-3.880889868,8.942754496,0.842095474,1.187513805,13.13214979,2.94971576,1.72464299,1.82889198,13.4385691,14.34796923,-1539.647287,-1539.347759,-1539.63215,8.150576219,-0.411898962,4.281237591,3.869338629,1.748534286,0.571907573,36.4
00008148_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(Cl)cc3)[C]N21,-11.67212391,-126.2738495,-0.29053,0.02755,-7.905728042,0.74967407,-3.578026986,8.655402112,0.739554151,1.35216603,13.67198525,3.396254834,1.696667864,1.813649577,13.41059398,14.33272682,-1662.15323,-1661.86831,-1662.130485,7.753072088,-0.618923293,4.18599769,3.567074397,1.519831197,0.657967807,51.8
00008149_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccc(F)cc3)[C]N21,-11.23875141,-126.2638779,-0.29812,0.02792,-8.112262568,0.759742288,-3.67626014,8.872004856,0.761659221,1.312923119,13.54332185,3.189720308,1.697129394,1.803466333,13.41105551,14.32254358,-1301.802409,-1301.508947,-1301.779356,7.985511867,-0.627304404,4.306408135,3.679103731,1.571588646,0.636298819,49.5
00008150_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COC2=NN(c3ccccc3)[C]N21,-10.94362831,-126.0615463,-0.29774,0.02971,-8.101922236,0.808450694,-3.646735771,8.91037293,0.746247205,1.34003852,13.63222351,3.20006064,1.696277679,1.827384826,13.41020379,14.34646207,-1202.5473,-1202.255145,-1202.522361,7.949946567,-0.678625105,4.314285836,3.635660731,1.531890729,0.652788075,49.5
00008151_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(C3CCCCC3)[C]N21,-54.90246964,16.60402298,-0.29712,0.03393,-8.085051168,0.923282802,-3.580884183,9.00833397,0.711714928,1.405056941,13.84539554,3.216931708,1.768095177,3.080359951,13.48202129,15.5994372,-1245.496016,-1245.208557,-1245.466251,7.822161833,-0.809947321,4.316054577,3.506107256,1.424076998,0.702209221,37.3
00008152_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(Cc3ccccc3)[C]N21,-83.21931458,-80.98301697,-0.30246,0.03892,-8.230360044,1.059067688,-3.585646178,9.289427732,0.692015638,1.44505405,13.97653168,3.071622832,1.745638391,2.43913873,13.45956451,14.95821598,-1281.174198,-1280.882168,-1281.14002,7.946545142,-0.930031229,4.438288186,3.508256956,1.386555622,0.721211601,45.7
00008153_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(Cc3ccccn3)[C]N21,-94.64665222,-79.41971588,-0.30918,0.03409,-8.413220652,0.927636626,-3.742792013,9.340857278,0.749850449,1.333599254,13.61111147,2.888762224,1.735849764,2.262238239,13.44977588,14.78131548,-1297.220443,-1296.921184,-1297.190056,8.143256353,-0.826872812,4.485064582,3.65819177,1.491881196,0.670294661,48.1
00008154_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3c(Cl)cc(Cl)cc3Cl)[C]N21,-55.60947037,-128.7324066,-0.32314,0.00988,-8.793091796,0.268848632,-4.262121582,9.061940428,1.002306323,0.997698984,12.50981523,2.50889108,1.731465417,1.799914925,13.44539153,14.31899217,-2620.690033,-2620.372445,-2620.653288,8.642014103,-0.999882893,4.820948498,3.821065605,1.514281097,0.660379372,44.1
00008155_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3c(F)c(F)c(F)c(F)c3F)[C]N21,-49.63887787,-139.5842743,-0.3181,0.01768,-8.65594634,0.481097552,-4.087424394,9.137043892,0.914247451,1.093795776,12.82488207,2.646036536,1.725898681,1.869926287,13.4398248,14.38900353,-1738.093673,-1737.783191,-1738.079443,8.448649895,-0.387218222,4.417934058,4.030715836,1.838718045,0.543857174,47.1
00008156_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3c(F)cccc3F)[C]N21,-56.1794014,-136.2695007,-0.30703,0.03093,-8.354716142,0.841648602,-3.75653377,9.196364744,0.767235009,1.303381609,13.51203867,2.947266734,1.721225903,2.324670244,13.43515202,14.84374749,-1440.362671,-1440.066469,-1440.335393,8.060071103,-0.742272569,4.401171836,3.658899267,1.520906743,0.657502509,57.2
00008157_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C]N21,-73.12801361,-110.96978,-0.32204,0.00509,-8.763159256,0.138506026,-4.312326615,8.901665282,1.044532694,0.957365917,12.3775776,2.53882362,1.779852745,1.847399399,13.49377886,14.36647665,-1916.070912,-1915.746725,-1916.073118,8.821582132,0.060028348,4.380776892,4.44080524,2.250828069,0.444280936,51.2
00008158_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3cc(Cl)cc(Cl)c3)[C]N21,-56.38829422,-128.2448578,-0.31533,0.01234,-8.580570762,0.335788676,-4.122391043,8.916359438,0.952973466,1.04934716,12.67915103,2.721412114,1.729886434,1.838809039,13.44381255,14.35788628,-2161.089573,-2160.783837,-2161.086256,8.31950459,-0.090260214,4.204882402,4.114622188,2.013149731,0.496734041,59.9
00008159_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3cc(F)c(F)c(F)c3)[C]N21,-56.2650795,-136.0656891,-0.32452,0.01165,-8.830643528,0.31701281,-4.256815359,9.147656338,0.99044369,1.009648514,12.54899344,2.471339348,1.733009052,1.794417144,13.44693517,14.31349439,-1539.620813,-1539.301052,-1539.617066,8.701144475,-0.101961116,4.401552796,4.29959168,2.099996237,0.47619133,44.8
00008160_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3cc(F)cc(F)c3)[C]N21,-56.59193039,-136.0431213,-0.32631,0.01228,-8.879351934,0.334155992,-4.272597971,9.213507926,0.990670088,1.009417779,12.54823695,2.422630942,1.73151748,1.802236022,13.44544359,14.32131327,-1440.37996,-1440.059209,-1440.375381,8.728083761,-0.124601001,4.426342381,4.30174138,2.090323941,0.47839475,44.9
00008161_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(Br)cc3)[C]N21,-64.48561096,-136.1979065,-0.30339,0.0242,-8.255666646,0.65851588,-3.798575383,8.914182526,0.809338091,1.23557758,13.28973363,3.04631623,1.723922886,1.816628153,13.437849,14.3357054,-3815.479077,-3815.181779,-3815.463626,8.089894797,-0.420443341,4.255169069,3.834725728,1.727912707,0.57873294,59.4
00008162_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(C(F)(F)F)cc3)[C]N21,-71.52171326,-117.4730606,-0.32323,0.00665,-8.795540822,0.18095581,-4.307292506,8.976496632,1.033408104,0.967671916,12.41136727,2.506442054,1.754372827,1.822526308,13.46829894,14.34160355,-1578.974272,-1578.654524,-1578.97518,8.700790727,0.024707951,4.338041388,4.362749339,2.193799009,0.455830272,40.7
00008163_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(Cl)cc3)[C]N21,-56.74567032,-127.8962326,-0.30754,0.02104,-8.368593956,0.572527856,-3.89803305,8.941121812,0.849706669,1.176876723,13.09727463,2.93338892,1.725486779,1.810568418,13.43941289,14.32964566,-1701.479896,-1701.177705,-1701.46687,8.223040177,-0.354455696,4.288747937,3.93429224,1.804565769,0.554149933,58.8
00008164_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccc(F)cc3)[C]N21,-64.57793427,-136.3990326,-0.30398,0.03265,-8.271721372,0.88845221,-3.691634581,9.160173582,0.743881421,1.344300277,13.64619627,3.030261504,1.723109194,1.819711864,13.43703531,14.33878911,-1341.121001,-1340.822331,-1341.095323,8.127228838,-0.698734329,4.412981584,3.714247254,1.5630739,0.639765017,50.2
00008165_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NN(c3ccccc3)[C]N21,-63.84116364,-133.3311462,-0.312,0.02854,-8.4899568,0.776613356,-3.856671722,9.266570156,0.802557825,1.246016137,13.32395791,2.812026076,1.725020641,1.828485094,13.43894676,14.34756234,-1241.872804,-1241.566936,-1241.851579,8.323096495,-0.577561965,4.45032923,3.872767265,1.685080532,0.593443448,43.9
00008166_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1COCC2=NS[C]N21,-17.50238419,-13.7875824,-0.30952,0.02432,-8.422472528,0.661781248,-3.88034564,9.084253776,0.828746238,1.206641978,13.1948642,2.879510348,1.621862017,1.977013399,13.33578813,14.49609065,-1353.652513,-1353.351154,-1353.631679,8.200400293,-0.566922308,4.3836613,3.816738993,1.6615673,0.601841406,50.3
00008167_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](C(F)(F)F)C2=CS[C]N21,-20.08120918,-13.92739201,-0.32153,0.0273,-8.749281442,0.74287122,-4.003205111,9.492152662,0.844152624,1.184619903,13.12266173,2.552701434,1.659625188,1.792579651,13.3735513,14.3116569,-1599.515631,-1599.200731,-1599.493945,8.56886986,-0.59010642,4.57948814,3.98938172,1.737657793,0.575487305,36.9
00008168_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](Cc2ccccc2)C2=CS[C]N21,-55.47435379,-43.94213486,-0.30064,0.03952,-8.180835296,1.075394528,-3.552720384,9.256229824,0.681801466,1.466702625,14.04750957,3.12114758,1.733431896,2.716638398,13.44735801,15.23571564,-1532.772874,-1532.48392,-1532.737176,7.862842876,-0.971392557,4.417117716,3.445725159,1.343978431,0.74405956,42.9
00008169_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](Cl)C2=CS[C]N21,-17.89015007,-14.9202528,-0.30517,0.02768,-8.304102938,0.753211552,-3.775445693,9.05731449,0.786877291,1.270846181,13.4053667,2.997879938,1.619256369,2.527864115,13.33318248,15.04694136,-1722.009503,-1721.715634,-1721.986205,7.996586907,-0.633971197,4.315279052,3.681307855,1.570237679,0.636846265,54.5
00008170_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](F)C2=CS[C]N21,-19.01688957,-13.54615021,-0.30784,0.03444,-8.376757376,0.937160616,-3.71979838,9.313917992,0.742807699,1.346243451,13.65256724,2.9252255,1.619117748,2.623463645,13.33304386,15.14254089,-1361.65573,-1361.358151,-1361.624354,8.097541201,-0.853784886,4.475663043,3.621878157,1.465481344,0.682369656,43.6
00008171_LB-C,OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H](c2ccccc2)C2=CS[C]N21,-53.03726578,-43.968853,-0.29857,0.03594,-8.124507698,0.977977716,-3.573264991,9.102485414,0.701359141,1.425803047,13.91341456,3.177475178,1.711028981,2.701512577,13.4249551,15.22058982,-1493.449963,-1493.163508,-1493.418581,7.794841587,-0.853948155,4.324394871,3.470446716,1.392564829,0.718099423,44.4
00008172_LB-C,OCCC1=C(CCO)N(C2CCCCC2)[C]N1C1CCCCC1,70.64232635,81.86510468,-0.28527,0.08832,-7.762596078,2.403310848,-2.679642615,10.16590693,0.353164976,2.831537862,18.52231369,3.539386798,1.765852958,1.955701756,13.47977907,14.474779,-1003.286394,-1003.011043,-1003.205687,7.492686201,-2.19615046,4.844418331,2.648267871,0.723856017,1.381490209,40.1
00008173_LB-C,OCCC1=C(CCO)N(C2CCCCC2)[C]S1,-67.83309937,148.6717834,-0.29703,0.05975,-8.082602142,1.62588115,-3.228360496,9.708483292,0.536763116,1.863019216,15.34688921,3.219380734,1.602619758,3.155411948,13.31654587,15.67448919,-1111.422231,-1111.1362,-1111.368719,7.783303953,-1.456136437,4.619720195,3.163583758,1.083210863,0.923181289,37.6
00008174_LB-C,OCCC1=C(CCO)N(Cc2ccccc2)[C]N1Cc1ccccc1,-21.59689713,21.87689972,-0.28988,0.04596,-7.888040632,1.250635944,-3.318702344,9.138676576,0.602591916,1.659497869,14.67961587,3.413942244,1.70836495,1.914451486,13.42229107,14.43352873,-1074.635825,-1074.356478,-1074.590571,7.601422956,-1.231424696,4.416423826,3.18499913,1.148465349,0.870727185,29.2
00008175_LB-C,OCCC1=C(CCO)N(Cc2ccccc2)[C]S1,77.72811127,18.29086876,-0.30808,0.03895,-8.383288112,1.05988403,-3.661702041,9.443172142,0.709934206,1.408581234,13.85695042,2.918694764,1.574797408,2.918337009,13.28872352,15.43741426,-1147.103228,-1146.805078,-1147.066443,8.11307891,-1.000971349,4.557025129,3.55605378,1.387475176,0.720733615,26.9
00008176_LB-C,OCCC1=C(CCO)N(Cc2ccccn2)[C]N1Cc1ccccn1,-6.30961895,16.92677498,-0.29761,0.02513,-8.098384754,0.683822482,-3.707281136,8.782207236,0.782487423,1.277975812,13.4287422,3.203598122,1.693581409,1.866669499,13.40750752,14.38574675,-1106.712706,-1106.425019,-1106.687153,7.828366032,-0.695332904,4.261849468,3.566516564,1.492314604,0.670099989,29.3
00008177_LB-C,OCCC1=C(CCO)N(Cc2ccccn2)[C]S1,77.51820374,17.85542107,-0.30252,0.02131,-8.231992728,0.579874934,-3.826058897,8.811867662,0.830625654,1.203911768,13.18591282,3.069990148,1.570349127,3.045994234,13.28427524,15.56507148,-1163.140426,-1162.84727,-1163.121129,7.977185178,-0.525098386,4.251141782,3.726043396,1.632902418,0.612406467,26.8
00008178_LB-C,OCCC1=C(CCO)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,-10.28189468,-27.45273399,-0.3076,0.00797,-8.37022664,0.216874858,-4.076675891,8.587101498,0.967688942,1.033389922,12.62683299,2.931756236,1.670225158,1.810603512,13.38415127,14.32968076,-3753.648584,-3753.354973,-3753.650328,7.989566365,0.047456682,3.971054842,4.018511524,2.033267672,0.491819161,36.6
00008179_LB-C,OCCC1=C(CCO)N(c2c(Cl)cc(Cl)cc2Cl)[C]S1,83.33533478,-23.77812195,-0.31871,0.00712,-8.672545294,0.193745168,-4.239400063,8.866290462,1.013530572,0.98665006,12.47358978,2.629437582,1.559907539,2.638213643,13.27383365,15.15729089,-2486.607248,-2486.301067,-2486.608797,8.331613663,0.042150459,4.144731602,4.186882061,2.114730587,0.472873474,30.5
00008180_LB-C,OCCC1=C(CCO)N(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,-6.515844345,-82.29251862,-0.31617,0.02306,-8.603428338,0.627494884,-3.987966727,9.230923222,0.861445721,1.160839245,13.0446935,2.698554538,1.660935374,1.776658225,13.37486149,14.29573547,-1988.469259,-1988.164365,-1988.447299,8.296592592,-0.597562344,4.447077468,3.849515124,1.66612419,0.600195355,34.4
00008181_LB-C,OCCC1=C(CCO)N(c2c(F)c(F)c(F)c(F)c2F)[C]S1,85.04904175,-26.17337418,-0.3174,0.01566,-8.63689836,0.426130524,-4.105383918,9.063028884,0.929831369,1.075463824,12.76477819,2.665084516,1.548009023,2.677325867,13.26193514,15.19640311,-1604.015328,-1603.708255,-1604.002622,8.355886232,-0.345748048,4.35081714,4.005069092,1.843398368,0.54247634,29
00008182_LB-C,OCCC1=C(CCO)N(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,-12.40298939,-31.82355309,-0.30365,0.03031,-8.26274161,0.824777534,-3.718982038,9.087519144,0.760979272,1.314096241,13.5471681,3.039241266,1.656483215,1.814784631,13.37040933,14.33386188,-1393.00459,-1392.711707,-1392.974116,7.969756466,-0.829240204,4.399498335,3.570258131,1.448658705,0.690293715,33.5
00008183_LB-C,OCCC1=C(CCO)N(c2c(F)cccc2F)[C]S1,83.50247192,-25.78246498,-0.30776,0.02858,-8.374580464,0.777701812,-3.798439326,9.152282276,0.788226416,1.268671006,13.39823508,2.927402412,1.542029602,2.909593,13.25595572,15.42867025,-1306.284847,-1305.987504,-1306.259186,8.09111931,-0.698271735,4.394695523,3.696423787,1.55455011,0.643272927,29.5
00008184_LB-C,OCCC1=C(CCO)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,155.2398529,-8.021884918,-0.32787,-0.00703,-8.921801718,-0.191296142,-4.55654893,8.730505576,1.189057035,0.841002551,11.99606395,2.380181158,1.779976372,1.833025481,13.49390249,14.35210273,-2344.408561,-2344.092803,-2344.419169,8.592217241,0.288658531,4.151779355,4.440437886,2.374582912,0.421126588,35
00008185_LB-C,OCCC1=C(CCO)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]S1,81.6973114,-27.63838005,-0.32101,-0.00928,-8.735131514,-0.252521792,-4.493826653,8.482609722,1.190345816,0.840092002,11.99307859,2.566851362,1.63566709,1.726263165,13.3495932,14.24534041,-1781.987793,-1781.666086,-1782.002591,8.75409786,0.402674297,4.175711781,4.578386078,2.509945631,0.398415005,29.4
00008186_LB-C,OCCC1=C(CCO)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,-11.05699444,-27.34555435,-0.31118,0.01707,-8.467643452,0.464498598,-4.001572427,8.93214205,0.896346128,1.115640452,12.89650291,2.834339424,1.66947591,2.848021759,13.38340202,15.367099,-2834.4377,-2834.137502,-2834.429501,8.168807857,-0.223106269,4.195957063,3.972850794,1.880803735,0.531687587,33.7
00008187_LB-C,OCCC1=C(CCO)N(c2cc(Cl)cc(Cl)c2)[C]S1,82.74732971,-24.1924839,-0.31234,0.0169,-8.499208676,0.45987266,-4.019668008,8.959081336,0.901751546,1.108952909,12.87457686,2.8027742,1.552632157,2.733101649,13.26655827,15.25217889,-2026.998863,-2026.698051,-2026.98919,8.185515657,-0.263215872,4.224365764,3.961149892,1.857167365,0.538454433,28.6
00008188_LB-C,OCCC1=C(CCO)N(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,-12.46314716,-31.40317726,-0.31163,0.02478,-8.479888582,0.674298492,-3.902795045,9.154187074,0.831958591,1.2019829,13.17958875,2.822094294,1.663690112,2.856513213,13.37761623,15.37559046,-1591.496083,-1591.194161,-1591.476866,8.215720311,-0.522921474,4.369320892,3.846399419,1.693030662,0.590656757,33.6
00008189_LB-C,OCCC1=C(CCO)N(c2cc(F)c(F)c(F)c2)[C]S1,82.97718811,-25.6903553,-0.31865,0.01713,-8.67091261,0.466131282,-4.102390664,9.137043892,0.920954816,1.0858296,12.79876384,2.631070266,1.550152582,2.544628799,13.2640787,15.06370605,-1405.525529,-1405.216606,-1405.512431,8.406227322,-0.356414917,4.38132112,4.024906203,1.848742593,0.540908185,28.9
00008190_LB-C,OCCC1=C(CCO)N(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,-12.5416317,-30.92192459,-0.31693,0.02172,-8.624109002,0.591031608,-4.016538697,9.21514061,0.875330274,1.142425928,12.98432285,2.677873874,1.663657349,1.769767718,13.37758346,14.28884496,-1393.014605,-1392.708165,-1392.998033,8.338661416,-0.450947321,4.394804368,3.943857048,1.769590533,0.565102481,33.7
00008191_LB-C,OCCC1=C(CCO)N(c2cc(F)cc(F)c2)[C]S1,82.78471375,-25.49505234,-0.31171,0.0226,-8.482065494,0.61497764,-3.933543927,9.097043134,0.850428408,1.175877934,13.09399996,2.819917382,1.54397283,1.697122871,13.25789894,14.21620012,-1306.287855,-1305.971761,-1306.269555,8.601360272,-0.49796862,4.549664446,4.051695826,1.804115365,0.554288279,28.5
00008192_LB-C,OCCC1=C(CCO)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,-12.96334553,-27.86777878,-0.30645,0.02134,-8.33893353,0.580691276,-3.879121127,8.919624806,0.843509735,1.185522772,13.12562191,2.963049346,1.663504399,1.873292321,13.37743051,14.39236957,-6143.225687,-6142.93192,-6143.21142,7.993811344,-0.388225044,4.191018194,3.80279315,1.725265207,0.579621032,33.6
00008193_LB-C,OCCC1=C(CCO)N(c2ccc(Br)cc2)[C]S1,81.7303009,-24.54388046,-0.31135,0.02402,-8.47226939,0.653617828,-3.909325781,9.125887218,0.837333823,1.194266818,13.1542905,2.829713486,1.548244159,2.683952686,13.26217027,15.20302993,-3681.394518,-3681.093624,-3681.37685,8.187746992,-0.480771015,4.334259003,3.853487988,1.713022879,0.583763365,28.6
00008194_LB-C,OCCC1=C(CCO)N(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,-31.75213814,-23.89723587,-0.30837,0.00894,-8.391179418,0.243269916,-4.073954751,8.634449334,0.961098193,1.040476412,12.65006704,2.910803458,1.721150772,1.862940236,13.43507689,14.38201748,-1670.206973,-1669.911207,-1670.180574,8.048206932,-0.718353749,4.383280341,3.664926592,1.532150111,0.652677562,34
00008195_LB-C,OCCC1=C(CCO)N(c2ccc(C(F)(F)F)cc2)[C]S1,81.85250854,-26.79721069,-0.30436,0.01314,-8.282061704,0.357557796,-3.962251954,8.6396195,0.908572452,1.100627691,12.84728146,3.019921172,1.589992007,1.764443289,13.30391812,14.28352053,-1444.884059,-1444.575972,-1444.861282,8.383478592,-0.619794058,4.501636325,3.881842267,1.673691331,0.597481735,28.6
00008196_LB-C,OCCC1=C(CCO)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,-12.79023743,-27.78839302,-0.30618,0.02177,-8.331586452,0.592392178,-3.869597137,8.92397863,0.838963349,1.191947182,13.14668524,2.970396424,1.666353393,1.744554853,13.38027951,14.2636321,-1915.219291,-1914.904062,-1915.195742,8.577822411,-0.640801259,4.609311835,3.968510576,1.708397778,0.585343772,33.5
00008197_LB-C,OCCC1=C(CCO)N(c2ccc(Cl)cc2)[C]S1,81.81215668,-24.4777317,-0.31102,0.02524,-8.463289628,0.686815736,-3.888236946,9.150105364,0.826131828,1.210460565,13.20738397,2.838693248,1.547914172,2.696704308,13.26184029,15.21578155,-1567.391175,-1567.09044,-1567.371087,8.183420379,-0.546622603,4.365021491,3.818398888,1.670114351,0.598761396,28.6
00008198_LB-C,OCCC1=C(CCO)N(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,-13.16827488,-28.23538208,-0.30257,0.03271,-8.233353298,0.890084894,-3.671634202,9.123438192,0.738805779,1.353535705,13.67647592,3.068629578,1.658591557,1.754440639,13.37251767,14.27351789,-1194.507161,-1194.194393,-1194.474663,8.510855155,-0.884316077,4.697585616,3.813269539,1.547712566,0.646114803,33.5
00008199_LB-C,OCCC1=C(CCO)N(c2ccc(F)cc2)[C]S1,81.81084442,-25.01386642,-0.31008,0.02822,-8.437710912,0.767905708,-3.834902602,9.20561662,0.798777452,1.251913156,13.34329211,2.864271964,1.540621463,2.742401275,13.25454758,15.26147852,-1207.035527,-1206.735265,-1207.009563,8.170549387,-0.70651679,4.438533088,3.732016299,1.568980717,0.637356463,28.4
00008200_LB-C,OCCC1=C(CCO)N(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,-13.78099442,-26.90380287,-0.28629,0.04338,-7.790351706,1.180430532,-3.304960587,8.970782238,0.608796657,1.642584577,14.62416327,3.51163117,1.67144328,2.64808059,13.38536939,15.16715784,-1146.464821,-1146.179128,-1146.421609,7.7741065,-1.175859017,4.474982759,3.299123742,1.216118369,0.822288377,33.2
00008201_LB-C,OCCC1=C(CCO)N(c2ccc(O)cc2)[C]S1,80.91326141,-24.24956703,-0.30082,0.03577,-8.185733348,0.973351778,-3.606190785,9.159085126,0.709929638,1.408590297,13.85698014,3.116249528,1.55139687,2.926184135,13.26532298,15.44526138,-1183.014646,-1182.722787,-1182.982054,7.941891993,-0.886873949,4.414382971,3.527509022,1.409406477,0.709518522,28.2
00008202_LB-C,OCCC1=C(CCO)N(c2ccccc2)[C]N1c1ccccc1,-13.48360729,-27.48950768,-0.29949,0.039,-8.149542186,1.0612446,-3.544148793,9.210786786,0.681863068,1.466570119,14.04707513,3.15244069,1.658119468,1.817648223,13.37204558,14.33672547,-995.997008,-995.70794,-995.958482,7.865944975,-1.048346396,4.457145686,3.408799289,1.303515009,0.767156491,33.2
00008203_LB-C,OCCC1=C(CCO)N(c2ccccc2)[C]S1,81.18958282,-24.64216995,-0.30159,0.03598,-8.206686126,0.979066172,-3.613809977,9.185752298,0.710862982,1.406740855,13.85091649,3.09529675,1.540822055,1.738479061,13.25474817,14.25755631,-1107.779923,-1107.472996,-1107.747894,8.351913368,-0.871553931,4.611733649,3.740179719,1.516668718,0.659339767,28.4
00008204_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1C1CCCCC1,-34.79098129,62.0059166,-0.29855,0.04158,-8.12396347,1.131450012,-3.496256729,9.255413482,0.660360077,1.514325343,14.20364735,3.178019406,1.728804666,1.885006188,13.44273078,14.40408343,-1075.853053,-1075.564401,-1075.816091,7.854625033,-1.005787767,4.4302064,3.424418633,1.323487205,0.75557965,39
00008205_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccc1,-34.77391052,-3.188683271,-0.29679,0.04782,-8.076071406,1.301249148,-3.387411129,9.377320554,0.611824779,1.634454886,14.59750893,3.22591147,1.703150505,1.876486525,13.41707662,14.39556377,-1111.52994,-1111.243447,-1111.485495,7.79587562,-1.209410673,4.502643147,3.293232474,1.204334851,0.830333855,33.6
00008206_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1Cc1ccccn1,-19.23053169,2.215287209,-0.29742,0.02674,-8.093214588,0.727632836,-3.682790876,8.820847424,0.768800773,1.3007271,13.50333549,3.208768288,1.697495505,1.868630821,13.41142162,14.38770807,-1127.569272,-1127.281765,-1127.544697,7.82346798,-0.668720155,4.246094067,3.577373912,1.506985468,0.663576406,29.5
00008207_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(Cl)cc(Cl)cc1Cl,-27.57000732,-29.41727638,-0.30379,0.01515,-8.266551206,0.41225271,-3.927149248,8.678803916,0.888515363,1.125472943,12.92874011,3.03543167,1.684237486,1.835610522,13.3981636,14.35468777,-2451.037689,-2450.746258,-2451.032278,7.930245513,-0.147240885,4.038743199,3.891502314,1.874814703,0.533386045,36.9
00008208_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(F)c(F)c(F)c(F)c1F,-26.50380135,-54.74256134,-0.30872,0.02136,-8.400703408,0.581235504,-3.909733952,8.981938912,0.850930947,1.175183489,13.09172312,2.901279468,1.680786856,2.920686341,13.39471297,15.43976359,-1568.44389,-1568.144329,-1568.426359,8.151474195,-0.477043053,4.314258624,3.837215571,1.70646044,0.586008311,38.6
00008209_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1c(F)cccc1F,-28.577631,-31.27622795,-0.302,0.03011,-8.2178428,0.819335254,-3.699253773,9.037178054,0.757121216,1.320792469,13.56912262,3.084140076,1.678163287,1.847429313,13.3920894,14.36650656,-1270.712626,-1270.421273,-1270.68622,7.928123024,-0.718544228,4.323333626,3.604789398,1.502834124,0.665409432,35.7
00008210_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,-32.8910141,-23.44761467,-0.30686,0.00215,-8.350090204,0.05850451,-4.145792847,8.408594714,1.022025613,0.97844906,12.44670165,2.951892672,1.741898023,1.862102727,13.45582414,14.38117997,-1746.418086,-1746.122663,-1746.422457,8.038873422,0.118941029,3.959966196,4.078907226,2.100710376,0.476029448,37.2
00008211_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(Cl)cc(Cl)c1,-28.47562218,-29.57464981,-0.30718,0.02351,-8.358797852,0.639740014,-3.859528919,8.998537866,0.827687992,1.208184738,13.19992235,2.943185024,1.683283709,1.887073015,13.39720982,14.40615026,-1991.43176,-1991.136683,-1991.416722,8.029458278,-0.409205033,4.219331655,3.810126622,1.720303838,0.581292664,35.7
00008212_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(F)c(F)c(F)c1,-28.46801376,-31.06543922,-0.30458,0.0301,-8.288048212,0.81906314,-3.734492536,9.107111352,0.765689249,1.306012852,13.52066557,3.013934664,1.678901811,1.86047989,13.39282793,14.37955714,-1369.962191,-1369.668668,-1369.937464,7.987171762,-0.672856288,4.330014025,3.657157737,1.544429491,0.647488283,35.4
00008213_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1cc(F)cc(F)c1,-28.61210632,-30.97466469,-0.30615,0.02932,-8.33077011,0.797838248,-3.766465931,9.128608358,0.777022359,1.286964253,13.45821206,2.971212766,1.678494908,1.826406427,13.39242102,14.34548367,-1270.719723,-1270.42372,-1270.695877,8.054656034,-0.648883044,4.351769539,3.702886495,1.575378506,0.634768086,36.6
00008214_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Br)cc1,-30.31860161,-28.67745399,-0.29922,0.03233,-8.142195108,0.879744562,-3.631225273,9.02193967,0.730762866,1.368432971,13.7253187,3.159787768,1.677066057,1.907977928,13.39099217,14.42705517,-3645.821416,-3645.533236,-3645.796888,7.841781252,-0.667441219,4.254611236,3.587170016,1.512216747,0.661280866,38.4
00008215_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(C(F)(F)F)cc1,-32.15912247,-24.396595,-0.31098,0.01527,-8.462201172,0.415518078,-4.023341547,8.87771925,0.911679945,1.096876162,12.83498155,2.839781704,1.7082771,1.864515353,13.42220322,14.3835926,-1409.318642,-1409.019069,-1409.309302,8.151800732,-0.254154476,4.202977604,3.948823128,1.855018699,0.539078124,36.1
00008216_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(Cl)cc1,-30.98857307,-26.96016312,-0.29875,0.03447,-8.12940575,0.937976958,-3.595714396,9.067382708,0.712948953,1.402624965,13.83742196,3.172577126,1.680030222,1.8630547,13.39395634,14.38213195,-1531.819544,-1531.531615,-1531.784156,7.834951191,-0.962957023,4.398954107,3.435997084,1.341918519,0.745201729,31.2
00008217_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(F)cc1,-31.06357956,-26.80848122,-0.29791,0.03844,-8.106548174,1.046006216,-3.530270979,9.15255439,0.680837975,1.468778237,14.05431476,3.195434702,1.678732461,1.866816252,13.39265858,14.3858935,-1171.463599,-1171.176145,-1171.427182,7.822025776,-0.990957554,4.406491665,3.415534111,1.323714437,0.755449946,31
00008218_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccc(O)cc1,-30.60690117,-26.75082207,-0.28948,0.04362,-7.877156072,1.186961268,-3.345097402,9.06411734,0.617251311,1.620085663,14.55039742,3.424826804,1.684986803,1.882279834,13.39891292,14.40135708,-1147.441785,-1147.160664,-1147.402826,7.649695979,-1.060128933,4.354912456,3.294783523,1.246362421,0.802334845,30.8
00008219_LB-C,OCCC1=C2CO[C@H]3Cc4ccccc4[C@H]3N2[C]N1c1ccccc1,-30.76431274,-28.86461258,-0.29384,0.04308,-7.995797776,1.172267112,-3.411765332,9.168064888,0.634820042,1.575249572,14.40339599,3.3061851,1.676020584,1.928921224,13.3899467,14.44799847,-1072.206648,-1071.923285,-1072.166524,7.710703938,-1.091830214,4.401267076,3.309436862,1.244229464,0.803710272,38.5
00008220_LB-C,OCCC1=NN(C2CCCCC2)[C]N1C1CCCCC1,56.56687927,96.95975494,-0.30664,0.07815,-8.344103696,2.12657091,-3.108766393,10.47067461,0.461499801,2.166848173,16.34303514,2.95787918,1.688607411,2.903312059,13.40253353,15.4223893,-865.465088,-865.16442,-865.395215,8.181597215,-1.901342152,5.041469684,3.140127532,0.977929208,1.022568905,28.4
00008221_LB-C,OCCC1=NN(C2CCCCC2)[C]O1,-87.51301575,133.598175,-0.32633,0.0647,-8.879896162,1.76057758,-3.559659291,10.64047374,0.595423408,1.679477137,14.74512071,2.422086714,1.510927434,2.505625644,13.22485355,15.02470289,-650.625354,-650.296794,-650.56256,8.940577584,-1.708712652,5.324645118,3.615932466,1.227778313,0.814479283,22.8
00008222_LB-C,OCCC1=NN(Cc2ccccc2)[C]N1Cc1ccccc1,31.33794403,-15.29393291,-0.31321,0.04314,-8.522882594,1.173899796,-3.674491399,9.69678239,0.696204498,1.436359579,13.94802563,2.779100282,1.640241977,2.721034586,13.35416809,15.24011183,-936.811215,-936.504658,-936.770289,8.34184515,-1.113653756,4.727749453,3.614095697,1.381385354,0.723910962,30
00008223_LB-C,OCCC1=NN(Cc2ccccc2)[C]O1,109.5580215,-104.5027084,-0.3302,0.04323,-8.98520428,1.176348822,-3.904427729,10.1615531,0.750109542,1.33313862,13.60960121,2.316778596,1.474923356,2.225460037,13.18884947,14.74453728,-686.300641,-685.968095,-686.25782,9.049042224,-1.165219359,5.107130792,3.941911433,1.521271569,0.65734483,24.7
00008225_LB-C,OCCC1=NN(Cc2ccccn2)[C]O1,101.9582825,-108.2724838,-0.33816,0.02503,-9.201807024,0.681101342,-4.260352841,9.882908366,0.918282638,1.088989336,12.80912348,2.100175852,1.468484221,2.178745396,13.18241034,14.69782264,-702.340238,-701.999693,-702.314014,9.266706213,-0.713591754,4.990148983,4.27655723,1.832504581,0.545701228,24
00008226_LB-C,OCCC1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,56.49142456,-87.55699158,-0.32897,0.00194,-8.951734258,0.052790116,-4.449472071,9.004524374,1.099325233,0.90964891,12.22113069,2.350248618,1.601421863,1.683573824,13.31534798,14.20265107,-3615.820021,-3615.48231,-3615.82473,9.189589105,0.128138483,4.530725311,4.658863794,2.395313152,0.417481948,34.3
00008227_LB-C,OCCC1=NN(c2c(Cl)cc(Cl)cc2Cl)[C]O1,74.06781006,-158.8014374,-0.34678,0.00308,-9.436369292,0.083811112,-4.67627909,9.520180404,1.148485911,0.870711596,12.09346923,1.865613584,1.466268422,1.517311146,13.18019454,14.03638839,-2025.806707,-2025.456308,-2025.805194,9.534847349,-0.041170848,4.788009098,4.74683825,2.35301071,0.424987441,26.7
00008228_LB-C,OCCC1=NN(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,27.80052948,-118.2309647,-0.33834,0.0137,-9.206705076,0.37279618,-4.416954448,9.579501256,1.018293441,0.982035197,12.4584593,2.0952778,1.587555089,2.159964794,13.3014812,14.67904204,-1850.642321,-1850.311245,-1850.630315,9.009041466,-0.326700068,4.667870767,4.341170699,2.018668037,0.49537615,33
00008229_LB-C,OCCC1=NN(c2c(F)c(F)c(F)c(F)c2F)[C]O1,28.23823547,-161.1702728,-0.35709,0.00571,-9.716918826,0.155377094,-4.780770866,9.87229592,1.15757116,0.863877777,12.0710636,1.58506405,1.453515376,1.784862672,13.16744149,14.30393992,-1143.214152,-1142.855189,-1143.208563,9.767885778,-0.152084515,4.959985146,4.807900632,2.330239689,0.429140403,26
00008230_LB-C,OCCC1=NN(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,51.49983597,-96.98547363,-0.31953,0.02376,-8.694858642,0.646542864,-4.024157889,9.341401506,0.866778219,1.153697657,13.0212788,2.607124234,1.581540933,2.59124982,13.29546705,15.11032707,-1255.177531,-1254.86537,-1255.15653,8.494337835,-0.571466611,4.532902223,3.961435612,1.731007127,0.577698373,33.1
00008231_LB-C,OCCC1=NN(c2c(F)cccc2F)[C]O1,71.68584442,-157.5664368,-0.33663,0.02409,-9.160173582,0.655522626,-4.252325478,9.815696208,0.92108963,1.085670675,12.79824278,2.141809294,1.437718197,2.226827392,13.15164431,14.74590464,-845.482298,-845.14391,-845.458352,9.208011223,-0.651604184,4.929807704,4.278203519,1.856363012,0.538687742,26
00008232_LB-C,OCCC1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,10.30726528,-102.2863617,-0.34381,-0.01388,-9.355551434,-0.377694232,-4.866622833,8.977857202,1.319023976,0.758136333,11.72437541,1.946431442,1.720590525,1.752253469,13.43451664,14.27133071,-2206.586725,-2206.251264,-2206.606226,9.128363455,0.530649511,4.298856972,4.829506483,2.712829599,0.368618803,37.9
00008233_LB-C,OCCC1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]O1,104.0338745,-80.48828125,-0.34852,-0.00473,-9.483717128,-0.128709922,-4.806213525,9.355007206,1.234616283,0.809968258,11.89431366,1.818265748,1.553135536,1.580635856,13.26706165,14.0997131,-1321.188958,-1320.843975,-1321.19726,9.387470406,0.225909043,4.580780682,4.806689724,2.521869929,0.396531157,29.9
00008234_LB-C,OCCC1=NN(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,59.55570984,-93.27146912,-0.32525,0.00472,-8.85050785,0.128437808,-4.361035021,8.978945658,1.059067912,0.944226512,12.33449822,2.451475026,1.592914504,1.711110555,13.30684062,14.2301878,-2696.61691,-2696.287116,-2696.619166,8.974156452,0.061388918,4.456383767,4.517772685,2.290003633,0.43668053,34.8
00008235_LB-C,OCCC1=NN(c2cc(Cl)cc(Cl)c2)[C]O1,74.09998322,-158.2754059,-0.33398,0.00667,-9.088063372,0.181500038,-4.453281667,9.26956341,1.069722312,0.934822046,12.30366435,2.213919504,1.456533374,1.563060546,13.17045949,14.08213779,-1566.203691,-1565.873501,-1566.201878,8.984932166,-0.049334268,4.517133217,4.467798949,2.209501745,0.452590727,28.3
00008236_LB-C,OCCC1=NN(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,50.24403381,-97.34693146,-0.32258,0.0092,-8.777853412,0.25034488,-4.263754266,9.028198292,1.00682328,0.993222961,12.49513996,2.524129464,1.589944414,1.681968821,13.30387053,14.20104607,-1453.678074,-1453.359183,-1453.672971,8.677470557,-0.138859774,4.408165166,4.269305392,2.067409891,0.483697018,34.1
00008237_LB-C,OCCC1=NN(c2cc(F)c(F)c(F)c2)[C]O1,71.01335144,-157.6135406,-0.33122,0.01082,-9.012959908,0.294427348,-4.35926628,9.307387256,1.02086665,0.979559867,12.45034359,2.289022968,1.454641421,1.54143583,13.16856754,14.06051308,-944.734856,-944.403143,-944.726179,9.026375128,-0.236113318,4.631244223,4.395130905,2.08552764,0.479494964,27.8
00008238_LB-C,OCCC1=NN(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,52.14534378,-96.93845367,-0.32586,0.00747,-8.867106804,0.203269158,-4.331918823,9.070375962,1.03444007,0.966706559,12.40820221,2.434876072,1.59078611,1.698256069,13.30471222,14.21733331,-1255.194978,-1254.873935,-1255.1918,8.73602949,-0.086477829,4.41125366,4.32477583,2.119996653,0.471698858,35
00008239_LB-C,OCCC1=NN(c2cc(F)cc(F)c2)[C]O1,71.84702301,-157.5242157,-0.33469,0.01055,-9.107383466,0.28708027,-4.410151598,9.394463736,1.035154196,0.966039652,12.40601566,2.19459941,1.453418283,1.560450703,13.1673444,14.07952795,-845.493227,-845.158989,-845.48481,9.095083913,-0.229038354,4.662061134,4.43302278,2.107618326,0.474469209,27.8
00008240_LB-C,OCCC1=NN(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,63.18919754,-92.96723175,-0.30298,0.02218,-8.244509972,0.603548852,-3.82048056,8.848058824,0.824817737,1.212389059,13.21370681,3.057472904,1.580757463,1.703661754,13.29468358,14.222739,-6005.405318,-6005.107818,-6005.38927,8.0953915,-0.436688547,4.266040024,3.829351476,1.718682039,0.581841188,33.9
00008241_LB-C,OCCC1=NN(c2ccc(Br)cc2)[C]O1,74.40453339,-156.8650665,-0.31568,0.01577,-8.590094752,0.429123778,-4.080485487,9.01921853,0.923049029,1.083366071,12.79068681,2.711888124,1.443216179,1.562086867,13.15714229,14.08116411,-3220.598503,-3220.284045,-3220.587335,8.556842421,-0.303896915,4.430369668,4.126472753,1.921710676,0.520369696,27.6
00008242_LB-C,OCCC1=NN(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,15.96913433,-60.835289,-0.32714,0.00069,-8.901937396,0.018775866,-4.441580765,8.920713262,1.105720984,0.904387286,12.20387972,2.40004548,1.652652074,1.734304135,13.36657819,14.25338138,-1532.384901,-1532.064827,-1532.388976,8.709661644,0.110886455,4.299387594,4.410274049,2.262010201,0.442084655,34.2
00008243_LB-C,OCCC1=NN(c2ccc(C(F)(F)F)cc2)[C]O1,114.3278122,-111.8321533,-0.33357,0.00687,-9.076906698,0.186942318,-4.44498219,9.263849016,1.066396194,0.93773778,12.313224,2.225076178,1.498595115,1.583738924,13.21252123,14.10281617,-984.088715,-983.757824,-984.060835,9.004007357,-0.758653832,4.881330595,4.122676763,1.740966255,0.574393672,27.6
00008244_LB-C,OCCC1=NN(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,63.66457748,-93.16377258,-0.30711,0.0153,-8.356893054,0.41633442,-3.970279317,8.773227474,0.898364821,1.113133525,12.88828359,2.945089822,1.582573987,1.696203962,13.2965001,14.21528121,-1777.398019,-1777.09583,-1777.388228,8.222985755,-0.266426817,4.244706286,3.978279469,1.864287711,0.536397893,34.5
00008245_LB-C,OCCC1=NN(c2ccc(Cl)cc2)[C]O1,74.48638916,-156.8269196,-0.31953,0.01323,-8.694858642,0.360006822,-4.16742591,9.054865464,0.959011417,1.042740454,12.65749002,2.607124234,1.445361596,1.554373331,13.15928771,14.07345058,-1106.596435,-1106.277738,-1106.56947,8.672191546,-0.733755401,4.702973473,3.969218072,1.674971398,0.59702512,27.6
00008246_LB-C,OCCC1=NN(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,63.83945465,-93.24884796,-0.30684,0.02429,-8.349545976,0.660964906,-3.844290535,9.010510882,0.820073907,1.219402291,13.23670067,2.9524369,1.582203832,1.703105083,13.29612995,14.22218233,-1056.686144,-1056.383342,-1056.664199,8.239666343,-0.597154173,4.418410258,3.821256085,1.652404056,0.605178858,34.4
00008247_LB-C,OCCC1=NN(c2ccc(F)cc2)[C]O1,74.1975174,-156.6630249,-0.31824,0.024,-8.659755936,0.6530736,-4.003341168,9.312829536,0.860465686,1.162161393,13.04902835,2.64222694,1.436422138,1.565097502,13.15034825,14.08417475,-746.238787,-745.920459,-746.206677,8.662150539,-0.873758054,4.767954297,3.894196243,1.590279964,0.628820096,27.6
00008248_LB-C,OCCC1=NN(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,59.69997787,-63.6437645,-0.28453,0.03061,-7.742459642,0.832940954,-3.454759344,8.575400596,0.695906972,1.436973676,13.95003904,3.559523234,1.599294269,1.746991341,13.31322038,14.26606859,-1008.642846,-1008.361752,-1008.615716,7.648961272,-0.738245282,4.193603277,3.455357995,1.423537002,0.702475593,33.6
00008249_LB-C,OCCC1=NN(c2ccc(O)cc2)[C]O1,75.38143921,-155.8719025,-0.29747,0.03427,-8.094575158,0.932534678,-3.58102024,9.027109836,0.710288575,1.407878481,13.85464635,3.207407718,1.445631283,1.624518293,13.1595574,14.14359554,-722.217356,-721.919595,-722.186025,8.102493675,-0.852560373,4.477527024,3.624966651,1.467370621,0.681491087,27.5
00008250_LB-C,OCCC1=NN(c2ccccc2)[C]N1c1ccccc1,59.3254509,-64.29293823,-0.30134,0.02986,-8.199883276,0.812532404,-3.693675436,9.01241568,0.756913502,1.321154924,13.57031098,3.1020996,1.579076963,1.747390382,13.29300308,14.26646763,-858.177881,-857.881788,-858.151818,8.05710506,-0.709210718,4.383157889,3.673947171,1.539744649,0.649458337,33.6
00008251_LB-C,OCCC1=NN(c2ccccc2)[C]O1,74.97632599,-156.3177795,-0.31942,0.02581,-8.691865388,0.702326234,-3.994769577,9.394191622,0.849364406,1.177350961,13.09882948,2.610117488,1.439443679,1.591911098,13.15336979,14.11098834,-646.983968,-646.665472,-646.960292,8.666722054,-0.644257106,4.65548958,4.011232474,1.72806594,0.578681621,27.5
00008252_LB-C,OCC[C@@H]1CCN2[C]N(C3CCCCC3)N=C12,-57.1316452,151.2822723,-0.30532,0.07919,-8.308184648,2.154870766,-3.076656941,10.46305541,0.452344825,2.210702866,16.48681891,2.993798228,1.600595297,2.922733458,13.31452141,15.4418107,-747.499785,-747.199533,-747.426241,8.170277273,-2.001235202,5.085756237,3.084521036,0.935383999,1.069079651,34.7
00008253_LB-C,OCC[C@@H]1CCN2[C]N(Cc3ccccc3)N=C12,74.46355438,38.17045975,-0.30896,0.05257,-8.407234144,1.430503298,-3.488365423,9.837737442,0.618470121,1.616892986,14.53992978,2.894748732,1.572339845,2.871133304,13.28626596,15.39021055,-783.178172,-782.87302,-783.127306,8.303613133,-1.384135072,4.843874103,3.45973903,1.235559998,0.809349608,26.8
00008254_LB-C,OCC[C@@H]1CCN2[C]N(Cc3ccccn3)N=C12,104.3122787,29.89463806,-0.31455,0.03533,-8.55934587,0.961378762,-3.798983554,9.520724632,0.757939999,1.31936565,13.5644446,2.742637006,1.563201766,2.732046029,13.27712788,15.25112327,-799.215774,-798.904367,-799.180275,8.47382044,-0.965977489,4.719898964,3.753921476,1.492820773,0.669872779,25.5
00008255_LB-C,OCC[C@@H]1CCN2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,113.7837601,-8.534457207,-0.3195,0.01922,-8.6940423,0.523003108,-4.085519596,9.217045408,0.905467513,1.104401854,12.85965558,2.607940576,1.554407276,2.606124402,13.26833339,15.12520165,-2122.681186,-2122.367781,-2122.666496,8.528188817,-0.399735466,4.463962141,4.064226675,1.850143208,0.540498701,28.4
00008256_LB-C,OCC[C@@H]1CCN2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,95.14247894,-12.29172993,-0.32287,0.02472,-8.785744718,0.672665808,-4.056539455,9.458410526,0.869887827,1.149573508,13.0077572,2.516238158,1.543866909,2.524126832,13.25779302,15.04320408,-1240.093855,-1239.77504,-1240.070874,8.675402491,-0.625345183,4.650373837,4.025028654,1.741887452,0.574089904,27.9
00008257_LB-C,OCC[C@@H]1CCN2[C]N(c3c(F)cccc3F)N=C12,106.773262,-0.766274214,-0.31569,0.03516,-8.590366866,0.956752824,-3.816807021,9.54711969,0.762953451,1.310695952,13.53601977,2.71161601,1.539331065,1.645777326,13.25325718,14.16485457,-942.359758,-942.029846,-942.326422,8.977367397,-0.90711923,4.942243314,4.035124083,1.647250584,0.607072178,27.9
00008258_LB-C,OCC[C@@H]1CCN2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,70.52554321,-2.53454566,-0.32491,0.01179,-8.841255974,0.320822406,-4.260216784,9.16207838,0.990465607,1.009626173,12.54892019,2.460726902,1.623971626,1.717928788,13.33789774,14.23700603,-1418.070267,-1417.752166,-1418.063643,8.655973551,-0.180248314,4.418110933,4.237862619,2.032484002,0.492008793,31.6
00008259_LB-C,OCC[C@@H]1CCN2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,109.5027542,4.366950512,-0.3136,0.02127,-8.53349504,0.578786478,-3.977354281,9.112281518,0.868023395,1.152042682,13.01585273,2.768487836,1.548441535,1.708921992,13.26236765,14.22799924,-1663.083694,-1662.776871,-1663.068932,8.349083382,-0.401694687,4.375389034,3.973694348,1.804439176,0.55418881,29.9
00008260_LB-C,OCC[C@@H]1CCN2[C]N(c3cc(F)c(F)c(F)c3)N=C12,106.3027725,-0.890679061,-0.3143,0.02124,-8.55254302,0.577970136,-3.987286442,9.130513156,0.870622105,1.148603963,13.00457841,2.749439856,1.550430873,1.676301579,13.26435699,14.19537882,-1041.613283,-1041.301564,-1041.596445,8.482310397,-0.458185553,4.470247975,4.012062422,1.800419682,0.555426054,29.5
00008261_LB-C,OCC[C@@H]1CCN2[C]N(c3cc(F)cc(F)c3)N=C12,106.78862,-0.671391666,-0.31317,0.02536,-8.521794138,0.690081104,-3.915856517,9.211875242,0.832291573,1.201502013,13.1780121,2.780188738,1.545854602,1.709815165,13.25978072,14.22889241,-942.375045,-942.065525,-942.353923,8.422472528,-0.574759191,4.498615859,3.923856669,1.71126538,0.5843629,29.5
00008262_LB-C,OCC[C@@H]1CCN2[C]N(c3ccc(Br)cc3)N=C12,110.9508667,6.040471077,-0.29786,0.02929,-8.105187604,0.797021906,-3.654082849,8.90220951,0.749944239,1.333432472,13.61056465,3.196795272,1.545246041,1.691689454,13.25917216,14.2107667,-3317.476992,-3317.183321,-3317.436057,7.991199049,-1.113898659,4.552548854,3.438650195,1.298647806,0.770031717,29.3
00008263_LB-C,OCC[C@@H]1CCN2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,80.77690125,4.161139965,-0.3128,0.02045,-8.51172592,0.55647313,-3.977626395,9.06819905,0.872362398,1.14631259,12.99706582,2.790256956,1.587983506,1.72059939,13.30190962,14.23967664,-1080.967923,-1080.660799,-1080.926393,8.357274014,-1.130089442,4.743681728,3.613592286,1.376362281,0.726552895,29.3
00008264_LB-C,OCC[C@@H]1CCN2[C]N(c3ccc(Cl)cc3)N=C12,111.5723724,5.298344612,-0.29955,0.02893,-8.15117487,0.787225802,-3.681974534,8.938400672,0.75835359,1.318646096,13.56208544,3.150808006,1.545635816,1.689831434,13.25956193,14.20890868,-1203.473821,-1203.177966,-1203.431831,8.050628747,-1.142606686,4.596617717,3.454011031,1.297714204,0.770585694,29.3
00008265_LB-C,OCC[C@@H]1CCN2[C]N(c3ccc(F)cc3)N=C12,111.0086365,6.104252338,-0.30094,0.03511,-8.188998716,0.955392254,-3.616803231,9.14439097,0.715261719,1.398089641,13.82255226,3.11298416,1.543070792,1.693216599,13.25699691,14.21229384,-843.116525,-842.818452,-843.073305,8.110983632,-1.176076708,4.64353017,3.467453462,1.294622095,0.772426181,29.3
00008266_LB-C,OCC[C@@H]1CCN2[C]N(c3ccc(O)cc3)N=C12,112.3152847,12.08588982,-0.28222,0.04514,-7.679601308,1.228322596,-3.225639356,8.907923904,0.58401651,1.712280361,14.85267069,3.622381568,1.547522518,1.722184707,13.26144863,14.24126195,-819.094841,-818.814798,-819.043527,7.62036209,-1.39632578,4.508343935,3.112018155,1.07408143,0.931028107,29.2
00008267_LB-C,OCC[C@@H]1CCN2[C]N(c3ccccc3)N=C12,112.3135071,10.97244835,-0.29976,0.03775,-8.156889264,1.02723035,-3.564829457,9.184119614,0.691846883,1.445406526,13.97768732,3.145093612,1.539477927,1.733396716,13.25340404,14.25247396,-743.861897,-743.565992,-743.828294,8.051989317,-0.914384674,4.483186996,3.568802321,1.420457146,0.703998711,29.3
00008268_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-68.33514404,17.60536575,-0.30332,0.04639,-8.253761848,1.262336846,-3.495712501,9.516098694,0.642070153,1.557462211,14.34507763,3.048221028,1.799179358,2.781701298,13.51310547,15.30077854,-1348.179576,-1347.887558,-1348.140604,7.946218605,-1.060482681,4.503350643,3.442867962,1.316057836,0.759845025,42.2
00008269_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-85.79663086,-21.1924839,-0.30523,0.03638,-8.305735622,0.989950732,-3.657892445,9.295686354,0.719698182,1.389471344,13.79429596,2.996247254,1.780982809,2.944983375,13.49490892,15.46406062,-1383.855906,-1383.560282,-1383.825289,8.044342914,-0.833131434,4.438737174,3.60560574,1.464424705,0.682862012,33.8
00008270_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-68.80999756,-64.92355347,-0.30441,0.03459,-8.283422274,0.941242326,-3.671089974,9.2246646,0.73048193,1.368959257,13.72704421,3.018560602,1.773588258,2.558604457,13.48751437,15.0776817,-1399.887417,-1399.594002,-1399.857833,7.984232931,-0.805022058,4.394627494,3.589605437,1.46602496,0.682116627,50.4
00008271_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-64.52590179,-68.76295471,-0.30651,0.02168,-8.340566214,0.589943152,-3.875311531,8.930509366,0.840827709,1.189304288,13.13802014,2.961416662,1.762110047,1.872812749,13.47603616,14.39188999,-2723.350633,-2723.032824,-2723.338508,8.648027823,-0.329938225,4.488983024,4.159044799,1.926678442,0.51902797,52.9
00008272_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-67.17668152,-77.41743469,-0.31624,0.02213,-8.605333136,0.602188282,-4.001572427,9.207521418,0.869538129,1.150035826,13.00927297,2.69664974,1.764775629,2.048546853,13.47870174,14.5676241,-1840.766259,-1840.460247,-1840.741331,8.327014937,-0.678325779,4.502670358,3.824344579,1.624104175,0.61572405,48.1
00008273_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-90.82051849,-55.63574219,-0.31246,0.03305,-8.502474044,0.89933677,-3.801568637,9.401810814,0.76857131,1.301115443,13.50460873,2.799508832,1.758939455,1.823239825,13.47286557,14.34231707,-1543.033508,-1542.707732,-1543.000865,8.864821046,-0.88826173,4.876541388,3.988279658,1.630907375,0.613155606,33.4
00008274_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-85.88858795,-35.05660248,-0.32407,0.01119,-8.818398398,0.304495566,-4.256951416,9.122893964,0.993195549,1.006851069,12.53982163,2.483584478,1.813059283,1.870632912,13.5269854,14.38971016,-2018.745505,-2018.431281,-2018.741954,8.550474954,-0.096627681,4.323551318,4.226923636,2.06622775,0.483973754,37.3
00008275_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-65.14318848,-69.00286865,-0.31289,0.02155,-8.514174946,0.58640567,-3.963884638,9.100580616,0.863262581,1.158396092,13.03668328,2.78780793,1.76448301,2.202172332,13.47840912,14.72124958,-2263.756817,-2263.453526,-2263.734218,8.252972717,-0.614950429,4.433961573,3.819011144,1.644674393,0.608023086,50.7
00008276_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-65.46383667,-71.15998077,-0.31084,0.02244,-8.458391576,0.610623816,-3.92388388,9.069015392,0.848871903,1.178034043,13.10106906,2.8435913,1.765684006,1.850315557,13.47961012,14.3693928,-1642.285172,-1641.979823,-1642.268865,8.308973779,-0.4437363,4.376355039,3.932618739,1.766937327,0.56595103,47.3
00008277_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-65.74102783,-70.56759644,-0.3118,0.02553,-8.48451452,0.694707042,-3.894903739,9.179221562,0.82633778,1.210158877,13.20639485,2.817468356,1.764149961,2.189371005,13.47807608,14.70844825,-1543.046005,-1542.742507,-1543.027499,8.258605477,-0.503574168,4.381089823,3.877515654,1.715911823,0.582780529,50.1
00008278_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-66.07698822,-69.01566315,-0.29869,0.02642,-8.127773066,0.718925188,-3.704423939,8.846698254,0.775586345,1.289347095,13.46602454,3.17420981,1.761808221,1.857182927,13.47573434,14.37626017,-3918.14789,-3917.855675,-3918.129131,7.951579251,-0.510458653,4.231018952,3.720560299,1.63584341,0.611305455,54.4
00008279_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-67.07039642,-70.62722015,-0.31499,0.01746,-8.571318886,0.475111044,-4.048103921,9.04642993,0.905724439,1.104088569,12.85862843,2.73066399,1.787192862,2.361051075,13.50111898,14.88012832,-1681.640163,-1681.335479,-1681.629428,8.290878198,-0.292114379,4.291496288,3.999381909,1.863575613,0.536602858,46.6
00008280_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-65.97610474,-68.94018555,-0.29974,0.02595,-8.156345036,0.70613583,-3.725104603,8.862480866,0.782873583,1.277345438,13.42667543,3.14563784,1.762262317,1.856772611,13.47618843,14.37584986,-1804.143891,-1803.850263,-1804.124505,7.990028959,-0.5275202,4.25877458,3.731254379,1.634538173,0.611793604,54.2
00008281_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-66.16132355,-69.34284973,-0.29865,0.03148,-8.12668461,0.856614872,-3.635034869,8.983299482,0.735446844,1.359717577,13.69674406,3.175298266,1.75837073,1.86315259,13.47229684,14.38222984,-1443.788062,-1443.495071,-1443.760723,7.972695297,-0.743932465,4.358313881,3.614381416,1.498716405,0.667237642,54.2
00008283_LB-C,OCC[C@@H]1C[C@@H](C(F)(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-70.62915039,-66.28579712,-0.30785,0.02847,-8.37702949,0.774708558,-3.801160466,9.151738048,0.789403106,1.266779915,13.39203487,2.924953386,1.763511201,1.867493487,13.47743732,14.38657073,-1344.537656,-1344.236956,-1344.517179,8.18246798,-0.557207838,4.369837909,3.812630071,1.663236528,0.601237397,53.3
00008284_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(C3CCCCC3)N=C12,-141.5129395,-70.18515778,-0.31024,-0.01627,-8.442064736,-0.442729478,-4.442397107,7.999335258,1.233533251,0.810679403,11.89664525,2.85991814,1.897211252,2.806008593,13.61113737,15.32508584,-2672.562728,-2672.264067,-2672.585637,8.126983935,0.623385963,3.751798986,4.375184949,2.551075285,0.391991568,40.9
00008285_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(Cc3ccccc3)N=C12,-125.1819839,-77.80688477,-0.3341,-0.00837,-9.09132874,-0.227759418,-4.659544079,8.863569322,1.224752142,0.816491734,11.9157018,2.210654136,1.879052018,1.927563595,13.59297813,14.44664084,-2708.249589,-2707.920244,-2708.264649,8.961938533,0.409803684,4.276067424,4.685871109,2.567474488,0.389487804,34
00008286_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(Cc3ccccn3)N=C12,136.1764526,-37.5026474,-0.34509,-0.01212,-9.390382026,-0.329802168,-4.860092097,9.060579858,1.303475912,0.767179501,11.75402471,1.91160085,1.876814613,1.8884876,13.59074073,14.40756485,-2724.282381,-2723.934148,-2724.300965,9.475907456,0.505696658,4.485105399,4.990802057,2.776758064,0.360132203,36.6
00008287_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,160.4941406,-35.40973663,-0.33183,-0.00891,-9.029558862,-0.242453574,-4.636006218,8.787105288,1.222959834,0.817688343,11.91962505,2.272424014,1.861527314,1.892863926,13.57545343,14.41194117,-4047.746751,-4047.406234,-4047.757639,9.265944294,0.296277723,4.484833285,4.781111008,2.548480737,0.392390645,61.2
00008288_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,147.2451477,-47.41763306,-0.3352,-0.00733,-9.12126128,-0.199459562,-4.660360421,8.921801718,1.217184597,0.82156807,11.93234528,2.180721596,1.858904615,1.902305542,13.57283073,14.42138279,-3165.149002,-3164.804805,-3165.163049,9.366082246,0.382238536,4.491921855,4.874160391,2.644462691,0.378148651,66.1
00008289_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3c(F)cccc3F)N=C12,146.0949554,-33.39729691,-0.32979,-0.01275,-8.974047606,-0.34694535,-4.660496478,8.627102256,1.25883679,0.794384155,11.84321899,2.32793527,1.862820756,1.89092848,13.57674687,14.41000573,-2867.425546,-2867.092662,-2867.446121,9.058239678,0.559874555,4.249182561,4.809057116,2.72135052,0.367464607,61.7
00008290_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,133.9976654,-40.99807739,-0.34119,-0.01864,-9.284257566,-0.507220496,-4.895739031,8.77703707,1.365395889,0.732388319,11.63995693,2.01772531,1.895333987,1.925050826,13.6092601,14.44412807,-3343.130197,-3342.799035,-3343.155417,9.011381647,0.686271508,4.162555069,4.848826577,2.824121097,0.354092465,67.3
00008291_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,136.3847198,-39.84324646,-0.33265,-0.01408,-9.05187221,-0.383136512,-4.717504361,8.668735698,1.283627058,0.779042475,11.79291914,2.250110666,1.863307427,1.913206099,13.57723354,14.43228334,-3588.147501,-3587.813681,-3588.168125,9.083709548,0.561207914,4.261250817,4.822458731,2.728788941,0.366462933,41
00008292_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,136.5358734,-41.34356689,-0.32359,-0.01298,-8.805336926,-0.353203972,-4.579270449,8.452132954,1.240498579,0.806127485,11.88172115,2.49664595,1.86503839,1.907722419,13.5789645,14.42679966,-2966.675484,-2966.357502,-2966.695952,8.652735395,0.556962935,4.04788623,4.604849165,2.619223297,0.381792572,62.2
00008293_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3cc(F)cc(F)c3)N=C12,145.6303711,-33.28548431,-0.32552,-0.01336,-8.857854928,-0.363544304,-4.610699616,8.494310624,1.251340567,0.799142956,11.85882139,2.444127948,1.862765832,1.91856724,13.57669195,14.43764449,-2867.437062,-2867.119044,-2867.457561,8.653715005,0.557806489,4.047954258,4.605760747,2.620216374,0.381647871,62.6
00008294_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(Br)cc3)N=C12,144.6633301,-35.10572815,-0.30703,-0.0056,-8.354716142,-0.15238384,-4.253549991,8.202332302,1.10289896,0.906701372,12.21146677,2.947266734,1.85500037,1.915794305,13.56892649,14.43487155,-5242.54127,-5242.241445,-5242.553648,8.158658005,0.336822709,3.910917648,4.247740357,2.306785743,0.433503633,66.1
00008295_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,134.5145874,-40.41124344,-0.33322,-0.01359,-9.067382708,-0.369802926,-4.718592817,8.697579782,1.27996056,0.781274073,11.80023575,2.234600168,1.885019169,1.917806045,13.59894528,14.43688329,-3006.029507,-3005.705081,-3006.051065,8.828085656,0.586623361,4.120731148,4.707354509,2.688744506,0.371920797,59.1
00008296_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(Cl)cc3)N=C12,136.2424164,-39.29990387,-0.31661,-0.01387,-8.615401354,-0.377422118,-4.496411736,8.237979236,1.22710424,0.814926693,11.91057059,2.686581522,1.862435494,1.905291818,13.57636161,14.42436906,-3128.538146,-3128.227795,-3128.558697,8.445085201,0.559221481,3.94293186,4.502153341,2.57034428,0.38905294,40.5
00008297_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(F)cc3)N=C12,145.0046234,-33.21038437,-0.31943,-0.01306,-8.692137502,-0.355380884,-4.523759193,8.336756618,1.227359642,0.814757114,11.9100146,2.609845374,1.862113068,1.904854823,13.57603918,14.42393207,-2768.184071,-2767.87106,-2768.204256,8.517467525,0.549262109,3.984102708,4.533364817,2.579175045,0.387720873,37.9
00008298_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccc(O)cc3)N=C12,136.6950989,-39.105896,-0.29868,-0.01003,-8.127500952,-0.272930342,-4.200215647,7.85457061,1.123028384,0.890449444,12.15818254,3.174481924,1.865506048,1.930156219,13.57943216,14.44923346,-2744.160423,-2743.866667,-2744.177075,7.993512018,0.453124233,3.770193893,4.223318126,2.365450756,0.422752407,40.1
00008299_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2[C]N(c3ccccc3)N=C12,137.0706482,-39.20451355,-0.30579,-0.01313,-8.320974006,-0.357285682,-4.339129844,7.963688324,1.182118576,0.845938826,12.01224822,2.98100887,1.863588251,1.941620275,13.57751437,14.46069752,-2668.923157,-2668.624748,-2668.943989,8.120126663,0.566867885,3.776629389,4.343497274,2.4977257,0.400364219,56.7
00008300_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-69.33700562,24.49824333,-0.29344,0.03921,-7.984913216,1.066958994,-3.458977111,9.05187221,0.660886631,1.513118822,14.1996916,3.31706966,1.80891693,2.781078421,13.52284304,15.30015567,-1324.156902,-1323.873818,-1324.123684,7.703111958,-0.903908285,4.303510121,3.399601836,1.342775121,0.744726339,45.5
00008301_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-71.68241882,-20.67861176,-0.31095,0.03733,-8.46138483,1.015801562,-3.722791634,9.477186392,0.731186292,1.367640519,13.72272054,2.840598046,1.788069066,2.422799707,13.50199518,14.94187695,-1359.83101,-1359.530658,-1359.79898,8.172998413,-0.871581142,4.522289777,3.650708635,1.473553686,0.678631535,43.7
00008302_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-90.69015503,-40.35982132,-0.30681,0.03501,-8.348729634,0.952671114,-3.69802926,9.301400748,0.735126933,1.360309295,13.69868409,2.953253242,1.784040034,2.590412,13.49796615,15.10948925,-1375.867135,-1375.571447,-1375.83029,8.046084443,-1.002604033,4.524344238,3.521740205,1.370657649,0.729576784,43.7
00008303_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-87.66260529,-72.92050171,-0.31832,0.01739,-8.661932848,0.473206246,-4.094363301,9.135139094,0.917545462,1.089864254,12.81199202,2.640050028,1.773796014,1.845259087,13.48772213,14.36433633,-2699.333125,-2699.022894,-2699.294457,8.441819833,-1.052210415,4.747015124,3.694804709,1.437912191,0.695452759,39.6
00008304_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-64.02533722,-71.52178955,-0.31838,0.01837,-8.663565532,0.499873418,-4.081846057,9.16343895,0.909127421,1.099955823,12.84507865,2.638417344,1.772251565,1.877754773,13.48617768,14.39683202,-1816.740278,-1816.430135,-1816.72599,8.43942523,-0.388796483,4.414110857,4.025314373,1.835381613,0.54484582,51.1
00008305_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-92.31308746,-42.54979324,-0.31923,0.03071,-8.686695222,0.835662094,-3.925516564,9.522357316,0.809131593,1.235892911,13.29076749,2.615287654,1.769604639,1.850191293,13.48353075,14.36926854,-1519.015147,-1518.702346,-1518.988668,8.511753131,-0.720530661,4.616141896,3.895611235,1.643773874,0.608356183,36
00008306_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-86.43972778,-34.93128967,-0.32131,0.00977,-8.743294934,0.265855378,-4.238719778,9.009150312,0.997138728,1.002869483,12.52676744,2.558687942,1.819876845,2.258735203,13.53380296,14.77781245,-1994.721412,-1994.412605,-1994.719806,8.4030708,-0.043701508,4.223386154,4.179684646,2.068217669,0.483508102,50.3
00008307_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-91.50636292,-42.28528214,-0.31519,0.0182,-8.576761166,0.49524748,-4.040756843,9.072008646,0.899895299,1.111240387,12.88207667,2.72522171,1.776262816,2.423437811,13.49018893,14.94251506,-2239.733759,-2239.428256,-2239.706351,8.313164334,-0.745810051,4.529487193,3.783677141,1.580334826,0.632777297,48.6
00008308_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-92.49607849,-42.69649506,-0.3087,0.02556,-8.40015918,0.695523384,-3.852317898,9.095682564,0.815791068,1.225804056,13.25768976,2.901823696,1.770110589,1.861171716,13.4840367,14.38024896,-1618.264512,-1617.961848,-1618.230973,8.23591117,-0.912643145,4.574277157,3.661634013,1.465539055,0.682342785,47.5
00008309_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-82.49989319,-56.93019485,-0.31168,0.02467,-8.481249152,0.671305238,-3.904971957,9.15255439,0.833035529,1.200428991,13.17449405,2.820733724,1.771972321,2.216026401,13.48589844,14.73510365,-1519.020279,-1518.719225,-1519.00269,8.192100816,-0.478621315,4.335361065,3.85673975,1.715478974,0.582927576,52.1
00008310_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-81.73594666,-56.697052,-0.29998,0.02635,-8.162875772,0.71702039,-3.722927691,8.879896162,0.780425263,1.281352677,13.43981372,3.139107104,1.769739753,1.860220578,13.48366587,14.37929782,-3894.126064,-3893.832658,-3894.108445,7.983988028,-0.479437657,4.231712843,3.752275186,1.663578035,0.601113972,47.2
00008311_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-83.34892273,-56.91308212,-0.31585,0.01665,-8.59472069,0.45306981,-4.07082544,9.0477905,0.915782685,1.091962117,12.81887016,2.707262186,1.794519623,2.325142403,13.50844574,14.84421965,-1657.615052,-1657.310247,-1657.605466,8.294170777,-0.26084848,4.277509629,4.016661148,1.885859785,0.530262116,47.3
00008312_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-91.22970581,-41.74705124,-0.29992,0.02742,-8.161243088,0.746136588,-3.70755325,8.907379676,0.771604647,1.296000489,13.48783863,3.140739788,1.76998501,1.861227651,13.48391113,14.3803049,-1780.118237,-1779.824949,-1780.099389,7.980777083,-0.512880467,4.246828775,3.733948308,1.641503661,0.609197545,47.8
00008313_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-91.42831421,-41.92781448,-0.29846,0.03601,-8.121514444,0.979882514,-3.570815965,9.101396958,0.700481844,1.427588749,13.91926923,3.180468432,1.768848963,1.867196761,13.48277508,14.38627401,-1419.768043,-1419.47584,-1419.739773,7.951252714,-0.769266278,4.360259496,3.590993218,1.478723033,0.676259163,47.4
00008314_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-81.48325348,-56.64495087,-0.2811,0.03919,-7.64912454,1.066414766,-3.291354887,8.715539306,0.621477146,1.609069627,14.5142798,3.652858336,1.770491569,1.883607559,13.48441768,14.40268481,-1395.743466,-1395.467111,-1395.709288,7.520006447,-0.930031229,4.225018838,3.294987609,1.284839637,0.778307246,47.1
00008315_LB-C,OCC[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-81.43295288,-56.55213928,-0.30192,0.03274,-8.215665888,0.890901236,-3.662382326,9.106567124,0.736448989,1.3578673,13.69067767,3.086316988,1.768674728,1.885064867,13.48260084,14.40414211,-1320.511366,-1320.216377,-1320.485924,8.027063675,-0.692312439,4.359688057,3.667375618,1.542500719,0.648297915,52
00008316_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(C3CCCCC3)N=C12,-72.42224121,17.58469963,-0.3079,0.04029,-8.37839006,1.096347306,-3.641021377,9.474737366,0.699599163,1.429389931,13.92517466,2.923592816,1.801039038,2.808186493,13.51496515,15.32726374,-1248.926464,-1248.629392,-1248.889549,8.083745021,-1.004508831,4.544126926,3.539618095,1.378581239,0.725383439,37.3
00008317_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,-87.15904236,-20.57326508,-0.30809,0.04338,-8.383560226,1.180430532,-3.601564847,9.563990758,0.678130588,1.474642227,14.07354067,2.91842265,1.779908814,1.860935914,13.49383493,14.38001316,-1284.605428,-1284.294087,-1284.565576,8.472024487,-1.084428713,4.7782266,3.693797887,1.427741291,0.700407004,30.4
00008318_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,-69.67255402,-24.31305122,-0.30422,0.03711,-8.278252108,1.009815054,-3.634218527,9.288067162,0.710995306,1.406479047,13.85005811,3.023730768,1.775873288,2.949819521,13.4897994,15.46889677,-1300.631687,-1300.336853,-1300.591977,8.022845908,-1.080564694,4.551705301,3.471140607,1.323549781,0.755543927,29.5
00008319_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,-65.61253357,-64.46931458,-0.3078,0.01778,-8.37566892,0.483818692,-3.945925114,8.859487612,0.878737332,1.137996491,12.96980032,2.926313956,1.76320782,2.108776027,13.47713393,14.62785327,-2624.103372,-2623.806664,-2624.095247,8.073840071,-0.221092625,4.147466348,3.926373723,1.858533538,0.538058625,54
00008320_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-64.59503937,-71.34542084,-0.3132,0.01921,-8.52261048,0.522730994,-3.999939743,9.045341474,0.88440652,1.13070175,12.94588349,2.779372396,1.764037952,1.912464389,13.47796407,14.43154164,-1741.513571,-1741.209832,-1741.498276,8.265163425,-0.416198363,4.340680894,3.924482531,1.774095299,0.563667578,53.5
00008321_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,-87.42806244,-39.54387283,-0.3156,0.03287,-8.58791784,0.894438718,-3.846739561,9.482356558,0.780259905,1.28162423,13.44070405,2.714065036,1.760954815,1.832997942,13.47488093,14.35207519,-1443.785883,-1443.468062,-1443.756646,8.648354359,-0.795579702,4.721967031,3.926387329,1.63242536,0.612585436,30.3
00008322_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-85.97470093,-35.08723068,-0.32045,0.00818,-8.71989313,0.222589252,-4.248651939,8.942482382,1.00928593,0.990799505,12.48719432,2.582089746,1.813465757,2.145465456,13.52739187,14.6645427,-1919.489681,-1919.17748,-1919.489711,8.495426291,0.000816342,4.247304975,4.248121317,2.124468908,0.470705877,48.7
00008323_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,-66.02440643,-64.59401703,-0.31188,0.01923,-8.486691432,0.523275222,-3.981708105,9.009966654,0.879803447,1.136617507,12.96527913,2.815291444,1.766050625,2.10591146,13.47997674,14.62498871,-2164.501228,-2164.200971,-2164.490658,8.17041333,-0.287624498,4.229018914,3.941394416,1.836665933,0.544464827,55.8
00008324_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,-66.64421844,-65.59963226,-0.31015,0.02487,-8.43961571,0.676747518,-3.881434096,9.116363228,0.826290609,1.210227963,13.20662135,2.862367166,1.765173651,1.840332532,13.47909977,14.35940978,-1543.032982,-1542.72865,-1543.014968,8.281299785,-0.49018616,4.385742972,3.895556813,1.730078914,0.578008316,47.5
00008325_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-66.72357941,-65.18035889,-0.31127,0.02293,-8.470092478,0.623957402,-3.923067538,9.09404988,0.846182895,1.181777611,13.11334288,2.831890398,1.764415904,2.095102658,13.47834202,14.6141799,-1443.790466,-1443.490141,-1443.77423,8.172263705,-0.44180429,4.307033998,3.865229707,1.734372273,0.576577483,55.3
00008326_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,-77.73892975,-52.97803116,-0.29246,0.03367,-7.958246044,0.916207838,-3.521019103,8.874453882,0.698497941,1.431643448,13.93256313,3.343736832,1.758847986,1.868666677,13.4727741,14.38774392,-3818.894232,-3818.608914,-3818.85797,7.763902225,-0.986739787,4.375321006,3.388581219,1.312187456,0.762086237,34.8
00008327_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-87.06427765,-39.11241531,-0.3176,0.01438,-8.64234064,0.391299932,-4.125520354,9.033640572,0.942029853,1.061537485,12.71911872,2.659642236,1.788461416,1.869200267,13.50238753,14.38827751,-1582.392697,-1582.083791,-1582.385685,8.405764728,-0.190806337,4.298285533,4.107479196,1.962571497,0.509535577,31.9
00008328_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,-77.7305069,-52.97583771,-0.29212,0.03509,-7.948994168,0.954848026,-3.497073071,8.903842194,0.686755212,1.456122914,14.0128225,3.352988708,1.759416096,1.870602723,13.47334221,14.38967997,-1704.89072,-1704.605423,-1704.863596,7.763330786,-0.738082014,4.2507064,3.512624386,1.451350542,0.689013419,34.7
00008329_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,-66.90052795,-64.80162048,-0.29585,0.03433,-8.05049269,0.934167362,-3.558162664,8.984660052,0.704563193,1.419319105,13.89215604,3.251490186,1.758101366,1.865942841,13.47202748,14.38502009,-1344.535484,-1344.245312,-1344.505153,7.895986361,-0.825348973,4.360667667,3.535318694,1.433092272,0.697791775,54.7
00008330_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,-76.69994354,-53.47956085,-0.28182,0.03762,-7.668716748,1.023692868,-3.32251194,8.692409616,0.634984203,1.574842326,14.40206078,3.633266128,1.765880776,1.877740071,13.47980689,14.39681732,-1320.5108,-1320.233653,-1320.477021,7.541557876,-0.919173881,4.230365878,3.311191998,1.295868107,0.771683472,34.3
00008331_LB-C,OCC[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)N2[C]N(c3ccccc3)N=C12,-76.76270294,-53.32875443,-0.29923,0.03556,-8.142467222,0.967637384,-3.587414919,9.110104606,0.706333591,1.415761636,13.88049238,3.159515654,1.76078668,1.885221619,13.47471279,14.40429886,-1245.278454,-1244.986164,-1245.248989,7.953620106,-0.801783901,4.377702004,3.575918103,1.460491174,0.684701159,34.5
00008332_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(C3CCCCC3)N=C12,69.27381134,87.7754364,-0.29657,0.08694,-8.070084898,2.365759116,-2.852162891,10.43584401,0.389754444,2.565718021,17.65078599,3.231897978,1.742379872,3.099123435,13.45630599,15.61820068,-982.191785,-981.904935,-982.112886,7.80559009,-2.146952249,4.976271169,2.829318921,0.804321678,1.24328366,45.5
00008333_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccc3)N=C12,65.29803467,128.7188263,-0.30969,0.05433,-8.427098466,1.478395362,-3.474351552,9.905493828,0.609314332,1.641189035,14.61958779,2.87488441,1.726821646,2.83368223,13.44074776,15.35275948,-1017.869437,-1017.567637,-1017.817685,8.21240052,-1.408244373,4.810322446,3.402078074,1.203051911,0.831219327,31.7
00008334_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(Cc3ccccn3)N=C12,64.81279755,129.379776,-0.31179,0.0349,-8.484242406,0.94967786,-3.767282273,9.433920266,0.752201382,1.329431219,13.59744598,2.81774047,1.720591328,1.814439046,13.43451744,14.33351629,-1033.909197,-1033.58086,-1033.874977,8.934509442,-0.931174108,4.932841775,4.001667667,1.623135795,0.616091397,33.4
00008335_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,40.04096603,150.5333557,-0.3143,0.01991,-8.55254302,0.541778974,-4.005382023,9.094321994,0.882038549,1.133737297,12.95583595,2.749439856,1.707432373,1.791950277,13.42135849,14.31102752,-2357.375047,-2357.043554,-2357.364166,9.02038862,-0.296087243,4.658237932,4.362150688,2.042441681,0.489610063,34.2
00008336_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,37.55574417,152.6791077,-0.32206,0.02397,-8.763703484,0.652257258,-4.055723113,9.415960742,0.873457867,1.144874914,12.9923522,2.538279392,1.711429091,1.80404728,13.42535521,14.32312453,-1474.785829,-1474.44118,-1474.74618,9.378381799,-1.078904799,5.228643299,4.1497385,1.646730197,0.60726402,33.7
00008337_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3c(F)cccc3F)N=C12,40.77624893,151.8768463,-0.31426,0.03592,-8.551454564,0.977433488,-3.787010538,9.528888052,0.752524782,1.328859891,13.5955728,2.750528312,1.703836562,1.779927403,13.41776268,14.29900465,-1177.061417,-1176.732105,-1177.028221,8.961040557,-0.903309634,4.932175096,4.028865461,1.645496823,0.607719192,29.5
00008338_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,40.69259262,154.4983826,-0.32281,0.01301,-8.784112034,0.354020314,-4.21504586,9.138132348,0.972113936,1.028686004,12.61141053,2.517870842,1.762563582,1.83740804,13.4764897,14.35648529,-1652.771523,-1652.457606,-1652.765257,8.542121054,-0.170506632,4.356313843,4.185807211,2.010987114,0.497268229,42.8
00008339_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,41.45863342,150.589325,-0.31389,0.02028,-8.541386346,0.551847192,-3.994769577,9.093233538,0.877475757,1.139632624,12.97516461,2.76059653,1.710792856,1.836703142,13.42471897,14.35578039,-1897.784824,-1897.463267,-1897.772702,8.75001615,-0.329856591,4.53993637,4.210079779,1.952094733,0.512270221,32.1
00008340_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,39.5616188,152.1984711,-0.30936,0.0267,-8.418118704,0.72654438,-3.845787162,9.144663084,0.808672707,1.236594226,13.29306685,2.883864172,1.709309949,1.812654454,13.42323606,14.3317317,-1276.305035,-1276.000164,-1276.284588,8.295966729,-0.556391496,4.426179113,3.869787617,1.691668572,0.591132339,35.4
00008341_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3cc(F)cc(F)c3)N=C12,39.94285583,152.2175903,-0.31351,0.02516,-8.531046014,0.684638824,-3.923203595,9.215684838,0.83507231,1.197501089,13.16489451,2.770936862,1.708787125,1.824735819,13.42271324,14.34381307,-1177.065145,-1176.757269,-1177.04614,8.377736986,-0.517152657,4.447444822,3.930292165,1.736637229,0.5758255,35.5
00008342_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Br)cc3)N=C12,42.45550919,150.5738983,-0.29738,0.03007,-8.092126132,0.818246798,-3.636939667,8.91037293,0.742243352,1.347267035,13.65592321,3.209856744,1.708023382,1.815384385,13.4219495,14.33446163,-3552.178383,-3551.886792,-3552.138578,7.934599337,-1.083149777,4.508874557,3.42572478,1.301387976,0.768410357,40
00008343_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,40.71654129,153.6099243,-0.31339,0.01977,-8.527780646,0.537969378,-3.994905634,9.065750024,0.880195846,1.136110792,12.96361779,2.77420223,1.738465235,1.829882556,13.45239135,14.3489598,-1315.659252,-1315.353445,-1315.619746,8.3214366,-1.075013568,4.698225084,3.623211516,1.397087352,0.715774857,39.9
00008344_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(Cl)cc3)N=C12,42.35995865,150.5968628,-0.29899,0.02951,-8.135936486,0.803008414,-3.666464036,8.9389449,0.751932061,1.329907383,13.59900715,3.16604639,1.708436108,1.814128448,13.42236222,14.33320569,-1438.173124,-1437.879485,-1438.132556,7.990328285,-1.103912075,4.54712018,3.443208105,1.303647318,0.767078631,40
00008345_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(F)cc3)N=C12,42.42543411,150.813324,-0.29903,0.03736,-8.137024942,1.016617904,-3.560203519,9.153642846,0.692349992,1.444356196,13.97424366,3.164957934,1.705831475,1.819290589,13.41975759,14.33836783,-1077.816797,-1077.522483,-1077.773347,8.00869598,-1.18233533,4.595515655,3.413180325,1.267518251,0.788943275,40.1
00008346_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccc(O)cc3)N=C12,43.67655563,149.8732605,-0.28044,0.04788,-7.631165016,1.302881832,-3.164141592,8.934046848,0.56031674,1.784704843,15.09012453,3.67081786,1.709137157,1.83773194,13.42306327,14.35680919,-1053.787022,-1053.510431,-1053.735219,7.526428337,-1.409632154,4.468030246,3.058398092,1.04674749,0.955340242,42
00008347_LB-C,OCC[C@@H]1C[C@@H](C2CCCCC2)N2[C]N(c3ccccc3)N=C12,42.99063492,150.3165588,-0.29655,0.04111,-8.06954067,1.118660654,-3.475440008,9.188201324,0.657293132,1.52139122,14.22681382,3.232442206,1.704369758,1.850608398,13.41829587,14.36968564,-978.555675,-978.264936,-978.49907,7.911415225,-1.540301297,4.725858261,3.185556964,1.073643411,0.931407942,36.8
00008348_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(C3CCCCC3)N=C12,60.75670242,131.7219849,-0.29725,0.05678,-8.08858865,1.545063292,-3.271762679,9.633651942,0.555574931,1.799937225,15.14006604,3.213394226,1.734110143,2.98451328,13.44803626,15.50359053,-1093.085261,-1092.792821,-1093.029729,7.957701816,-1.511103465,4.73440264,3.223299176,1.09725116,0.911368369,44.7
00008349_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,11.64903545,37.50009155,-0.30409,0.05147,-8.274714626,1.400570758,-3.437071934,9.675285384,0.610496901,1.638009954,14.60916472,3.02726825,1.710051392,1.860609556,13.42397751,14.3796868,-1128.767269,-1128.463944,-1128.717912,8.253897905,-1.34307307,4.798485487,3.455412418,1.244129529,0.80377483,28.6
00008350_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,13.88180828,37.33707428,-0.30159,0.02608,-8.206686126,0.709673312,-3.748506407,8.916359438,0.78795053,1.269115208,13.39969146,3.09529675,1.707077237,1.858923177,13.42100335,14.37800042,-1144.81149,-1144.51115,-1144.787184,8.172671876,-0.661400288,4.417036082,3.755635794,1.596636291,0.626316717,26.7
00008351_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,34.19132614,20.71612358,-0.30665,0.01415,-8.34437581,0.38504131,-3.97966725,8.72941712,0.907148278,1.102355617,12.85294671,2.957607066,1.699607826,1.830432091,13.41353394,14.34950934,-2468.268925,-2467.964173,-2468.221618,8.292728573,-1.2872897,4.790009136,3.502719437,1.280691028,0.780828457,32.7
00008352_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,-0.150712326,-33.08826065,-0.30343,0.02383,-8.256755102,0.648447662,-3.80415372,8.905202764,0.812535431,1.230715563,13.27379283,3.045227774,1.691524154,1.84005789,13.40545027,14.35913514,-1585.678447,-1585.37625,-1585.638044,8.223203446,-1.099422194,4.66131282,3.561890626,1.360889659,0.734813431,34.7
00008353_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,36.37401581,21.15697289,-0.30854,0.03139,-8.395805356,0.854165846,-3.770819755,9.249971202,0.7686014,1.301064506,13.50444172,2.90617752,1.686946116,1.830559741,13.40087223,14.34963699,-1287.948055,-1287.640293,-1287.919368,8.374634887,-0.780613432,4.577624159,3.797010728,1.5747569,0.635018649,29.4
00008354_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,21.06147575,42.90836334,-0.31109,0.00763,-8.465194426,0.207622982,-4.128785722,8.672817408,0.982775881,1.017525989,12.57482085,2.83678845,1.747707964,1.860770952,13.46163408,14.3798482,-1763.658402,-1763.348176,-1763.65751,8.441683776,-0.024272569,4.232978173,4.208705604,2.092286109,0.477946107,35.1
00008355_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,35.07939148,20.29626274,-0.31208,0.01482,-8.492133712,0.403272948,-4.044430382,8.89540666,0.919430541,1.08762974,12.80466585,2.809849164,1.69513031,1.81424023,13.40905642,14.33331748,-2008.673442,-2008.36003,-2008.666786,8.528379297,-0.181119078,4.354749188,4.173630109,2.000021992,0.499994502,31.2
00008356_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,36.34962082,21.57118988,-0.30822,0.01804,-8.387097708,0.490893656,-3.948102026,8.877991364,0.877873664,1.139116073,12.97347103,2.914885168,1.694592272,1.816150127,13.40851839,14.33522737,-1387.200485,-1386.894355,-1387.188985,8.330225882,-0.3129311,4.321578491,4.008647391,1.859188019,0.537869215,40.5
00008357_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,-18.22354889,1.265990138,-0.30759,0.02008,-8.369954526,0.546404912,-3.911774807,8.916359438,0.858084639,1.165386204,13.05960134,2.93202835,1.691926529,1.821209235,13.40585264,14.34028648,-1287.964834,-1287.660969,-1287.951657,8.268592061,-0.358564618,4.313578339,3.955013722,1.813127328,0.551533246,33.5
00008358_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,35.91166687,19.454813,-0.30101,0.02544,-8.190903514,0.692258016,-3.749322749,8.88316153,0.791239753,1.263839431,13.38239409,3.111079362,1.692665483,1.79289269,13.4065916,14.31196994,-3663.065068,-3662.7691,-3663.028187,8.053703635,-1.003583643,4.528643639,3.525059996,1.371939256,0.728895245,34.8
00008359_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,20.95600319,42.67736816,-0.31071,0.01173,-8.454854094,0.319189722,-4.067832186,8.774043816,0.942966495,1.060483066,12.71566167,2.847128782,1.719808432,1.835571169,13.43373455,14.35464842,-1426.555616,-1426.246607,-1426.550073,8.408567503,-0.15083279,4.279700146,4.128867356,1.991675241,0.502089889,33.6
00008360_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,35.78911972,19.51932907,-0.30167,0.0261,-8.208863038,0.71021754,-3.749322749,8.919080578,0.788053261,1.268949764,13.39914903,3.093119838,1.689786694,1.793174575,13.40371281,14.31225182,-1549.062796,-1548.765667,-1549.043964,8.085296071,-0.512445085,4.298870578,3.786425493,1.667533106,0.599688244,34.7
00008361_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,36.39977646,19.93688011,-0.30322,0.03318,-8.251040708,0.902874252,-3.674083228,9.15391496,0.737328653,1.356247308,13.68536629,3.050942168,1.689912546,1.797445458,13.40383866,14.3165227,-1188.705239,-1188.406189,-1188.678245,8.13756917,-0.734544532,4.436056851,3.701512319,1.544298677,0.647543131,30.8
00008362_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,37.02836609,18.92466354,-0.28328,0.04379,-7.708445392,1.191587206,-3.258429093,8.900032598,0.596478723,1.676505736,14.73537855,3.593537484,1.693734496,1.822040123,13.40766061,14.34111737,-1164.682481,-1164.402732,-1164.631281,7.612361939,-1.39322368,4.502792809,3.109569129,1.073713646,0.931347016,33.6
00008363_LB-C,OCC[C@@H]1C[C@@H](COc2ccccc2)N2[C]N(c3ccccc3)N=C12,36.01753616,18.87386513,-0.30079,0.03572,-8.184917006,0.971991208,-3.606462899,9.156908214,0.710205581,1.408043004,13.85518576,3.11706587,1.687682511,1.827676298,13.40160863,14.34675354,-1089.449706,-1089.153704,-1089.420156,8.054628823,-0.80409687,4.429362846,3.625265976,1.483571549,0.674049055,33.6
00008364_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(C3CCCCC3)N=C12,63.19461441,131.0666046,-0.30717,0.0443,-8.358525738,1.20546502,-3.576530359,9.563990758,0.668735977,1.495358459,14.14146175,2.943457138,1.730821846,2.921741311,13.44474796,15.44081856,-1017.873369,-1017.572911,-1017.831139,8.175882821,-1.149137422,4.662510122,3.5133727,1.323727714,0.755442369,26.1
00008365_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccc3)N=C12,9.080649376,40.18027115,-0.31297,0.04936,-8.516351858,1.343154704,-3.586598577,9.859506562,0.652349551,1.532920501,14.26461418,2.785631018,1.702551864,1.815951074,13.41647798,14.33502832,-1053.545667,-1053.224529,-1053.49875,8.738614573,-1.276677254,5.007645914,3.73096866,1.389887322,0.719482784,43.5
00008366_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(Cc3ccccn3)N=C12,21.42340279,34.80190659,-0.31724,0.03321,-8.632544536,0.903690594,-3.864426971,9.53623513,0.783002706,1.277134795,13.4259848,2.66943834,1.696366136,1.774584714,13.41029225,14.29366196,-1069.584125,-1069.251328,-1069.551595,9.055872286,-0.885186842,4.970529564,4.085342722,1.678898087,0.595628768,38.8
00008367_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,30.25098991,23.24703598,-0.3207,0.01662,-8.72669598,0.452253468,-4.137221256,9.178949448,0.932383374,1.072520196,12.75512709,2.575286896,1.691144943,1.77796005,13.40507106,14.2970373,-2393.054075,-2392.718932,-2393.013358,9.11971023,-1.107966574,5.113838402,4.005871828,1.5689789,0.637357201,31.6
00008368_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,5.362223625,13.30638123,-0.32786,0.02184,-8.921529604,0.594296976,-4.163616314,9.51582658,0.910887807,1.097830043,12.83810898,2.380453272,1.687887486,1.726013491,13.4018136,14.24509074,-1510.46288,-1510.119573,-1510.425856,9.3418641,-1.007474874,5.174669487,4.167194613,1.677934309,0.595970888,29.7
00008369_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,32.06120682,29.44161415,-0.31382,0.03528,-8.539481548,0.960018192,-3.789731678,9.49949974,0.755938027,1.322859763,13.57590054,2.762501328,1.677528699,1.760436978,13.39145481,14.27951422,-1212.73302,-1212.405319,-1212.700543,8.917202991,-0.883744638,4.900473815,4.016729177,1.646178909,0.607467387,29.2
00008370_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,18.53974533,49.94251251,-0.32622,0.00948,-8.876902908,0.257964072,-4.309469418,9.13486698,1.016518725,0.983749709,12.46408057,2.425079968,1.742079193,1.806356174,13.45600531,14.32543342,-1688.442409,-1688.12476,-1688.440097,8.643673999,-0.062912757,4.353293378,4.290380621,2.114188532,0.472994714,38.6
00008371_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,25.84840584,22.64550591,-0.3087,0.02325,-8.40015918,0.63266505,-3.883747065,9.03282423,0.834926645,1.197710009,13.16557948,2.901823696,1.682985794,2.172062833,13.39691191,14.69114008,-1933.454343,-1933.15405,-1933.439222,8.17139294,-0.411463579,4.29142826,3.87996468,1.753976183,0.570133169,46.9
00008372_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,25.14834976,23.03853226,-0.31459,0.01932,-8.560434326,0.525724248,-4.017355039,9.086158574,0.888116875,1.12597793,12.93039578,2.74154855,1.686467749,1.767503558,13.40039386,14.2865808,-1311.988567,-1311.67839,-1311.97586,8.440350418,-0.34577526,4.393062839,4.047287579,1.864364038,0.536375933,46.3
00008373_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3cc(F)cc(F)c3)N=C12,25.42129326,22.87329674,-0.30773,0.02753,-8.373764122,0.749129842,-3.81231714,9.122893964,0.796554363,1.255407097,13.35474749,2.928218754,1.681163998,2.14873315,13.39509011,14.6678104,-1212.743516,-1212.442951,-1212.722126,8.178794441,-0.582051846,4.380423144,3.798371297,1.646830003,0.607227217,46.3
00008374_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,31.62686539,30.66428757,-0.29782,0.02828,-8.104099148,0.769538392,-3.667280378,8.87363754,0.757803399,1.319603477,13.56522435,3.197883728,1.679191819,1.794326807,13.39311793,14.31340405,-3587.848785,-3587.556621,-3587.828039,7.95019147,-0.564527704,4.257359587,3.692831883,1.601580397,0.624383267,30.9
00008375_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-20.69005013,9.17961216,-0.31571,0.01616,-8.590911094,0.439736224,-4.075587435,9.030647318,0.919669009,1.08734772,12.80374121,2.711071782,1.710442546,1.809171278,13.42436866,14.32824852,-1351.341931,-1351.033946,-1351.332249,8.380703029,-0.263460775,4.322081902,4.058621127,1.905610054,0.524766333,31.8
00008376_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,31.39369011,30.75750351,-0.29959,0.02761,-8.152263326,0.751306754,-3.700478286,8.90357008,0.768991507,1.300404479,13.50227773,3.14971955,1.68004588,1.792500102,13.39397199,14.31157735,-1473.845513,-1473.551108,-1473.824411,8.011172217,-0.574214963,4.29269359,3.718478627,1.610536952,0.620910932,30.9
00008377_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,31.69826698,30.51872826,-0.2976,0.03642,-8.09811264,0.991039188,-3.553536726,9.089151828,0.694653555,1.439566518,13.95854003,3.203870236,1.679037578,1.802254379,13.39296369,14.32133162,-1113.488944,-1113.196008,-1113.457585,7.97119867,-0.853322293,4.412260481,3.558938189,1.435323355,0.696707119,30.9
00008378_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,31.68339729,31.70448303,-0.28073,0.04199,-7.639056322,1.142606686,-3.248224818,8.781663008,0.600738406,1.664618061,14.69640314,3.662926554,1.684132138,1.818795881,13.39805825,14.33787313,-1089.468201,-1089.191224,-1089.427822,7.536931938,-1.098769121,4.317850529,3.219081409,1.199958758,0.833361975,30.7
00008379_LB-C,OCC[C@@H]1C[C@@H](Cc2ccccc2)N2[C]N(c3ccccc3)N=C12,31.39971542,31.34879494,-0.30366,0.03245,-8.263013724,0.88300993,-3.690001897,9.146023654,0.74437343,1.343411733,13.64328306,3.038969152,1.679834371,1.813721918,13.39376049,14.33279916,-1014.238341,-1013.940334,-1014.212146,8.10918768,-0.712802623,4.410995151,3.698192528,1.550288258,0.64504133,32.5
00008380_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(C3CCCCC3)N=C12,50.29930115,162.2008972,-0.30836,0.04446,-8.390907304,1.209818844,-3.59054423,9.600726148,0.671407958,1.489407429,14.12195046,2.911075572,1.704698377,2.820528607,13.41862449,15.33960585,-978.556398,-978.256509,-978.515264,8.160399535,-1.119313728,4.639856631,3.520542903,1.335625572,0.748712829,35.8
00008381_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccc3)N=C12,29.25087547,34.36860657,-0.31552,0.04293,-8.585740928,1.168185402,-3.708777763,9.75392633,0.705102337,1.418233848,13.88859788,2.716241948,1.67927771,2.682979197,13.39320383,15.20205644,-1014.230192,-1013.922586,-1014.190015,8.370389908,-1.093272418,4.731831163,3.638558745,1.398941476,0.714826186,29.5
00008382_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(Cc3ccccn3)N=C12,12.9931879,10.66995811,-0.31228,0.03776,-8.497575992,1.027502464,-3.735036764,9.525078456,0.73230366,1.365553738,13.71587873,2.804406884,1.665814302,2.771313533,13.37974042,15.29039078,-1030.271094,-1029.966086,-1030.231471,8.299694691,-1.078197302,4.688945997,3.610748695,1.390238461,0.719301061,28.3
00008383_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(Cl)cc(Cl)cc3Cl)N=C12,9.257836342,-22.69756317,-0.32034,0.01707,-8.716899876,0.464498598,-4.126200639,9.181398474,0.927175297,1.078544697,12.77487926,2.585083,1.661474594,2.567630332,13.37540071,15.08670758,-2353.734339,-2353.423499,-2353.698039,8.458391576,-0.98777382,4.723082698,3.735308878,1.477057814,0.67702157,30.5
00008384_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(F)c(F)c(F)c(F)c3F)N=C12,4.945070744,-44.92549896,-0.32633,0.02253,-8.879896162,0.613072842,-4.13341166,9.492969004,0.899881372,1.111257584,12.88213306,2.422086714,1.654372344,1.704217458,13.36829846,14.2232947,-1471.14458,-1470.801566,-1471.125048,9.33389116,-0.531493065,4.932692112,4.401199047,1.963486937,0.509298015,29.8
00008385_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3c(F)cccc3F)N=C12,5.073934555,-22.27426529,-0.31001,0.03434,-8.435806114,0.934439476,-3.750683319,9.37024559,0.750654037,1.332171614,13.60643075,2.866176762,1.649181394,1.740068764,13.36310751,14.25914601,-1173.414186,-1173.090164,-1173.38289,8.817092251,-0.851607974,4.834350113,3.982742138,1.640575731,0.609542114,33.7
00008386_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C12,-2.99778986,-40.394207,-0.32435,0.01213,-8.82601759,0.330074282,-4.247971654,9.156091872,0.985423881,1.014791725,12.56585618,2.475965286,1.715863525,1.790040315,13.42978964,14.30911756,-1649.121766,-1648.806231,-1649.116369,8.586149099,-0.146859926,4.366504512,4.219644587,2.038862022,0.490469678,37.9
00008387_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(Cl)cc(Cl)c3)N=C12,7.190394878,-21.32348251,-0.31638,0.01804,-8.609142732,0.490893656,-4.059124538,9.100036388,0.905298139,1.104608479,12.86033303,2.692840144,1.657657778,1.789598605,13.37158389,14.30867585,-1894.135895,-1893.8133,-1894.125777,8.778261583,-0.275324945,4.526793264,4.251468319,1.996444482,0.500890463,32.1
00008388_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3cc(F)c(F)c(F)c3)N=C12,3.941192865,-29.5262394,-0.31309,0.02222,-8.519617226,0.604637308,-3.957489959,9.124254534,0.858246924,1.165165842,13.05887886,2.78236565,1.657064632,1.762191861,13.37099075,14.28126911,-1272.664012,-1272.355265,-1272.647992,8.401438116,-0.435926628,4.418682372,3.982755744,1.794917804,0.557128576,35.7
00008390_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Br)cc3)N=C12,5.617771626,-20.80543518,-0.29889,0.02706,-8.133215346,0.736340484,-3.698437431,8.86955583,0.771089313,1.296866631,13.4906784,3.16876753,1.651257577,1.770394477,13.36518369,14.28947172,-3548.529171,-3548.236002,-3548.509587,7.977538927,-0.532908058,4.255223492,3.722315434,1.628073381,0.614222929,31.4
00008391_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(C(F)(F)F)cc3)N=C12,-2.135370731,-33.50938034,-0.31831,0.01518,-8.661660734,0.413069052,-4.124295841,9.074729786,0.937207861,1.06699916,12.73702559,2.640322142,1.685000066,1.785088628,13.39892618,14.30416587,-1312.018912,-1311.708115,-1312.009875,8.457221486,-0.245909422,4.351565454,4.105656032,1.936821545,0.516309829,35.6
00008392_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(Cl)cc3)N=C12,5.704402924,-20.73688316,-0.29741,0.02991,-8.092942474,0.813892974,-3.63952475,8.906835448,0.74359409,1.344819725,13.64789936,3.209040402,1.650334192,1.775601095,13.36426031,14.29467834,-1434.527087,-1434.23512,-1434.503636,7.944830824,-0.638134541,4.291482683,3.653348141,1.555051439,0.643065544,31.4
00008393_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(F)cc3)N=C12,4.936923981,-20.25707817,-0.29858,0.03614,-8.124779812,0.983419996,-3.570679908,9.108199808,0.69990532,1.428764679,13.92312469,3.177203064,1.650571834,1.778121666,13.36449795,14.29719891,-1074.169436,-1073.87556,-1074.138724,7.996777386,-0.835716517,4.416246952,3.580530435,1.451481126,0.688951432,35.3
00008394_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccc(O)cc3)N=C12,3.67910409,-18.99004745,-0.28233,0.04062,-7.682594562,1.105327068,-3.288633747,8.78792163,0.615339575,1.625118943,14.56689973,3.619388314,1.655921039,1.796946149,13.36984715,14.31602339,-1050.144712,-1049.866118,-1050.10859,7.580932772,-0.982930191,4.281931481,3.29900129,1.270852834,0.786873172,35.3
00008395_LB-C,OCC[C@@H]1C[C@@H](c2ccccc2)N2[C]N(c3ccccc3)N=C12,4.395133018,-18.74300957,-0.30002,0.03575,-8.163964228,0.97280755,-3.595578339,9.136771778,0.70748093,1.41346566,13.8729647,3.138018648,1.649698241,1.805206881,13.36362436,14.32428413,-974.912084,-974.617772,-974.881544,8.008641557,-0.831036156,4.419838856,3.5888027,1.457010679,0.686336768,35.4
00008396_LB-C,OCC[C@H]1CCN2[C]SC=C12,2.680161476,-174.2692108,-0.30842,0.04867,-8.392539988,1.324378838,-3.534080575,9.716918826,0.642679317,1.555985969,14.34023756,2.909442888,1.38873763,1.626000426,13.10266374,14.14507767,-839.614856,-839.290527,-839.566383,8.825446151,-1.319018192,5.072232171,3.753213979,1.388601182,0.720149178,23.6
00008397_LB-C,OCC[C@H]1C[C@H](C(F)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-26.52176666,-6.648510456,-0.29912,0.03429,-8.139473968,0.933078906,-3.603197531,9.072552874,0.715511534,1.39760151,13.82095186,3.162508908,1.674990486,2.716156046,13.3889166,15.23523329,-1440.285436,-1439.997244,-1440.255803,7.842107789,-0.806355416,4.324231602,3.517876186,1.430942419,0.69884014,42.9
00008399_LB-C,OCC[C@H]1C[C@H](C(O)(c2ccccc2)c2ccccc2)N2[C]SC=C12,-26.64740562,-6.157854557,-0.2952,0.03872,-8.03280528,1.053625408,-3.489589936,9.086430688,0.670078182,1.492363169,14.13164127,3.269177596,1.685314085,2.817650825,13.3992402,15.33672807,-1416.255427,-1415.970947,-1416.22259,7.741099072,-0.893540742,4.317319907,3.423779165,1.357585727,0.736601733,46.1
00008400_LB-C,OCC[C@H]1C[C@H](C(c2ccccc2)c2ccccc2)N2[C]SC=C12,-26.31641579,-6.221137524,-0.29232,0.04008,-7.954436448,1.090632912,-3.431901768,9.04506936,0.651070173,1.535932748,14.27449026,3.347546428,1.673035687,2.715135627,13.3869618,15.23421287,-1341.032394,-1340.750896,-1340.996598,7.659954677,-0.974059274,4.317006976,3.342947701,1.294334176,0.772598003,52.8
00008401_LB-C,OCC[C@H]1C[C@H](C2CCCCC2)N2[C]SC=C12,-54.87405777,157.7546234,-0.3056,0.05039,-8.31580384,1.371182446,-3.472310697,9.686986286,0.62232676,1.606872891,14.50707749,2.986179036,1.607620057,1.778329559,13.32154617,14.2974068,-1074.305874,-1073.988506,-1074.25928,8.636027595,-1.267887972,4.951957783,3.684069812,1.370404492,0.72971156,32.4
00008402_LB-C,OCC[C@H]1C[C@H](COc2ccccc2)N2[C]SC=C12,34.27857971,100.8917389,-0.3033,0.04233,-8.25321762,1.151858562,-3.550679529,9.405076182,0.670240457,1.492001847,14.13045663,3.048765256,1.587743027,1.765492895,13.30166914,14.28457014,-1185.20283,-1184.900855,-1185.164257,8.217162515,-1.049625332,4.633393924,3.583768591,1.385960003,0.721521543,31.3
00008403_LB-C,OCC[C@H]1C[C@H](Cc2ccccc2)N2[C]SC=C12,34.1241951,101.5310059,-0.30433,0.04617,-8.281245362,1.256350338,-3.512447512,9.5375957,0.646771362,1.546141432,14.30796087,3.020737514,1.572081981,1.760907099,13.2860081,14.27998435,-1109.986577,-1109.669322,-1109.941061,8.632952707,-1.238554082,4.935753395,3.697199312,1.384721,0.722167137,28.6
00008404_LB-C,OCC[C@H]1C[C@H](c2ccccc2)N2[C]SC=C12,82.20074463,17.46660614,-0.30582,0.04271,-8.321790348,1.162198894,-3.579795727,9.483989242,0.675609025,1.480146006,14.09158559,2.980192528,1.536031336,1.706301746,13.24995745,14.22537899,-1070.665547,-1070.346044,-1070.625094,8.694123934,-1.100782764,4.897453349,3.796670585,1.471653378,0.679507834,33.3
00008405_LB-C,OCC[C@H]1[C@H](CCO)N(C2CCCCC2)[C]N1C1CCCCC1,76.66926575,78.11843109,-0.27753,0.08596,-7.551979842,2.339091944,-2.606443949,9.891071786,0.343418297,2.911900759,18.78579474,3.750003034,1.777272886,2.256366751,13.491199,14.775444,-1004.475895,-1004.203384,-1004.399371,7.415405825,-2.082325174,4.7488655,2.666540326,0.748645893,1.335744988,34.3
00008406_LB-C,OCC[C@H]1[C@H](CCO)N(Cc2ccccc2)[C]N1Cc1ccccc1,-43.92351913,26.22705841,-0.29497,0.04432,-8.026546658,1.206009248,-3.410268705,9.232555906,0.629832776,1.587723023,14.44429196,3.275436218,1.727852117,1.86861162,13.44177823,14.38768887,-1075.83592,-1075.5487,-1075.794963,7.815658308,-1.11449731,4.465077809,3.350580499,1.257132592,0.795461041,31.8
00008407_LB-C,OCC[C@H]1[C@H](CCO)N(Cc2ccccn2)[C]N1Cc1ccccn1,-7.734858036,16.98343658,-0.29144,0.02711,-7.930490416,0.737701054,-3.596394681,8.66819147,0.746064202,1.34036722,13.63330119,3.37149246,1.71260617,1.90232575,13.42653228,14.421403,-1107.919977,-1107.639088,-1107.888995,7.643382935,-0.843063595,4.243223265,3.40015967,1.362299962,0.734052726,30.4
00008408_LB-C,OCC[C@H]1[C@H](CCO)N(c2c(Cl)cc(Cl)cc2Cl)[C]N1c1c(Cl)cc(Cl)cc1Cl,-10.42050457,-26.72188377,-0.30457,0.01711,-8.287776098,0.465587054,-3.911094522,8.753363152,0.873759039,1.144480291,12.99105837,3.014206778,1.686023622,2.686847029,13.39994974,15.20592428,-3754.856042,-3754.564837,-3754.84913,7.924095737,-0.188085197,4.056090467,3.86800527,1.844320891,0.542204995,39.7
00008409_LB-C,OCC[C@H]1[C@H](CCO)N(c2c(F)c(F)c(F)c(F)c2F)[C]N1c1c(F)c(F)c(F)c(F)c1F,3.226538658,-55.6652565,-0.32215,0.01707,-8.76615251,0.464498598,-4.150826956,9.230651108,0.933269182,1.07150222,12.75178951,2.535830366,1.683493449,2.342521804,13.39741956,14.86159905,-1989.675885,-1989.363423,-1989.659922,8.502528467,-0.434375578,4.468452023,4.034076444,1.82096313,0.549159938,37
00008410_LB-C,OCC[C@H]1[C@H](CCO)N(c2c(F)cccc2F)[C]N1c1c(F)cccc1F,1.368510127,15.10846233,-0.30278,0.03122,-8.239067692,0.849539908,-3.694763892,9.0886076,0.751010541,1.331539234,13.6043574,3.062915184,1.677047542,1.882812156,13.39097366,14.4018894,-1394.210985,-1393.917818,-1394.18108,7.977484504,-0.813756917,4.39562071,3.581863793,1.459378445,0.685223222,37.4
00008411_LB-C,OCC[C@H]1[C@H](CCO)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C]N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,152.2230988,-9.15678215,-0.30632,-0.00592,-8.335396048,-0.161091488,-4.248243768,8.17430456,1.103921134,0.905861813,12.20871416,2.966586828,1.794279569,1.930585926,13.50820568,14.44966317,-2345.631083,-2345.336241,-2345.645086,8.023063599,0.381041234,3.821011182,4.202052417,2.31054604,0.432798128,44
00008412_LB-C,OCC[C@H]1[C@H](CCO)N(c2cc(Cl)cc(Cl)c2)[C]N1c1cc(Cl)cc(Cl)c1,-2.452981949,16.342453,-0.30425,-0.00055,-8.27906845,-0.01496627,-4.14701736,8.26410218,1.040509459,0.961067668,12.38971431,3.022914426,1.697236065,1.863481406,13.41116218,14.38255865,-2835.656262,-2835.363083,-2835.666831,7.977811041,0.287597287,3.845106877,4.132704164,2.220906239,0.450266645,40.3
00008413_LB-C,OCC[C@H]1[C@H](CCO)N(c2cc(F)c(F)c(F)c2)[C]N1c1cc(F)c(F)c(F)c1,0.562809289,15.37265396,-0.29519,0.00944,-8.032533166,0.256875616,-3.887828775,8.289408782,0.911718373,1.09682993,12.83482997,3.26944971,1.692124369,1.8802945,13.40605048,14.39937175,-1592.720206,-1592.432377,-1592.718975,7.832230051,-0.033497233,3.932863642,3.899366409,1.93307724,0.517309903,38.4
00008414_LB-C,OCC[C@H]1[C@H](CCO)N(c2cc(F)cc(F)c2)[C]N1c1cc(F)cc(F)c1,0.640743375,15.33798409,-0.29502,0.01221,-8.027907228,0.332251194,-3.847828017,8.360158422,0.885496405,1.129310063,12.94132065,3.274075648,1.689391363,1.873390986,13.40331748,14.39246823,-1394.226723,-1393.940055,-1394.222799,7.800637615,-0.106777534,3.953707574,3.846930041,1.871518121,0.534325577,38.4
00008415_LB-C,OCC[C@H]1[C@H](CCO)N(c2ccc(Br)cc2)[C]N1c1ccc(Br)cc1,-3.39240098,16.34103394,-0.28638,0.01412,-7.792800732,0.384224968,-3.704287882,8.1770257,0.839042778,1.191834346,13.14631529,3.509182144,1.686121346,1.878590117,13.40004746,14.39766736,-6144.43685,-6144.159557,-6144.432245,7.54553074,-0.125308497,3.835419619,3.710111122,1.794448314,0.55727434,38.2
00008416_LB-C,OCC[C@H]1[C@H](CCO)N(c2ccc(C(F)(F)F)cc2)[C]N1c1ccc(C(F)(F)F)cc1,17.84773445,50.79843903,-0.29854,0.00321,-8.123691356,0.087348594,-4.018171381,8.21103995,0.983170302,1.017117786,12.5734825,3.17829152,1.741529714,1.903158595,13.45545583,14.42223584,-1671.418213,-1671.129952,-1671.422237,7.843985375,0.109498674,3.867243351,3.976742024,2.044670544,0.489076347,37.6
00008417_LB-C,OCC[C@H]1[C@H](CCO)N(c2ccc(Cl)cc2)[C]N1c1ccc(Cl)cc1,-3.263967037,16.22329903,-0.2829,0.01555,-7.69810506,0.42313727,-3.637483895,8.12124233,0.814609917,1.227581421,13.2635171,3.603877816,1.6857223,1.901258298,13.39964841,14.42033554,-1916.431922,-1916.157461,-1916.425237,7.468468055,-0.181908209,3.825188132,3.643279923,1.735011213,0.576365151,38.2
00008418_LB-C,OCC[C@H]1[C@H](CCO)N(c2ccc(F)cc2)[C]N1c1ccc(F)cc1,-3.452791691,15.7871151,-0.27921,0.02568,-7.597694994,0.698788752,-3.449453121,8.296483746,0.717094567,1.394516214,13.81083628,3.704287882,1.682144494,1.923540808,13.39607061,14.44261805,-1195.721522,-1195.449842,-1195.703572,7.392793152,-0.48844463,3.940618891,3.452174261,1.512136476,0.66131597,37.7
00008419_LB-C,OCC[C@H]1[C@H](CCO)N(c2ccc(O)cc2)[C]N1c1ccc(O)cc1,-4.976313591,15.47142506,-0.26113,0.03378,-7.105712882,0.919201092,-3.093255895,8.024913974,0.596157919,1.677407895,14.73833641,4.196269994,1.693047523,1.936617488,13.40697364,14.45569473,-1147.675392,-1147.420935,-1147.651299,6.92413121,-0.65560426,3.789867735,3.134263475,1.296035669,0.771583703,39.8
00008420_LB-C,OCC[C@H]1[C@H](CCO)N(c2ccccc2)[C]N1c1ccccc1,-4.239899158,16.18148804,-0.27234,0.03251,-7.410752676,0.884642614,-3.263055031,8.29539529,0.641773403,1.558182366,14.34743876,3.8912302,1.678186887,1.966789115,13.392113,14.48586636,-997.211417,-996.947662,-997.186561,7.177142807,-0.676366558,3.926754683,3.250388124,1.345261394,0.743349957,38.1
00008421_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)C(C(F)(F)F)=C2C(F)(F)F)cc1,30.1396904,-103.9427414,-0.30991,0.01793,-8.433084974,0.487900402,-3.972592286,8.920985376,0.884514928,1.130563169,12.94542913,2.868897902,1.604225157,1.671203708,13.31815127,14.19028095,-1512.930728,-1512.620667,-1512.920583,8.437193895,-0.276059653,4.356626774,4.080567121,1.911000057,0.523286222,34.3
00008422_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)C(C(F)(F)F)=N2)cc1,64.90581512,-114.8242264,-0.29687,0.02543,-8.078248318,0.691985902,-3.693131208,8.77023422,0.777585739,1.286031815,13.45515494,3.223734558,1.551408525,1.701561602,13.26533464,14.22063885,-1191.873957,-1191.579459,-1191.853994,8.013702877,-0.543221178,4.278462028,3.73524085,1.630495271,0.61331058,33.8
00008423_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)C(Cc3ccccc3)=C2Cc2ccccc2)cc1,-110.9384384,-45.20210648,-0.28659,0.04248,-7.798515126,1.155940272,-3.321287427,8.954455398,0.615947575,1.623514794,14.5616403,3.50346775,1.77144213,1.846516061,13.48536824,14.36559331,-1379.488285,-1379.198956,-1379.448429,7.873047151,-1.084537558,4.478792354,3.394254796,1.28616876,0.777502946,32.1
00008424_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)C(Cc3ccccc3)=N2)cc1,7.065377235,-83.09977722,-0.28249,0.0366,-7.686948386,0.99593724,-3.345505573,8.682885626,0.644509672,1.551567095,14.32574966,3.61503449,1.658266134,1.793611261,13.37219225,14.31268851,-1125.150596,-1124.872431,-1125.118313,7.569259081,-0.878465626,4.223862354,3.345396727,1.324815812,0.754821909,34.1
00008425_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)C(Cl)=C2Cl)cc1,66.19113922,-116.0575256,-0.29795,0.04241,-8.10763663,1.154035474,-3.476800578,9.261672104,0.652589625,1.53235657,14.26276526,3.194346246,1.523067016,1.660504249,13.23699313,14.17958149,-1757.948922,-1757.655272,-1757.905496,7.99062761,-1.181682256,4.586154933,3.404472677,1.263633084,0.79136896,33.9
00008426_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)C(Cl)=N2)cc1,67.29920959,-117.3702698,-0.28993,0.03562,-7.889401202,0.969270068,-3.460065567,8.85867127,0.675725138,1.479891666,14.0907517,3.412581674,1.51441883,1.67622617,13.22834495,14.19530342,-1314.383539,-1314.096399,-1314.352388,7.813481396,-0.847662321,4.330571859,3.482909537,1.400583946,0.713987907,34.1
00008427_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)C(F)=C2F)cc1,64.98440552,-114.9305954,-0.29726,0.04118,-8.088860764,1.120565452,-3.484147656,9.209426216,0.65906847,1.517293037,14.21337735,3.213122112,1.525179954,1.65712039,13.23910607,14.17619764,-1037.226055,-1036.930449,-1037.189261,8.043853108,-1.001216252,4.52253468,3.521318428,1.370877655,0.729459698,34.9
00008428_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)C(F)=N2)cc1,67.26850891,-117.2955856,-0.29046,0.03367,-7.903823244,0.916207838,-3.493807703,8.820031082,0.691986919,1.445114023,13.97672831,3.398159632,1.514958507,1.674335945,13.22888462,14.19341319,-954.028492,-953.739767,-953.999577,7.856611465,-0.786817631,4.321714548,3.534896917,1.445664224,0.691723558,34.5
00008429_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)C(c3ccccc3)=C2c2ccccc2)cc1,-31.88549805,-140.0418091,-0.28011,0.02194,-7.622185254,0.597018116,-3.512583569,8.21920337,0.75057416,1.332313385,13.60689557,3.679797622,1.729717238,3.263346859,13.44364335,15.78242411,-1300.85473,-1300.577385,-1300.841914,7.546945733,-0.348741302,3.947843518,3.599102215,1.640583865,0.609539092,34.2
00008430_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)C(c3ccccc3)=N2)cc1,11.08757591,-83.39267731,-0.28182,0.01615,-7.668716748,0.43946411,-3.614626319,8.108180858,0.805700049,1.241156683,13.30802551,3.633266128,1.632270188,1.763069219,13.3461963,14.28214646,-1085.836751,-1085.559792,-1085.828135,7.536442133,-0.234453422,3.885447778,3.650994355,1.715344092,0.582973413,34.2
00008431_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)C=C2)cc1,67.79270172,-104.5283432,-0.28645,0.04454,-7.79470553,1.211995756,-3.291354887,9.006701286,0.601386493,1.662824178,14.69052164,3.507277346,1.522329349,1.660199986,13.23625546,14.17927723,-838.741924,-838.455585,-838.700919,7.791685065,-1.115803457,4.453744261,3.337940804,1.250840659,0.79946234,35.2
00008432_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)CC2)cc1,74.99017334,-76.75715637,-0.25958,0.04043,-7.063535212,1.100156902,-2.981689155,8.163692114,0.544512832,1.836504013,15.25995539,4.238447664,1.546532284,1.88038157,13.2604584,14.39945882,-839.955861,-839.700345,-839.921963,6.952948082,-0.922412037,3.93768006,3.015268023,1.15446673,0.866200795,37.3
00008433_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)N=C2)cc1,67.32173157,-117.0979843,-0.28709,0.0351,-7.812120826,0.95512014,-3.428500343,8.767240966,0.670371366,1.491710492,14.12950138,3.48986205,1.511385534,1.683419689,13.22531165,14.20249694,-854.77963,-854.494269,-854.746107,7.765072315,-0.912207762,4.338640039,3.426432277,1.353009012,0.739093377,34.7
00008434_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)N=N2)cc1,68.08376312,-117.686615,-0.29565,0.01809,-8.04505041,0.492254226,-3.776398092,8.537304636,0.835227461,1.197278642,13.16416518,3.256932466,1.505817325,1.619745665,13.21974344,14.13882291,-870.792505,-870.495947,-870.77899,8.069758361,-0.367762071,4.218760216,3.850998145,1.757647502,0.568942293,34.6
00008435_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)[C@@H](C(F)(F)F)[C@@H]2C(F)(F)F)cc1,25.05041695,-96.29531097,-0.28023,0.03506,-7.625450622,0.954031684,-3.335709469,8.579482306,0.648463233,1.542107478,14.29473498,3.676532254,1.617814203,1.778146934,13.33174032,14.29722418,-1514.158747,-1513.882442,-1514.131009,7.518645877,-0.754789813,4.136717845,3.381928032,1.382428974,0.723364468,37
00008436_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)[C@@H](Cc3ccccc3)[C@@H]2Cc2ccccc2)cc1,-111.8713608,-25.57714462,-0.25918,0.03916,-7.052650652,1.065598424,-2.993526114,8.118249076,0.551916953,1.811866792,15.1791788,4.249332224,1.783100181,2.015369101,13.4970263,14.53444635,-1380.70353,-1380.453061,-1380.666091,6.815612147,-1.018767605,3.917189876,2.898422271,1.072305904,0.932569705,37.4
00008437_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)[C@@H](Cl)[C@@H]2Cl)cc1,68.16957092,-103.932869,-0.27949,0.01221,-7.605314186,0.332251194,-3.636531496,7.93756538,0.833023773,1.200445933,13.17454959,3.69666869,1.562646348,1.738716732,13.27657246,14.25779398,-1759.176232,-1758.900395,-1759.173397,7.505910942,-0.077144319,3.79152763,3.714383311,1.819404305,0.549630446,37.2
00008438_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)[C@@H](F)[C@@H]2F)cc1,56.87942886,-102.7067719,-0.27985,0.02802,-7.61511029,0.762463428,-3.426323431,8.377573718,0.700661829,1.427222032,13.9180669,3.686872586,1.556360448,1.729307607,13.27028656,14.24838485,-1038.470993,-1038.193245,-1038.451416,7.557911927,-0.532717578,4.045314752,3.512597175,1.525015934,0.655730853,36.5
00008439_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1,-79.75880432,-97.48851013,-0.25957,0.03037,-7.063263098,0.826410218,-3.11842644,7.889673316,0.616285559,1.622624423,14.5587211,4.238719778,1.741455012,1.974756733,13.45538113,14.49383398,-1302.064394,-1301.813554,-1302.040376,6.825707576,-0.653563405,3.739635491,3.086072085,1.273364869,0.785320864,38.2
00008440_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)[C@@H]3CCCC[C@H]32)cc1,29.24765015,29.13175964,-0.2727,0.05256,-7.42054878,1.430231184,-2.995158798,8.850779964,0.506790151,1.973203304,15.70814323,3.881434096,1.651556412,1.86942497,13.36548253,14.38850222,-996.010551,-995.743991,-995.962579,7.253470784,-1.305385281,4.279428032,2.974042752,1.033424353,0.967656701,35.3
00008441_LB-C,Oc1ccc(N2[C]N(c3ccc(O)cc3)c3ccccc32)cc1,11.3412447,-83.45368195,-0.28607,0.0363,-7.784365198,0.98777382,-3.398295689,8.772139018,0.658243877,1.519193775,14.21960918,3.517617678,1.597234299,1.732089153,13.31116041,14.2511664,-992.391186,-992.108587,-992.361705,7.689914429,-0.802219283,4.246066856,3.443847573,1.396596722,0.716026312,34.6
00008442_LB-C,Oc1ccc(N2[C]N3C(=C2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-6.890390873,-66.79675293,-0.28648,0.0464,-7.795521872,1.26260896,-3.266456456,9.058130832,0.588959134,1.697910674,14.80555765,3.506461004,1.613682728,1.767733072,13.32760884,14.28681032,-993.583431,-993.30092,-993.540175,7.687519825,-1.177056318,4.432288072,3.255231753,1.195379632,0.836554324,36.6
00008443_LB-C,Oc1ccc(N2[C]N3C(=C2C(F)(F)F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-15.69687939,-81.56932068,-0.30124,0.03515,-8.197162136,0.95648071,-3.620340713,9.153642846,0.715937201,1.396770553,13.81822745,3.10482074,1.651946654,1.75884005,13.36587277,14.2779173,-1330.681348,-1330.383615,-1330.650633,8.101731756,-0.835798151,4.468764954,3.632966803,1.476744461,0.677165228,31.4
00008444_LB-C,Oc1ccc(N2[C]N3C(=C2Cc2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-79.55278015,-94.08745575,-0.2888,0.04258,-7.85865232,1.158661412,-3.349995454,9.017313732,0.622273433,1.607010596,14.50752897,3.443330556,1.732045631,1.896399122,13.44597175,14.41547637,-1263.953996,-1263.674323,-1263.91315,7.610293872,-1.111476844,4.360885358,3.249408514,1.210609179,0.826030413,31
00008445_LB-C,Oc1ccc(N2[C]N3C(=C2Cl)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-6.109913826,-67.46090698,-0.29464,0.04631,-8.017566896,1.260159934,-3.378703481,9.27772683,0.61521736,1.625441779,14.5679582,3.28441598,1.616885642,1.792837279,13.33081176,14.31191452,-1453.188805,-1452.900168,-1453.143222,7.854216862,-1.240377246,4.547297054,3.306919808,1.202441636,0.831641196,35.6
00008446_LB-C,Oc1ccc(N2[C]N3C(=C2F)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-6.231611729,-67.5669632,-0.29255,0.04662,-7.96069507,1.268595468,-3.346049801,9.229290538,0.606549833,1.648669154,14.64411241,3.341287806,1.616375846,1.768145025,13.33030196,14.28722227,-1092.82776,-1092.539424,-1092.781519,7.84602623,-1.258282347,4.552154289,3.293871941,1.191698664,0.839138308,36
00008447_LB-C,Oc1ccc(N2[C]N3C(=C2c2ccccc2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,-34.81460571,-142.9984131,-0.28553,0.03152,-7.769671042,0.857703328,-3.455983857,8.62737437,0.692205062,1.444658606,13.97523516,3.532311834,1.709762478,1.888642607,13.42368859,14.40771985,-1224.636101,-1224.361262,-1224.612092,7.478753965,-0.653318503,4.066036234,3.412717731,1.432186243,0.698233212,39.8
00008448_LB-C,Oc1ccc(N2[C]N3C(=N2)CC[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-81.33065796,-127.7052994,-0.27983,0.0318,-7.614566062,0.86532252,-3.374621771,8.479888582,0.671475338,1.489257973,14.12146045,3.687416814,1.709407053,1.839450561,13.42333317,14.35852781,-1265.910061,-1265.634396,-1265.883505,7.501230581,-0.722625938,4.11192826,3.389302321,1.396834952,0.715904194,34.9
00008449_LB-C,Oc1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,171.134613,-41.80923843,-0.2932,-0.01118,-7.97838248,-0.304223452,-4.141302966,7.674159028,1.117411706,0.894925295,12.17285725,3.323600396,1.823790925,1.899937201,13.53771704,14.41901445,-2590.299617,-2590.010593,-2590.318046,7.864747674,0.501478891,3.681634392,4.183113282,2.376449543,0.420795806,62
00008450_LB-C,Oc1ccc(N2[C]N3C(=N2)CC[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-76.16632843,-130.3896942,-0.27702,0.03419,-7.538102028,0.930357766,-3.303872131,8.468459794,0.644483845,1.551629273,14.32595352,3.763880848,1.720001595,1.849807322,13.43392771,14.36888457,-1241.880965,-1241.60833,-1241.850849,7.418780039,-0.819498522,4.119139281,3.299640758,1.321590312,0.756664142,35.7
00008451_LB-C,Oc1ccc(N2[C]N3C(=N2)CC[C@H]3C(c2ccccc2)c2ccccc2)cc1,-77.42055511,-127.6539536,-0.28156,0.03889,-7.661641784,1.058251346,-3.301695219,8.71989313,0.62507597,1.59980554,14.48390618,3.640341092,1.707358841,1.836469068,13.42128496,14.35554631,-1166.661326,-1166.384059,-1166.625084,7.544823244,-0.986195559,4.265509401,3.279313843,1.26056448,0.793295398,32
00008452_LB-C,Oc1ccc(N2[C]N3C(=N2)CC[C@H]3C2CCCCC2)cc1,-6.129888535,146.1645508,-0.27988,0.04819,-7.615926632,1.311317366,-3.152304633,8.927243998,0.556556116,1.796764011,15.12966221,3.686056244,1.644801873,1.794294002,13.35872799,14.31337125,-899.936651,-899.659762,-899.883855,7.534537335,-1.436653074,4.485595204,3.04894213,1.036211215,0.965054214,40.8
00008453_LB-C,Oc1ccc(N2[C]N3C(=N2)CC[C@H]3COc2ccccc2)cc1,42.15267181,-36.52401733,-0.28397,0.04364,-7.727221258,1.187505496,-3.269857881,8.914726754,0.599680218,1.667555424,14.7060337,3.574761618,1.626856219,1.774075471,13.34078233,14.29315272,-1010.825747,-1010.544454,-1010.78799,7.65437634,-1.02742083,4.340898585,3.313477755,1.26461545,0.790754217,32.8
00008454_LB-C,Oc1ccc(N2[C]N3C(=N2)CC[C@H]3Cc2ccccc2)cc1,48.86598206,-26.64147568,-0.28041,0.04276,-7.630348674,1.163559464,-3.233394605,8.793908138,0.594436541,1.682265357,14.75426228,3.671634202,1.615245283,1.772720681,13.3291714,14.29179793,-935.609667,-935.332215,-935.567757,7.549857353,-1.140429774,4.345143563,3.204713789,1.181801052,0.846166111,32.5
00008455_LB-C,Oc1ccc(N2[C]N3C(=N2)CC[C@H]3c2ccccc2)cc1,56.81708145,-68.90412903,-0.28067,0.04184,-7.637423638,1.138524976,-3.249449331,8.775948614,0.601582884,1.662281336,14.68874186,3.664559238,1.581885997,1.750404161,13.29581211,14.26948141,-896.288892,-896.011226,-896.249671,7.555680592,-1.067258319,4.311469456,3.244211137,1.220570621,0.819288932,35.5
00008456_LB-C,Oc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-43.59179306,-130.4492493,-0.28357,0.03083,-7.716336698,0.838927462,-3.438704618,8.55526416,0.691076817,1.447017141,13.98296795,3.585646178,1.717931644,1.842423061,13.43185776,14.36150031,-1341.12183,-1340.841985,-1341.096015,7.614974233,-0.702462291,4.158718262,3.456255971,1.436224407,0.696270023,60.6
00008457_LB-C,Oc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,170.916275,-41.00809479,-0.29812,-0.00871,-8.112262568,-0.237011294,-4.174636931,7.875251274,1.106478568,0.90376807,12.20184953,3.189720308,1.830239651,1.900994377,13.54416577,14.42007162,-2665.511594,-2665.217586,-2665.527843,8.000369291,0.442158039,3.779105626,4.221263665,2.357577254,0.424164255,64.6
00008458_LB-C,Oc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-57.21284485,-126.9682312,-0.29057,0.03542,-7.906816498,0.963827788,-3.471494355,8.870644286,0.67927834,1.472150576,14.06537145,3.395166378,1.728294354,1.83766653,13.44222047,14.35674378,-1317.101572,-1316.814913,-1317.073221,7.800392713,-0.771470401,4.285931557,3.514461156,1.440927958,0.693997222,58.4
00008459_LB-C,Oc1ccc(N2[C]N3C(=N2)COC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-58.04093933,-124.5681458,-0.28496,0.03941,-7.754160544,1.072401274,-3.340879635,8.826561818,0.632266389,1.581611829,14.42425555,3.547822332,1.71605227,1.839517026,13.42997838,14.35859427,-1241.873413,-1241.592333,-1241.839093,7.648580312,-0.933895248,4.29123778,3.357342532,1.31334471,0.761414724,46.4
00008460_LB-C,Oc1ccc(N2[C]N3C(=N2)COC[C@@H]3C2CCCCC2)cc1,-3.1114676,149.6694641,-0.28521,0.04432,-7.760963394,1.206009248,-3.277477073,8.966972642,0.598967812,1.669538797,14.71253647,3.541019482,1.656414481,1.792466792,13.3703406,14.31154404,-975.154931,-974.872675,-975.106877,7.680580918,-1.307616616,4.494098767,3.186482151,1.129666817,0.88521676,45.4
00008461_LB-C,Oc1ccc(N2[C]N3C(=N2)COC[C@@H]3COc2ccccc2)cc1,40.03906631,-37.58400726,-0.28518,0.04538,-7.760147052,1.234853332,-3.26264686,8.995000384,0.591710066,1.690016882,14.77967675,3.541835824,1.636311253,1.781061832,13.35023737,14.30013908,-1086.039179,-1085.756681,-1085.999506,7.687166077,-1.079557872,4.383361975,3.303804103,1.245062764,0.803172361,37
00008462_LB-C,Oc1ccc(N2[C]N3C(=N2)COC[C@@H]3Cc2ccccc2)cc1,39.33822632,-25.28756142,-0.28627,0.04316,-7.789807478,1.174444024,-3.307681727,8.964251502,0.610243834,1.638689233,14.61139184,3.512175398,1.626275163,1.769663757,13.34020128,14.288741,-1010.828099,-1010.545034,-1010.782058,7.702594941,-1.252840067,4.477717504,3.224877437,1.161287472,0.861113225,38
00008463_LB-C,Oc1ccc(N2[C]N3C(=N2)COC[C@@H]3c2ccccc2)cc1,57.92615128,-63.59873199,-0.28609,0.0397,-7.784909426,1.08029258,-3.352308423,8.865202006,0.633824912,1.577722776,14.41150474,3.51707345,1.594582547,1.74892332,13.30850866,14.26800057,-971.506735,-971.223525,-971.470921,7.706540594,-0.97454908,4.340544837,3.365995757,1.305127336,0.766208762,33.1
00008464_LB-C,Oc1ccc(N2[C]N3C(=N2)CO[C@H]2Cc4ccccc4[C@H]23)cc1,4.544602394,-70.9965744,-0.28571,0.04076,-7.774569094,1.109136664,-3.332716215,8.883705758,0.625133119,1.599659289,14.48342668,3.527413782,1.605673163,1.756187038,13.31959928,14.27526428,-1009.623923,-1009.341325,-1009.587809,7.689887217,-0.9827125,4.336299858,3.353587359,1.296790875,0.771134359,36
00008465_LB-C,Oc1ccc(N2[C]N3C(=N2)C[C@@H]2CCc4ccccc4[C@@H]23)cc1,12.12718391,-35.87627411,-0.27974,0.03886,-7.612117036,1.057435004,-3.277341016,8.66955204,0.619464771,1.614296804,14.53141783,3.68986584,1.626575434,1.779798281,13.34050155,14.29887553,-973.723845,-973.44759,-973.688621,7.517285307,-0.958494354,4.23788983,3.279395477,1.268843118,0.788119497,35.1
00008466_LB-C,Oc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-16.32561684,-119.5312119,-0.27838,0.02802,-7.575109532,0.762463428,-3.406323052,8.33757296,0.695828198,1.437136355,13.9505724,3.726873344,1.692392167,1.818734456,13.40631828,14.3378117,-1301.802427,-1301.527738,-1301.779344,7.474672255,-0.628120746,4.0513965,3.423275754,1.446268822,0.691434389,47.1
00008467_LB-C,Oc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,181.3223267,-44.82568741,-0.29066,-0.01358,-7.909265524,-0.369530812,-4.139398168,7.539734712,1.136287804,0.880058729,12.12411512,3.392717352,1.80608069,1.886003238,13.5200068,14.40508048,-2626.193454,-2625.907462,-2626.213302,7.782242709,0.540091867,3.621075421,4.161167288,2.39090756,0.418251218,60.8
00008468_LB-C,Oc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-10.45864391,-126.4298096,-0.28172,0.03262,-7.665995608,0.887635868,-3.38917987,8.553631476,0.671442312,1.489331223,14.12170061,3.635987268,1.699573783,1.820030039,13.4134999,14.33910729,-1277.779926,-1277.502036,-1277.751243,7.561775946,-0.780504586,4.171140266,3.39063568,1.378089633,0.725642205,49.4
00008469_LB-C,Oc1ccc(N2[C]N3C(=N2)OC[C@@H]3C(c2ccccc2)c2ccccc2)cc1,-12.03246689,-124.4130402,-0.27988,0.03579,-7.615926632,0.973896006,-3.321015313,8.589822638,0.641988966,1.55765917,14.34572339,3.686056244,1.690618348,1.815021775,13.40454446,14.33409902,-1202.553158,-1202.277369,-1202.520586,7.504604795,-0.886329721,4.195467258,3.309137537,1.305026421,0.766268011,32.4
00008470_LB-C,Oc1ccc(N2[C]N3C(=N2)OC[C@@H]3C2CCCCC2)cc1,-11.9395628,128.216156,-0.27783,0.04844,-7.560143262,1.318120216,-3.121011523,8.878263478,0.548570841,1.822918619,15.21541377,3.741839614,1.624405996,1.771832056,13.33833211,14.2909093,-935.824139,-935.548917,-935.781948,7.489175931,-1.148076177,4.318626054,3.170549877,1.163840814,0.859224035,31.4
00008471_LB-C,Oc1ccc(N2[C]N3C(=N2)OC[C@@H]3COc2ccccc2)cc1,65.79344177,-64.22377777,-0.28274,0.04399,-7.693751236,1.197029486,-3.248360875,8.890780722,0.593415174,1.685160819,14.76375546,3.60823164,1.606250774,1.750300883,13.32017689,14.26937813,-1046.719131,-1046.438671,-1046.674297,7.631709244,-1.219995908,4.425852576,3.205856668,1.161077646,0.861268843,30.6
00008472_LB-C,Oc1ccc(N2[C]N3C(=N2)OC[C@@H]3Cc2ccccc2)cc1,56.36962509,-60.56318665,-0.28002,0.04513,-7.619736228,1.228050482,-3.195842873,8.84778671,0.577173253,1.73258202,14.91923253,3.682246648,1.592640004,1.743852055,13.30656612,14.2629293,-971.504776,-971.227814,-971.465663,7.536523767,-1.064319488,4.300421628,3.236102139,1.217596548,0.821290108,32
00008473_LB-C,Oc1ccc(N2[C]N3C(=N2)OC[C@@H]3c2ccccc2)cc1,62.698246,-91.23014832,-0.27983,0.0357,-7.614566062,0.97144698,-3.321559541,8.586013042,0.642484336,1.556458178,14.34178577,3.687416814,1.562585486,1.723410823,13.2765116,14.24248807,-932.182415,-931.905303,-932.149361,7.540605477,-0.899445616,4.220025546,3.320579931,1.306419944,0.765450654,31.4
00008474_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-93.74969482,-123.4393158,-0.29094,0.03092,-7.916884716,0.841376488,-3.537754114,8.758261204,0.714508501,1.399563474,13.82738443,3.38509816,1.737241598,1.843687264,13.45116771,14.36276451,-1603.017564,-1602.730893,-1602.991897,7.800719249,-0.698435004,4.249577127,3.551142123,1.483748853,0.673968507,47.1
00008475_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,167.9277344,-52.1508522,-0.29916,-0.01529,-8.140562424,-0.416062306,-4.278312365,7.724500118,1.184798784,0.844025174,12.00597405,3.161420452,1.844786513,1.910940737,13.55871263,14.43001798,-2927.402426,-2927.107471,-2927.425078,8.026138487,0.616392633,3.704872927,4.32126556,2.520104793,0.396808896,61.5
00008476_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-70.83835602,-115.5094681,-0.28904,0.0347,-7.865183056,0.94423558,-3.460473738,8.809418636,0.67966338,1.47131658,14.06263707,3.43679982,1.74453485,1.853145541,13.45846096,14.37222279,-1578.987255,-1578.702623,-1578.959622,7.745235205,-0.751932616,4.248583911,3.496651294,1.43889947,0.694975584,53.6
00008477_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-89.01659393,-117.268959,-0.28798,0.03223,-7.836338972,0.877023422,-3.479657775,8.713362394,0.694795974,1.439271436,13.95757257,3.465643904,1.736242959,1.848865891,13.45016907,14.36794314,-1503.766112,-1503.482446,-1503.7384,7.718948992,-0.754082317,4.236515655,3.482433338,1.431287282,0.698671757,31.9
00008478_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3C2CCCCC2)cc1,11.087883,133.3246002,-0.28689,0.03907,-7.806678546,1.063149398,-3.371764574,8.869827944,0.640869046,1.560381183,14.35464789,3.49530433,1.676341608,1.80688906,13.39026772,14.32596631,-1237.034243,-1236.750401,-1236.9871,7.723738199,-1.28282703,4.503282615,3.220455584,1.151530457,0.86840951,34.9
00008479_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3COc2ccccc2)cc1,15.06560135,-50.16679001,-0.29088,0.03426,-7.915252032,0.932262564,-3.491494734,8.847514596,0.688924293,1.451538304,13.99779122,3.386730844,1.659851714,1.786494016,13.37377783,14.30557126,-1347.928433,-1347.640423,-1347.900773,7.837155314,-0.752667324,4.294911319,3.542243995,1.460739418,0.684584798,33.7
00008480_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3Cc2ccccc2)cc1,10.30390358,-44.51018906,-0.28659,0.03944,-7.798515126,1.073217616,-3.362648755,8.871732742,0.637271601,1.56918965,14.38352769,3.50346775,1.64751516,1.786327468,13.36144127,14.30540471,-1272.710407,-1272.427074,-1272.676497,7.709887596,-0.922738574,4.316313085,3.393574511,1.334049191,0.749597546,45.7
00008481_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](C(F)(F)F)C[C@H]3c2ccccc2)cc1,25.29346085,-62.32917023,-0.28781,0.03497,-7.831713034,0.951582658,-3.440065188,8.783295692,0.673667887,1.484410968,14.10556886,3.470269842,1.617899002,1.763859729,13.33182512,14.28293697,-1233.393233,-1233.108521,-1233.362507,7.747412117,-0.836097476,4.291754797,3.45565732,1.391222015,0.718792536,35.3
00008482_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-139.1846619,-32.20719528,-0.28067,0.036,-7.637423638,0.9796104,-3.328906619,8.617034038,0.643006586,1.555194024,14.33764106,3.664559238,1.80632277,1.911933554,13.52024888,14.4310108,-1536.27942,-1536.003982,-1536.249129,7.495053593,-0.824260517,4.159657055,3.335396538,1.337234046,0.74781225,46.2
00008483_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-140.1699677,-98.56533813,-0.29299,-0.01162,-7.972668086,-0.316196468,-4.144432277,7.656471618,1.121686317,0.891514842,12.1616756,3.32931479,1.897700918,1.965812688,13.61162703,14.48488993,-2860.665552,-2860.378022,-2860.684675,7.824093842,0.520363602,3.65186512,4.172228722,2.383370133,0.419573941,57.8
00008484_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-133.0183105,-24.79033852,-0.28338,0.03684,-7.711166532,1.002467976,-3.354349278,8.713634508,0.645635244,1.548862163,14.31688116,3.590816344,1.81333783,1.9133878,13.52726395,14.43246505,-1512.254955,-1511.977191,-1512.223264,7.55834731,-0.862356477,4.210351894,3.347995416,1.331132598,0.75123996,47.5
00008485_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-130.9355927,-14.49574184,-0.28175,0.03772,-7.66681195,1.026414008,-3.320198971,8.693225958,0.634040876,1.57718538,14.40974281,3.635170926,1.806319265,1.908808778,13.52024538,14.42788602,-1437.029085,-1436.752981,-1436.996012,7.513176386,-0.899962632,4.206569509,3.306606877,1.299592104,0.769472204,45.3
00008486_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3C2CCCCC2)cc1,-35.90851974,71.80587006,-0.27971,0.03958,-7.611300694,1.077027212,-3.267136741,8.688327906,0.614282898,1.627914441,14.57606517,3.690682182,1.757609167,1.873975192,13.47153528,14.39305244,-1170.297071,-1170.021774,-1170.259956,7.491216786,-1.009951111,4.250583948,3.240632837,1.235324524,0.809503884,39.8
00008487_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3COc2ccccc2)cc1,-41.24446106,-77.53462219,-0.28087,0.0381,-7.642865918,1.03675434,-3.303055789,8.679620258,0.628493944,1.591105227,14.45538098,3.659116958,1.742357958,1.861855797,13.45628407,14.38093304,-1281.193652,-1280.917033,-1281.15807,7.527190257,-0.968236035,4.247713146,3.279477111,1.265971801,0.78990701,33.7
00008488_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3Cc2ccccc2)cc1,-47.52277756,-82.32252502,-0.28051,0.03938,-7.633069814,1.071584932,-3.280742441,8.704654746,0.618248011,1.617473866,14.54183427,3.668913062,1.734293086,1.855846455,13.4482192,14.3749237,-1205.978473,-1205.702359,-1205.941815,7.5134485,-0.997515501,4.255482,3.257966499,1.247137893,0.801835952,32.5
00008489_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cc2ccccc2)C[C@H]3c2ccccc2)cc1,-34.55703735,-99.70662689,-0.28105,0.04218,-7.64776397,1.147776852,-3.249993559,8.795540822,0.600443926,1.665434449,14.69907979,3.654218906,1.708698494,1.838020371,13.42262461,14.35709762,-1166.656829,-1166.380365,-1166.618537,7.52297249,-1.041978929,4.282475709,3.24049678,1.22602206,0.815646009,35.1
00008490_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-39.12029266,-129.0667419,-0.28612,0.02874,-7.785725768,0.782055636,-3.501835066,8.567781404,0.715637354,1.39735579,13.82014623,3.516257108,1.710081682,1.83331795,13.4240078,14.3523952,-1725.515402,-1725.233422,-1725.491673,7.673070572,-0.645699311,4.159384941,3.513685631,1.484112061,0.673803567,46.5
00008491_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,175.7493134,-47.61065674,-0.29616,-0.0157,-8.058928224,-0.42721898,-4.243073602,7.631709244,1.17953089,0.847794669,12.01833287,3.243054652,1.824500085,1.899537351,13.5384262,14.4186146,-3049.89887,-3049.607759,-3049.922036,7.921537865,0.630379292,3.645579287,4.275958579,2.507670295,0.398776507,70.9
00008492_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-58.59893799,-128.5180664,-0.28323,0.02732,-7.707084822,0.743415448,-3.481834687,8.45050027,0.717305035,1.394107041,13.80949475,3.594898054,1.717540422,1.842753772,13.43146654,14.36183102,-1701.483491,-1701.204713,-1701.463031,7.585939669,-0.556745244,4.071342457,3.514597213,1.516992699,0.659198954,57.8
00008493_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-77.38841248,-128.2814941,-0.28685,0.02806,-7.80559009,0.763551884,-3.521019103,8.569141974,0.723384883,1.382389961,13.77107866,3.496392786,1.711253531,1.830430785,13.42517965,14.34950803,-1626.267151,-1625.984831,-1626.24531,7.682322448,-0.594324187,4.138323318,3.54399913,1.517514325,0.658972362,32
00008495_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3COc2ccccc2)cc1,38.69972992,-28.19351006,-0.28576,0.03334,-7.775929664,0.907228076,-3.434350794,8.68315774,0.679174888,1.472374814,14.06610664,3.526053212,1.625992327,1.7726875,13.33991844,14.29176475,-1470.429536,-1470.147067,-1470.401896,7.686376947,-0.752123096,4.219250021,3.467126925,1.424538609,0.701981676,31
00008496_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3Cc2ccccc2)cc1,48.11519241,-31.39401436,-0.28918,0.02957,-7.868992652,0.804641098,-3.532175777,8.67363375,0.719206395,1.390421452,13.79741103,3.432990224,1.617374101,1.759255218,13.33130022,14.27833246,-1395.20924,-1394.923447,-1395.185585,7.77682764,-0.643685667,4.210256654,3.566570987,1.510647646,0.661967735,42.6
00008497_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](Cl)C[C@H]3c2ccccc2)cc1,56.48051071,-72.97124481,-0.28763,0.02658,-7.826814982,0.723279012,-3.551767985,8.550093994,0.737714453,1.355538036,13.68304085,3.475167894,1.585238513,1.740381664,13.29916463,14.25945891,-1355.894268,-1355.609978,-1355.871671,7.735928906,-0.614896006,4.175412456,3.56051645,1.518086839,0.658723845,31.4
00008498_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-39.21315002,-129.227005,-0.28646,0.02928,-7.794977644,0.796749792,-3.499113926,8.591727436,0.712534142,1.403441522,13.84009916,3.507005232,1.710000198,1.834415425,13.42392631,14.35349267,-1365.157967,-1364.875169,-1365.133642,7.695329497,-0.661917305,4.178623401,3.516706096,1.479820096,0.675757819,46.5
00008499_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,157.2330475,-49.71982193,-0.29739,-0.01529,-8.092398246,-0.416062306,-4.254230276,7.67633594,1.178848567,0.848285376,12.01994172,3.20958463,1.822325379,1.899115719,13.53625149,14.41819297,-2689.548485,-2689.25577,-2689.570391,7.965184951,0.596092928,3.684546011,4.28063894,2.486584463,0.402158067,62.4
00008500_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-59.93250275,-133.9532928,-0.28332,0.03318,-7.709533848,0.902874252,-3.403329798,8.6124081,0.672439902,1.487121745,14.11445653,3.592449028,1.719885087,1.843788705,13.4338112,14.36286595,-1341.130091,-1340.850824,-1341.102378,7.599246044,-0.754109528,4.176677786,3.422568258,1.402307537,0.713110337,50.3
00008501_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-49.64114761,-121.738678,-0.28565,0.0331,-7.77293641,0.90069734,-3.436119535,8.67363375,0.680621168,1.469246106,14.05584873,3.529046466,1.711037968,1.837092974,13.42496408,14.35617022,-1265.904112,-1265.622032,-1265.875646,7.675791712,-0.774599712,4.225195712,3.450596,1.40900133,0.709722538,54.3
00008502_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3C2CCCCC2)cc1,-4.348697186,144.4491272,-0.28664,0.03536,-7.799875696,0.962195104,-3.418840296,8.7620708,0.666992383,1.499267496,14.15427808,3.50210718,1.647395639,1.788553132,13.36132175,14.30763038,-999.179007,-998.895103,-999.149399,7.725425306,-0.805675131,4.265550218,3.459875087,1.403187749,0.712663007,35
00008503_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3COc2ccccc2)cc1,39.35026169,-43.07906723,-0.29008,0.03188,-7.893482912,0.867499432,-3.51299174,8.760982344,0.704322328,1.419804484,13.89374743,3.408499964,1.62859404,1.768664922,13.34252015,14.28774217,-1110.071238,-1109.783674,-1110.044598,7.82501903,-0.724911696,4.274965363,3.550053667,1.474033117,0.678410809,32.6
00008504_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3Cc2ccccc2)cc1,48.0606041,-31.50434113,-0.28796,0.03418,-7.835794744,0.930085652,-3.452854546,8.765880396,0.680034633,1.470513341,14.06000354,3.466188132,1.616951683,1.76330163,13.3308778,14.28237888,-1034.855508,-1034.570355,-1034.827115,7.759412344,-0.77261328,4.266012812,3.493399532,1.430356732,0.699126293,50.3
00008505_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](F)C[C@H]3c2ccccc2)cc1,56.15084076,-74.23141479,-0.28805,0.0337,-7.83824377,0.91702418,-3.460609795,8.75526795,0.683920825,1.462157554,14.03260792,3.463739106,1.584158342,1.741792655,13.29808446,14.2608699,-995.538006,-995.252717,-995.509712,7.763113095,-0.769919352,4.266516223,3.496596872,1.432807124,0.697930645,35.4
00008506_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(F)(c2ccccc2)c2ccccc2)cc1,-129.4135437,-37.95576859,-0.28032,0.03107,-7.627899648,0.845458198,-3.391220725,8.473357846,0.67861987,1.473579015,14.07005478,3.674083228,1.787046435,1.896799456,13.50097255,14.4158767,-1496.961151,-1496.686282,-1496.935995,7.479570307,-0.684529978,4.082050143,3.397520164,1.41389043,0.707268384,34.6
00008507_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,-140.8150635,-102.9667511,-0.29683,-0.00759,-8.077159862,-0.206534526,-4.141847194,7.870625336,1.089805285,0.917595109,12.24718342,3.224823014,1.880349756,1.94609496,13.59427587,14.46517221,-2821.351845,-2821.060399,-2821.360996,7.930653684,0.249011521,3.840821082,4.089832603,2.17749413,0.459243488,56.8
00008508_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(O)(c2ccccc2)c2ccccc2)cc1,-122.1437454,-36.18573761,-0.2835,0.03702,-7.7144319,1.007366028,-3.353532936,8.721797928,0.644717021,1.551068093,14.32411362,3.587550976,1.792842949,1.897485501,13.50676906,14.41656275,-1472.935104,-1472.656927,-1472.903499,7.569585618,-0.860016297,4.214800957,3.35478466,1.335125933,0.748993017,46.9
00008509_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C(c2ccccc2)c2ccccc2)cc1,-128.0536346,-35.08945465,-0.28191,0.04047,-7.671165774,1.101245358,-3.284960208,8.772411132,0.615051176,1.625880965,14.56939813,3.630817102,1.787056087,1.893243166,13.5009822,14.41232041,-1397.709496,-1397.433293,-1397.676054,7.515870314,-0.910003639,4.212936976,3.302933338,1.294746242,0.772352116,45.7
00008510_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3C2CCCCC2)cc1,-28.20737267,67.00712585,-0.27989,0.0446,-7.616198746,1.21362844,-3.201285153,8.829827186,0.580318641,1.723191242,14.88844355,3.68578413,1.733570679,1.857975156,13.44749679,14.3770524,-1130.980475,-1130.704994,-1130.939366,7.496223683,-1.118633443,4.307428563,3.18879512,1.180334644,0.847217359,31.1
00008511_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3COc2ccccc2)cc1,-26.31427002,-99.88477325,-0.28495,0.04152,-7.75388843,1.129817328,-3.312035551,8.883705758,0.617398853,1.619698506,14.54912807,3.548094446,1.717485719,1.838867935,13.43141183,14.35794518,-1241.875306,-1241.594526,-1241.836964,7.640416892,-1.043339499,4.341878195,3.298538697,1.252955178,0.798113147,32.7
00008513_LB-C,Oc1ccc(N2[C]N3C(=N2)[C@H](c2ccccc2)C[C@H]3c2ccccc2)cc1,-19.01739693,-107.4949341,-0.28203,0.04059,-7.674431142,1.104510726,-3.284960208,8.778941868,0.614593634,1.627091374,14.57336662,3.627551734,1.683530204,1.817756045,13.39745632,14.33683329,-1127.338842,-1127.061282,-1127.302798,7.552796184,-0.980807702,4.266801943,3.285994241,1.265322166,0.79031256,35.5
00008514_LB-C,Oc1ccc(N2[C]N3C=CC=CC3=N2)cc1,56.87747955,-132.1551361,-0.28649,-0.00202,-7.795793986,-0.054967028,-3.925380507,7.740826958,0.995282042,1.004740323,12.53290125,3.50618889,1.463363757,1.654301077,13.17728987,14.17337832,-702.120795,-701.836503,-702.124986,7.735983329,0.114042977,3.810970176,3.925013153,2.021234429,0.494747163,30.2
00008515_LB-C,Oc1ccc(N2[C]N3CCCC3=N2)cc1,101.3560944,-111.6854858,-0.28024,0.04748,-7.625722736,1.291997272,-3.166862732,8.917720008,0.562308502,1.778383211,15.06939817,3.67626014,1.450192606,1.667197308,13.16411872,14.18627455,-665.237479,-664.958641,-665.18374,7.587572353,-1.462313425,4.524942889,3.062629464,1.036443936,0.964837523,29.3
00008516_LB-C,Oc1ccc(N2[C]N3CCOC3=N2)cc1,73.14130402,-152.6691895,-0.27982,0.04704,-7.614293948,1.280024256,-3.167134846,8.894318204,0.563884881,1.773411618,15.05309811,3.687688928,1.41792355,1.63521688,13.13184967,14.15429413,-701.130469,-700.851479,-701.087368,7.591708486,-1.172838551,4.382273519,3.209434967,1.175243029,0.850887838,29
00008517_LB-C,Oc1ccc(N2[C]N3CCOCC3=N2)cc1,102.7123718,-108.8443298,-0.28513,0.04411,-7.758786482,1.200294854,-3.279245814,8.959081336,0.600142621,1.666270592,14.7018212,3.543196394,1.467221535,1.667573656,13.18114765,14.1866509,-740.456262,-740.172478,-740.41619,7.722159938,-1.090415221,4.406287579,3.315872358,1.247650011,0.801506825,30.2
00008518_LB-C,Oc1ccc(N2[C]N3CC[C@@H](C(F)(F)F)C3=N2)cc1,111.4711304,-75.17591095,-0.2879,0.03807,-7.83416206,1.035937998,-3.399112031,8.870100058,0.65128705,1.535421286,14.27281336,3.467820816,1.498499121,1.682464994,13.21242524,14.20154224,-1002.340874,-1002.054542,-1002.30708,7.791494585,-0.919582052,4.355538318,3.435956267,1.355262496,0.737864438,29.2
00008519_LB-C,Oc1ccc(N2[C]N3CC[C@@H](Cc4ccccc4)C3=N2)cc1,48.87576294,-26.64827156,-0.28035,0.04001,-7.62871599,1.088728114,-3.269993938,8.717444104,0.61330249,1.630516778,14.58459729,3.673266886,1.614677074,1.771967958,13.32860319,14.2910452,-935.606627,-935.329238,-935.567689,7.548143035,-1.059557493,4.303850264,3.244292771,1.222792957,0.817799934,29.2
00008520_LB-C,Oc1ccc(N2[C]N3CC[C@@H](Cl)C3=N2)cc1,101.3709106,-117.3690491,-0.28748,0.02336,-7.822733272,0.635658304,-3.593537484,8.458391576,0.763355038,1.310006419,13.53375904,3.479249604,1.452308589,1.654352476,13.1662347,14.17342972,-1124.844018,-1124.558414,-1124.823931,7.771684686,-0.546595392,4.159140039,3.612544647,1.56889149,0.637392711,29.2
00008521_LB-C,Oc1ccc(N2[C]N3CC[C@@H](F)C3=N2)cc1,101.2352295,-117.3285065,-0.28781,0.03413,-7.831713034,0.928725082,-3.451493976,8.760438116,0.679920942,1.470759229,14.06080972,3.470269842,1.453599917,1.657645274,13.16752603,14.17672252,-764.486752,-764.200201,-764.455993,7.797453881,-0.836995453,4.317224667,3.480229214,1.402752499,0.712884133,29.2
00008522_LB-C,Oc1ccc(N2[C]N3CC[C@@H](c4ccccc4)C3=N2)cc1,56.81930542,-68.90911102,-0.28082,0.0428,-7.641505348,1.16464792,-3.238428714,8.806153268,0.5954598,1.679374492,14.74478418,3.660477528,1.582240235,1.749472012,13.29616635,14.26854926,-896.287469,-896.009646,-896.247005,7.559952782,-1.10108209,4.330517436,3.229435346,1.204157795,0.830455945,29.2
00008523_LB-C,Oc1ccc(N2[C]OC(C(F)(F)F)=N2)cc1,31.67474365,-162.4622803,-0.31173,0.01384,-8.482609722,0.376605776,-4.053001973,8.859215498,0.927103816,1.078627854,12.7751519,2.819373154,1.383107575,1.554652171,13.09703369,14.07372942,-905.444217,-905.131371,-905.430001,8.512977644,-0.386837262,4.449907453,4.063070191,1.854930642,0.539103715,27.5
00008524_LB-C,Oc1ccc(N2[C]OC(Cc3ccccc3)=N2)cc1,67.3449707,-104.9743423,-0.29705,0.03531,-8.08314637,0.960834534,-3.561155918,9.043980904,0.701119983,1.426289401,13.91500914,3.218836506,1.528434716,1.679376292,13.24236083,14.19845354,-838.726818,-838.430577,-838.694524,8.061132347,-0.878764952,4.469948649,3.591183698,1.442589319,0.693197979,27.4
00008525_LB-C,Oc1ccc(N2[C]OC(Cl)=N2)cc1,49.2942543,-184.3381958,-0.30485,0.02522,-8.29539529,0.686271508,-3.804561891,8.981666798,0.805790924,1.241016708,13.30756658,3.006587586,1.318819844,1.525461594,13.03274596,14.04453884,-1027.955455,-1027.649805,-1027.922746,8.31716441,-0.890057683,4.603611046,3.713553364,1.497789284,0.667650657,27.7
00008526_LB-C,Oc1ccc(N2[C]OC(F)=N2)cc1,49.32284927,-184.2863922,-0.30681,0.02204,-8.348729634,0.599739256,-3.874495189,8.94846889,0.838786677,1.19219824,13.14750837,2.953253242,1.338598879,1.524485209,13.05252499,14.04356245,-667.601759,-667.292894,-667.580915,8.404649061,-0.567194422,4.485921741,3.91872732,1.711624131,0.584240419,27.5
00008527_LB-C,Oc1ccc(N2[C]OC(c3ccccc3)=N2)cc1,66.59147644,-120.0475235,-0.29394,-0.00111,-7.998518916,-0.030204654,-4.014361785,7.968314262,1.011198857,0.988925169,12.48104904,3.30346396,1.503821723,1.639531397,13.21774784,14.15860864,-799.41276,-799.120553,-799.418211,7.95136156,0.148329341,3.901516109,4.049845451,2.101907017,0.475758438,27.5
00008528_LB-C,Oc1ccc(N2[C]OC=N2)cc1,49.20471573,-184.1851501,-0.30178,0.0305,-8.211856292,0.8299477,-3.690954296,9.041803992,0.753342122,1.327418142,13.59084582,3.090126584,1.324545865,1.546247671,13.03847198,14.06532492,-568.351453,-568.047739,-568.32188,8.26448314,-0.804722732,4.534602936,3.729880204,1.533982857,0.651897768,27.6
00008529_LB-C,Oc1ccc(N2[C]SC(C(F)(F)F)=C2C(F)(F)F)cc1,17.28126144,-147.5056152,-0.3202,-0.00002,-8.71309028,-0.000544228,-4.356817254,8.712546052,1.089340387,0.917986711,12.24846734,2.588892596,1.462484936,1.58024513,13.17641105,14.09932238,-1549.482339,-1549.163316,-1549.485634,8.681062462,0.089661563,4.29570045,4.385362013,2.238447514,0.446738194,28.6
00008530_LB-C,Oc1ccc(N2[C]SC(Cc3ccccc3)=C2Cc2ccccc2)cc1,-44.77125549,-48.23262405,-0.29802,0.03758,-8.109541428,1.022604412,-3.543468508,9.13214584,0.687470902,1.454607021,14.00785244,3.192441448,1.674326009,3.02997501,13.38825212,15.54905226,-1416.037889,-1415.751333,-1415.997732,7.797589938,-1.09272819,4.445159064,3.352430874,1.264160923,0.791038532,27.5
00008531_LB-C,Oc1ccc(N2[C]SC(Cl)=C2Cl)cc1,45.91835785,-170.4756012,-0.31182,0.02644,-8.485058748,0.719469416,-3.882794666,9.204528164,0.818949877,1.221075951,13.24218801,2.816924128,1.349490703,1.731806767,13.06341682,14.25088401,-1794.50154,-1794.192184,-1794.47894,8.418009858,-0.61497764,4.516493749,3.901516109,1.685137719,0.593423308,28.6
00008532_LB-C,Oc1ccc(N2[C]SC(F)=C2F)cc1,42.61949158,-167.3063507,-0.31256,0.02431,-8.505195184,0.661509134,-3.921843025,9.166704318,0.838952157,1.191963084,13.14673738,2.796787692,1.352621262,1.507926439,13.06654738,14.02700368,-1073.778298,-1073.465465,-1073.756751,8.512623896,-0.586324036,4.549473966,3.96314993,1.726194884,0.579308866,29.1
00008533_LB-C,Oc1ccc(N2[C]SC(c3ccccc3)=C2c2ccccc2)cc1,-23.54744339,-69.7821579,-0.29255,0.01225,-7.96069507,0.33333965,-3.81367771,8.29403472,0.876783023,1.140533032,12.97811673,3.341287806,1.624061437,2.271674058,13.33798755,14.7907513,-1337.404997,-1337.12108,-1337.40039,7.725779054,-0.12536292,3.925570987,3.800208067,1.839424303,0.543648357,28.8
00008534_LB-C,Oc1ccc(N2[C]SC=C2)cc1,50.4184494,-170.8837433,-0.30164,0.03614,-8.208046696,0.983419996,-3.61231335,9.191466692,0.709832727,1.408782607,13.85761066,3.09393618,1.340715756,1.553530664,13.05464187,14.07260791,-875.295407,-874.994199,-875.262106,8.196291371,-0.906166831,4.551229101,3.64506227,1.459658331,0.685091832,29.3
00008535_LB-C,[C]1N(C2CCCCC2)C(Cc2ccccc2)=C(Cc2ccccc2)N1C1CCCCC1,-114.512413,56.86730576,-0.2835,0.04538,-7.7144319,1.234853332,-3.239789284,8.949285232,0.586428655,1.705237272,14.82957893,3.587550976,1.840609385,3.577805099,13.5545355,16.09688235,-1236.31999,-1236.05168,-1236.27729,7.301090734,-1.16192678,4.231508757,3.069581977,1.113353895,0.898187005,34.7
00008536_LB-C,[C]1N(C2CCCCC2)C(Cc2ccccc2)=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-82.54595947,-4.704856396,-0.28816,0.04366,-7.841237024,1.188049724,-3.32659365,9.029286748,0.612796205,1.631863891,14.58901399,3.460745852,1.774951554,2.067356269,13.48887767,14.58643351,-1192.361817,-1192.086572,-1192.321756,7.489801793,-1.090115895,4.289958844,3.199842949,1.193367497,0.837964837,39.1
00008537_LB-C,[C]1N(C2CCCCC2)C(c2ccccc2)=C(c2ccccc2)N1C1CCCCC1,-76.25960541,22.29586601,-0.27454,0.0267,-7.470617756,0.72654438,-3.372036688,8.197162136,0.693571216,1.441813006,13.96590546,3.83136512,1.801952352,1.973102657,13.51587847,14.4921799,-1157.677296,-1157.415806,-1157.658207,7.115508986,-0.519438415,3.8174737,3.298035286,1.424638072,0.701932666,41
00008538_LB-C,[C]1N(C2CCCCC2)C(c2ccccc2)=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-54.96411896,9.334070206,-0.28427,0.03289,-7.735384678,0.894982946,-3.420200866,8.630367624,0.677710063,1.475557256,14.07654072,3.566598198,1.75341598,1.924842633,13.4673421,14.44391988,-1153.044625,-1152.771895,-1153.006777,7.421365122,-1.029897067,4.225631095,3.195734027,1.208424936,0.827523473,40.8
00008539_LB-C,[C]1N(C2CCCCC2)C=C2CO[C@H]3Cc4ccccc4[C@H]3N12,7.573560238,60.51831818,-0.29672,0.05597,-8.074166608,1.523022058,-3.275572275,9.597188666,0.558985246,1.788955984,15.10406249,3.227816268,1.664190543,3.212722856,13.37811666,15.7318001,-921.990185,-921.703279,-921.937955,7.807113928,-1.421251422,4.614182675,3.192931253,1.104725442,0.90520229,32.2
00008540_LB-C,[C]1N(C2CCCCC2)C=CN1C1CCCCC1,-32.30282211,172.8263702,-0.29048,0.0973,-7.904367472,2.64766922,-2.628349126,10.55203669,0.327340557,3.054922404,19.2547113,3.397615404,1.643924521,3.37607651,13.35785064,15.89515376,-695.55479,-695.272372,-695.461632,7.684989165,-2.534959601,5.109974383,2.575014782,0.64879984,1.541307408,38.3
00008541_LB-C,[C]1N(C2CCCCC2)C=NN1C1CCCCC1,-45.91983414,164.7797394,-0.30509,0.08432,-8.301926026,2.294465248,-3.003730389,10.59639127,0.425729667,2.348908423,16.93994525,3.00005685,1.617287308,2.923681846,13.33121342,15.44275909,-711.593758,-711.292579,-711.513998,8.195502241,-2.170381264,5.182941752,3.012560488,0.875518299,1.142180581,32.2
00008542_LB-C,[C]1N(C2CCCCC2)CCN1C1CCCCC1,56.89917755,99.23112488,-0.28231,0.09845,-7.682050334,2.67896233,-2.501544002,10.36101266,0.301984111,3.311432503,20.09571571,3.619932542,1.667717101,2.103786706,13.38164322,14.62286395,-696.769969,-696.493844,-696.677592,7.513747825,-2.513707498,5.013727661,2.500020164,0.623298795,1.604366972,27.6
00008543_LB-C,[C]1N(C2CCCCC2)N=C(Cc2ccccc2)N1C1CCCCC1,82.27196503,115.1917877,-0.2981,0.05284,-8.11171834,1.437850376,-3.336933982,9.549568716,0.583017345,1.715214836,14.86229178,3.190264536,1.741987484,3.012109689,13.4559136,15.53118693,-981.965748,-981.675207,-981.915831,7.906027367,-1.358311454,4.632169411,3.273857957,1.156925079,0.864360206,32.4
00008544_LB-C,[C]1N(C2CCCCC2)N=C(c2ccccc2)N1C1CCCCC1,69.29371643,129.1994629,-0.29841,0.03438,-8.120153874,0.935527932,-3.592312971,9.055681806,0.712520203,1.403468976,13.84018917,3.181829002,1.719262438,2.964494768,13.43318855,15.48357201,-942.646548,-942.356958,-942.617547,7.880149326,-0.789157811,4.334653569,3.545495757,1.450005169,0.689652714,36.8
00008545_LB-C,[C]1N(C2CCCCC2)N=C2CC[C@@H](C(c3ccccc3)c3ccccc3)N12,-36.20646667,73.57214355,-0.29488,0.0411,-8.024097632,1.11838854,-3.452854546,9.142486172,0.652022015,1.533690545,14.26713888,3.277885244,1.748533969,2.766925154,13.46246008,15.2860024,-1095.060838,-1094.775892,-1095.024735,7.753779584,-0.982413174,4.368096379,3.385683205,1.312110559,0.762130899,47.5
00008546_LB-C,[C]1N(C2CCCCC2)N=C2CC[C@@H](C3CCCCC3)N12,59.72462845,99.17399597,-0.29998,0.08723,-8.162875772,2.373650422,-2.894612675,10.53652619,0.397606497,2.515049447,17.48466195,3.139107104,1.685461047,3.013324221,13.39938716,15.53240147,-828.333751,-828.040756,-828.252613,7.972804143,-2.207878573,5.090341358,2.882462785,0.816113412,1.225319895,36.7
00008547_LB-C,[C]1N(C2CCCCC2)N=C2CC[C@@H](COc3ccccc3)N12,13.06023693,154.7915192,-0.3049,0.05066,-8.29675586,1.378529524,-3.459113168,9.675285384,0.618351988,1.617201883,14.54094254,3.005227016,1.676885502,1.829214032,13.39081162,14.34829128,-939.232496,-938.927859,-939.181484,8.289599262,-1.388107937,4.838853599,3.450745662,1.230420117,0.812730535,26.2
00008548_LB-C,[C]1N(C2CCCCC2)N=C2CC[C@@H](Cc3ccccc3)N12,16.86349106,152.4376678,-0.30373,0.04568,-8.264918522,1.243016752,-3.510950885,9.507935274,0.648236224,1.542647515,14.29650557,3.037064354,1.669259365,2.95482436,13.38318548,15.47390161,-864.014823,-863.717507,-863.970686,8.090384602,-1.201029562,4.645707082,3.44467752,1.277071822,0.783041316,32.2
00008549_LB-C,[C]1N(C2CCCCC2)N=C2CC[C@@H](c3ccccc3)N12,-26.71471596,132.4873505,-0.30284,0.0441,-8.240700376,1.20002274,-3.520338818,9.440723116,0.656347254,1.523583733,14.23400228,3.0612825,1.63940669,2.916929822,13.3533328,15.43600707,-824.695469,-824.400197,-824.65363,8.034764501,-1.138497765,4.586631133,3.448133368,1.296117279,0.77153512,39.8
00008550_LB-C,[C]1N(C2CCCCC2)N=C2COC[C@H](C(c3ccccc3)c3ccccc3)N12,-53.91615677,15.49101448,-0.29857,0.04158,-8.124507698,1.131450012,-3.496528843,9.25595771,0.660424039,1.514178681,14.20316649,3.177475178,1.759095857,2.546872655,13.47302197,15.0659499,-1170.280323,-1169.991367,-1170.243454,7.862897298,-1.003257107,4.433077202,3.429820096,1.32680589,0.75368975,47.7
00008551_LB-C,[C]1N(C2CCCCC2)N=C2COC[C@H](C3CCCCC3)N12,59.32812119,98.04355621,-0.30456,0.08045,-8.287503984,2.18915713,-3.049173427,10.47666111,0.443722408,2.253661259,16.62766404,3.014478892,1.695403236,1.823211524,13.40932935,14.34228877,-903.545705,-903.221937,-903.472868,8.810180555,-1.981996742,5.396088649,3.414091907,1.080043742,0.925888426,39
00008552_LB-C,[C]1N(C2CCCCC2)N=C2COC[C@H](COc3ccccc3)N12,14.56236744,155.5593262,-0.30085,0.05377,-8.18654969,1.463156978,-3.361696356,9.649706668,0.585561965,1.707761194,14.83785397,3.115433186,1.684376946,1.847322275,13.39830306,14.36639952,-1014.451131,-1014.151713,-1014.398224,8.147582965,-1.43967354,4.793628253,3.353954713,1.173329639,0.852275411,42.4
00008553_LB-C,[C]1N(C2CCCCC2)N=C2COC[C@H](Cc3ccccc3)N12,15.09461594,155.0476685,-0.31018,0.04803,-8.440432052,1.306963542,-3.566734255,9.747395594,0.652563709,1.532417427,14.26296479,2.861550824,1.678119437,2.826980111,13.39204555,15.34605736,-939.235542,-938.931106,-939.189471,8.28412977,-1.253656409,4.76889309,3.515236681,1.295572021,0.77185983,28.2
00008554_LB-C,[C]1N(C2CCCCC2)N=C2COC[C@H](c3ccccc3)N12,-16.45544243,138.1923523,-0.30382,0.04519,-8.267367548,1.229683166,-3.518842191,9.497050714,0.651899771,1.533978144,14.26808181,3.034615328,1.6481971,2.772120232,13.36212321,15.29119748,-899.913377,-899.617451,-899.871097,8.052560756,-1.150497992,4.601529374,3.451031382,1.294093402,0.77274175,44.2
00008555_LB-C,[C]1N(C2CCCCC2)N=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-15.73983574,138.6588287,-0.30661,0.0422,-8.343287354,1.14832108,-3.597483137,9.491608434,0.681754047,1.466804641,14.04784405,2.958695522,1.661076197,1.782807475,13.37500231,14.30188472,-938.036652,-937.71378,-937.998025,8.785799141,-1.051094748,4.918446944,3.867352196,1.520440617,0.657704082,39.9
00008556_LB-C,[C]1N(C2CCCCC2)N=C2C[C@@H]3CCc4ccccc4[C@@H]3N12,25.90071487,154.6414185,-0.3045,0.04548,-8.2858713,1.237574472,-3.524148414,9.523445772,0.652055062,1.533612817,14.26688404,3.016111576,1.678669073,1.811331414,13.39259519,14.33040866,-902.128748,-901.810758,-902.087427,8.652953086,-1.124402259,4.888677673,3.764275413,1.449243572,0.690015136,30.6
00008557_LB-C,[C]1N(C2CCCCC2)N=C2OC[C@H](C(c3ccccc3)c3ccccc3)N12,-44.33906174,16.71016502,-0.30616,0.03523,-8.331042224,0.958657622,-3.686192301,9.289699846,0.73134837,1.367337429,13.72172682,2.970940652,1.738083371,1.825444059,13.45200949,14.3445213,-1130.958287,-1130.650985,-1130.926798,8.362117643,-0.856859775,4.609488709,3.752628934,1.52752559,0.654653517,39.8
00008558_LB-C,[C]1N(C2CCCCC2)N=C2OC[C@H](C3CCCCC3)N12,55.39630508,101.3772049,-0.3056,0.08947,-8.31580384,2.434603958,-2.940599941,10.7504078,0.402176744,2.486468983,17.39095688,2.986179036,1.670194681,1.78455788,13.3841208,14.30363513,-864.238367,-863.92764,-864.156193,8.455316688,-2.236069584,5.345693136,3.109623552,0.904443857,1.105651824,36.3
00008559_LB-C,[C]1N(C2CCCCC2)N=C2OC[C@H](COc3ccccc3)N12,-16.75207901,136.3498077,-0.31063,0.04638,-8.452677182,1.262064732,-3.595306225,9.714741914,0.665289257,1.503105589,14.16686181,2.849305694,1.66040841,2.774099443,13.37433452,15.29317669,-975.136382,-974.824378,-975.089449,8.490065646,-1.277112636,4.883589141,3.606476505,1.331671482,0.750935958,25.9
00008560_LB-C,[C]1N(C2CCCCC2)N=C2OC[C@H](Cc3ccccc3)N12,-16.62580872,137.6244049,-0.31036,0.03892,-8.445330104,1.059067688,-3.693131208,9.504397792,0.717521426,1.393686604,13.80811629,2.856652772,1.652789303,1.750566326,13.36671542,14.26964357,-899.920077,-899.6081,-899.882236,8.489330938,-1.029706587,4.759518763,3.729812175,1.461439649,0.684256788,26.8
00008561_LB-C,[C]1N(C2CCCCC2)N=C2OC[C@H](c3ccccc3)N12,-14.44651508,114.5258789,-0.30953,0.03702,-8.422744642,1.007366028,-3.707689307,9.43011067,0.728886462,1.371955788,13.73686875,2.879238234,1.622267449,2.835828707,13.33619356,15.35490595,-860.589495,-860.284868,-860.554678,8.289327148,-0.947419314,4.618373231,3.670953917,1.45894474,0.68542692,28.7
00008562_LB-C,[C]1N(C2CCCCC2)N=C2[C@H](Cc3ccccc3)C[C@@H](C(c3ccccc3)c3ccccc3)N12,-105.6049805,19.58108711,-0.30394,0.04422,-8.270632916,1.203288108,-3.533672404,9.473921024,0.659011228,1.517424829,14.21380945,3.03134996,1.842172804,1.925024831,13.55609892,14.44410208,-1365.429224,-1365.117336,-1365.389146,8.486909123,-1.090578489,4.788743806,3.698165317,1.427976445,0.700291663,36.2
00008563_LB-C,[C]1N(C2CCCCC2)N=C2[C@H](Cc3ccccc3)C[C@@H](C3CCCCC3)N12,92.97830963,87.05042267,-0.30087,0.04411,-8.187093918,1.200294854,-3.493399532,9.387388772,0.650012511,1.538431928,14.28268417,3.114888958,1.7966147,3.014468968,13.51054081,15.53354621,-1098.704597,-1098.41348,-1098.663356,7.921701134,-1.122225347,4.521963241,3.399737893,1.278008812,0.782467218,34.7
00008564_LB-C,[C]1N(C2CCCCC2)N=C2[C@H](Cc3ccccc3)C[C@@H](COc3ccccc3)N12,-64.73433685,35.38589478,-0.30105,0.04284,-8.19199197,1.165736376,-3.513127797,9.357728346,0.659458496,1.516395659,14.21043517,3.109990906,1.78289389,2.941404429,13.49682001,15.46048167,-1209.596692,-1209.30097,-1209.556696,8.047009631,-1.088347154,4.567678393,3.479331238,1.325153045,0.754629817,34.6
00008565_LB-C,[C]1N(C2CCCCC2)N=C2[C@H](Cc3ccccc3)C[C@@H](Cc3ccccc3)N12,-65.09946442,32.03632736,-0.30353,0.04629,-8.259476242,1.259615706,-3.499930268,9.519091948,0.643418088,1.55419939,14.33438001,3.042506634,1.775745756,2.946436559,13.48967187,15.4655138,-1134.386134,-1134.092421,-1134.342203,7.992341928,-1.195424013,4.593882971,3.398458957,1.257054583,0.795510405,35.8
00008566_LB-C,[C]1N(C2CCCCC2)N=C2[C@H](Cc3ccccc3)C[C@@H](c3ccccc3)N12,-37.7544632,69.89373779,-0.30422,0.04323,-8.278252108,1.176348822,-3.550951643,9.45460093,0.666831824,1.499628488,14.15546164,3.023730768,1.749667794,2.961786696,13.46359391,15.48086394,-1095.074669,-1094.779308,-1095.032848,8.037186315,-1.138007959,4.587597137,3.449589178,1.296938805,0.771046403,32.3
00008567_LB-C,[C]1N(C2CCCCC2)N=C2[C@H](c3ccccc3)C[C@@H](C(c3ccccc3)c3ccccc3)N12,-96.20343781,11.70681,-0.29498,0.04179,-8.026818772,1.137164406,-3.444827183,9.163983178,0.647471416,1.544469726,14.30247994,3.275164104,1.820324179,2.769243043,13.53425029,15.28832029,-1326.110507,-1325.827905,-1326.073853,7.689996063,-0.997406656,4.343701359,3.346294704,1.288956965,0.775821092,55.7
00008568_LB-C,[C]1N(C2CCCCC2)N=C2[C@H](c3ccccc3)C[C@@H](C3CCCCC3)N12,89.63763428,102.2428665,-0.30117,0.04859,-8.195257338,1.322201926,-3.436527706,9.517459264,0.620424125,1.611800637,14.5232338,3.106725538,1.773952797,2.999474057,13.48787891,15.5185513,-1059.394235,-1059.102552,-1059.349443,7.937102786,-1.218853029,4.577977907,3.359124879,1.232391263,0.811430615,36.1
00008569_LB-C,[C]1N(C2CCCCC2)N=C2[C@H](c3ccccc3)C[C@@H](COc3ccccc3)N12,-38.53479385,68.58100128,-0.3046,0.04818,-8.28859244,1.311045252,-3.488773594,9.599637692,0.633958363,1.577390659,14.41041585,3.013390436,1.759747765,2.930035576,13.47367388,15.44911282,-1170.2825,-1169.985955,-1170.23814,8.069404613,-1.207097704,4.638251159,3.431153454,1.269100532,0.787959641,32.2
00008570_LB-C,[C]1N(C2CCCCC2)N=C2[C@H](c3ccccc3)C[C@@H](Cc3ccccc3)N12,-38.10280228,69.31582642,-0.30828,0.04587,-8.388730392,1.248186918,-3.570271737,9.63691731,0.661354657,1.512048022,14.19618083,2.913252484,1.75271879,2.844623091,13.4666449,15.36370034,-1095.071836,-1094.774021,-1095.029884,8.103963091,-1.141572653,4.622767872,3.481195219,1.310764513,0.762913544,37.6
00008571_LB-C,[C]1N(C2CCCCC2)N=C2[C@H](c3ccccc3)C[C@@H](c3ccccc3)N12,-25.43613052,50.17433929,-0.30443,0.04296,-8.283966502,1.169001744,-3.557482379,9.452968246,0.669402485,1.493869565,14.13658021,3.018016374,1.729579229,2.914443086,13.44350534,15.43352033,-1055.754692,-1055.46007,-1055.714956,8.017077091,-1.08127219,4.549174641,3.46790245,1.321816412,0.756534713,38.2
00008572_LB-C,[C]1N(C2CCCCC2)N=NN1C1CCCCC1,-49.8033905,161.9399719,-0.3246,0.05645,-8.83282044,1.53608353,-3.648368455,10.36890397,0.641851464,1.557992863,14.34681745,2.469162436,1.616121308,2.460006945,13.33004742,14.97908419,-727.618617,-727.295566,-727.565521,8.790669981,-1.444816494,5.117743238,3.672926743,1.318001924,0.758724234,31
00008573_LB-C,[C]1N(C2CCCCC2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)N1C1CCCCC1,-115.0707397,58.34248734,-0.2748,0.04432,-7.47769272,1.206009248,-3.135841736,8.683701968,0.566204565,1.766146127,15.02927717,3.824290156,1.850966888,2.054864047,13.564893,14.57394129,-1237.519136,-1237.257831,-1237.478617,7.110474877,-1.102578717,4.106526797,3.00394808,1.098702689,0.910164333,45.9
00008574_LB-C,[C]1N(C2CCCCC2)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1C1CCCCC1,-79.67626953,18.9233017,-0.27985,0.04182,-7.61511029,1.137980748,-3.238564771,8.753091038,0.599119884,1.669115025,14.71114707,3.686872586,1.813960593,2.219488064,13.52788671,14.73856531,-1158.881592,-1158.607449,-1158.844596,7.45981483,-1.006712954,4.233263892,3.226550938,1.229622251,0.813257892,40.8
00008575_LB-C,[C]1N(C2CCCCC2)[C@@H]2CCCC[C@H]2N1C1CCCCC1,76.09331512,79.99156189,-0.27835,0.09456,-7.57429319,2.573109984,-2.500591603,10.14740317,0.308106333,3.245632733,19.87998192,3.727689686,1.750158914,3.024795447,13.46408503,15.54387269,-852.821046,-852.550247,-852.730827,7.368819909,-2.454985297,4.911902603,2.456917306,0.614470923,1.627416307,27.7
00008576_LB-C,[C]1N(C2CCCCC2)c2ccccc2N1C1CCCCC1,66.08493805,124.2399445,-0.29771,0.04196,-8.101105894,1.141790344,-3.479657775,9.242896238,0.654990488,1.526739729,14.24434966,3.200876982,1.694832508,3.184435723,13.40875862,15.70351297,-849.203931,-848.919956,-849.167089,7.727357315,-1.002522399,4.364939857,3.362417458,1.295075251,0.772155903,33.7
00008577_LB-C,[C]1N(Cc2ccccc2)C(Cc2ccccc2)=C(Cc2ccccc2)N1Cc1ccccc1,-126.3673859,-6.277861595,-0.29394,0.04306,-7.998518916,1.171722884,-3.413398016,9.1702418,0.635276925,1.574116675,14.39968163,3.30346396,1.799345288,1.944334539,13.5132714,14.46341178,-1307.663005,-1307.383971,-1307.623149,7.592905788,-1.084537558,4.338721673,3.254184115,1.220372618,0.81942186,30.9
00008578_LB-C,[C]1N(Cc2ccccc2)C(Cc2ccccc2)=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-86.64896393,-48.71740341,-0.29511,0.04219,-8.030356254,1.148048966,-3.441153644,9.17840522,0.64507603,1.550204865,14.3212834,3.271626622,1.748965473,1.907069396,13.46289159,14.42614664,-1228.042324,-1227.759796,-1228.000248,7.687982419,-1.144946866,4.416464643,3.271517776,1.211696394,0.825289243,28.3
00008579_LB-C,[C]1N(Cc2ccccc2)C(c2ccccc2)=C(c2ccccc2)N1Cc1ccccc1,-79.85160065,-63.45463562,-0.28052,0.0246,-7.633341928,0.66940044,-3.481970744,8.302742368,0.730127452,1.369623888,13.72922329,3.668640948,1.760182588,1.92234255,13.4741087,14.4414198,-1229.024451,-1228.757134,-1229.007992,7.274069814,-0.447872433,3.860971123,3.413098691,1.508589717,0.662870752,33.8
00008580_LB-C,[C]1N(Cc2ccccc2)C(c2ccccc2)=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-81.14350128,-94.32621002,-0.28647,0.03138,-7.795249758,0.853893732,-3.470678013,8.64914349,0.696346747,1.436066161,13.94706362,3.506733118,1.72716058,1.896130952,13.4410867,14.4152082,-1188.722186,-1188.447215,-1188.698024,7.482345869,-0.657481847,4.069913858,3.412432011,1.43058215,0.699016131,36.7
00008581_LB-C,[C]1N(Cc2ccccc2)C=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-23.03634071,-46.07855988,-0.30133,0.04722,-8.199611162,1.284922308,-3.457344427,9.48453347,0.630143302,1.586940615,14.44172672,3.102371714,1.638705224,3.035111974,13.35263134,15.55418922,-957.667472,-957.375981,-957.622416,7.931878197,-1.226036838,4.578957518,3.35292068,1.227580409,0.814610589,33.3
00008582_LB-C,[C]1N(Cc2ccccc2)C=CN1Cc1ccccc1,66.87747955,-50.31975555,-0.30177,0.04609,-8.211584178,1.254173426,-3.478705376,9.465757604,0.639219363,1.564408179,14.36785096,3.090398698,1.573627621,3.130315928,13.28755374,15.64939317,-766.909474,-766.61501,-766.864223,8.01277769,-1.231343061,4.622060376,3.390717314,1.243705509,0.804048863,29.6
00008583_LB-C,[C]1N(Cc2ccccc2)C=NN1Cc1ccccc1,70.87475586,-82.25595093,-0.31562,0.04268,-8.588462068,1.161382552,-3.713539758,9.74984462,0.707210118,1.414006918,13.87473929,2.713520808,1.565189878,2.655634743,13.27911599,15.17471199,-782.946005,-782.634328,-782.904242,8.481167518,-1.136429698,4.808798608,3.67236891,1.402251842,0.71313866,30.4
00008584_LB-C,[C]1N(Cc2ccccc2)CCN1Cc1ccccc1,48.14189529,-11.161973,-0.29342,0.04759,-7.984368988,1.294990526,-3.344689231,9.279359514,0.602786541,1.658962056,14.67785914,3.317613888,1.594370458,2.011606244,13.30829657,14.53068349,-768.119065,-767.832368,-768.072754,7.801426746,-1.260187145,4.530806946,3.2706198,1.180468955,0.847120965,30.5
00008585_LB-C,[C]1N(Cc2ccccc2)N=C(Cc2ccccc2)N1Cc1ccccc1,-37.15380859,-96.62264252,-0.3068,0.04195,-8.34845752,1.14151823,-3.603469645,9.48997575,0.684142606,1.46168356,14.03105386,2.953525356,1.69692659,1.788778195,13.4108527,14.30785544,-1053.319642,-1053.001253,-1053.281116,8.663810435,-1.048346396,4.856078415,3.807732019,1.492853069,0.669858287,29.1
00008586_LB-C,[C]1N(Cc2ccccc2)N=C(c2ccccc2)N1Cc1ccccc1,-22.00076294,-43.01021957,-0.30797,0.02575,-8.380294858,0.70069355,-3.839800654,9.080988408,0.811809706,1.231815772,13.27740002,2.921688018,1.670123356,2.651666559,13.38404947,15.1707438,-1014.003718,-1013.703299,-1013.984172,8.174821577,-0.531874024,4.353347801,3.821473776,1.67729096,0.596199481,29.8
00008587_LB-C,[C]1N(Cc2ccccc2)N=C2C=CC=CN12,59.99127579,-120.2454071,-0.29944,0.00714,-8.148181616,0.194289396,-3.97694611,8.342471012,0.9479266,1.054934,12.69746827,3.15380126,1.490923709,1.777134119,13.20484982,14.29621136,-666.20381,-665.905468,-666.198126,8.118303499,-0.154669598,4.136486548,3.981816951,1.916465344,0.521793939,27.7
00008588_LB-C,[C]1N(Cc2ccccc2)N=C2CCCN12,115.3780594,-55.76793671,-0.30925,0.05382,-8.41512545,1.464517548,-3.475303951,9.879642998,0.611243623,1.636008889,14.60260395,2.886857426,1.482020466,2.858533122,13.19594658,15.37761037,-629.320129,-629.013011,-629.267418,8.357110745,-1.434340105,4.895725425,3.46138532,1.223637693,0.817235368,27
00008589_LB-C,[C]1N(Cc2ccccc2)N=C2CC[C@@H](C(c3ccccc3)c3ccccc3)N12,-93.02187347,-49.98543167,-0.30106,0.04192,-8.192264084,1.140701888,-3.525781098,9.332965972,0.665979732,1.501547198,14.1617524,3.109718792,1.72468982,1.816612786,13.43861594,14.33569003,-1130.742724,-1130.428329,-1130.704277,8.555128103,-1.046196696,4.800662399,3.754465704,1.468132056,0.681137637,47.7
00008590_LB-C,[C]1N(Cc2ccccc2)N=C2CC[C@@H](C3CCCCC3)N12,26.49787331,157.7988281,-0.308,0.05415,-8.3811112,1.47349731,-3.453806945,9.85460851,0.605238777,1.652240467,14.65582146,2.920871676,1.666088631,2.873300907,13.38001475,15.39237815,-864.009804,-863.708217,-863.957921,8.206604492,-1.411809066,4.809206779,3.397397713,1.200022348,0.833317814,32.3
00008591_LB-C,[C]1N(Cc2ccccc2)N=C2CC[C@@H](COc3ccccc3)N12,20.59459305,-22.85619164,-0.30427,0.05106,-8.279612678,1.389414084,-3.445099297,9.669026762,0.613748905,1.62933081,14.58070893,3.022370198,1.646577393,1.813588663,13.36050351,14.33266591,-974.908387,-974.604481,-974.859345,8.269707728,-1.334501479,4.802104604,3.467603125,1.251979332,0.79873523,30.4
00008592_LB-C,[C]1N(Cc2ccccc2)N=C2CC[C@@H](Cc3ccccc3)N12,9.501149178,-9.962825775,-0.31007,0.04444,-8.437438798,1.209274616,-3.614082091,9.646713414,0.676996859,1.477111728,14.08163728,2.864544078,1.64179682,1.779460094,13.35572294,14.29853734,-899.691934,-899.373574,-899.649066,8.663021304,-1.166498295,4.9147598,3.748261504,1.429313423,0.699636611,28.5
00008593_LB-C,[C]1N(Cc2ccccc2)N=C2CC[C@@H](c3ccccc3)N12,51.09028625,-22.42276001,-0.30756,0.04615,-8.369138184,1.25580611,-3.556666037,9.624944294,0.657140079,1.521745565,14.22797559,2.932844692,1.608409676,2.805948563,13.32233579,15.32502581,-860.371337,-860.070375,-860.327901,8.189597367,-1.18195437,4.685775869,3.503821498,1.310003448,0.763356769,33.2
00008594_LB-C,[C]1N(Cc2ccccc2)N=C2COCCN12,107.9952469,-48.34659195,-0.31458,0.05093,-8.560162212,1.385876602,-3.587142805,9.946038814,0.646870264,1.545905038,14.30718582,2.741820664,1.498165004,1.69628459,13.21209112,14.21536184,-704.538934,-704.215992,-704.489161,8.787703939,-1.354393012,5.071048476,3.716655463,1.36199919,0.734214827,27.7
00008595_LB-C,[C]1N(Cc2ccccc2)N=C2COC[C@H](C(c3ccccc3)c3ccccc3)N12,-89.97937775,-70.8059845,-0.30286,0.03952,-8.241244604,1.075394528,-3.582925038,9.316639132,0.688947573,1.451489257,13.99763041,3.060738272,1.733957511,2.268241237,13.44788363,14.78731848,-1205.959605,-1205.666229,-1205.925519,7.983171686,-0.92752778,4.455349733,3.527821953,1.396694814,0.715976024,43.8
00008596_LB-C,[C]1N(Cc2ccccc2)N=C2COC[C@H](C3CCCCC3)N12,18.46993256,158.8579254,-0.31141,0.05038,-8.473902074,1.370910332,-3.551495871,9.844812406,0.640597423,1.561042807,14.35681712,2.828080802,1.676195345,2.746126335,13.39012146,15.26520358,-939.228274,-938.924179,-939.180018,8.274850683,-1.313113318,4.793982001,3.480868682,1.263714255,0.791318129,35.8
00008597_LB-C,[C]1N(Cc2ccccc2)N=C2COC[C@H](COc3ccccc3)N12,25.00187111,-22.19532013,-0.30256,0.04605,-8.233081184,1.25308497,-3.489998107,9.486166154,0.641992065,1.557651652,14.34569874,3.068901692,1.656886723,1.820201007,13.37081284,14.33927825,-1050.12595,-1049.824818,-1050.082147,8.194223305,-1.191940954,4.69308213,3.501141175,1.305963671,0.765718084,38.1
00008598_LB-C,[C]1N(Cc2ccccc2)N=C2COC[C@H](Cc3ccccc3)N12,20.08239555,-16.4923439,-0.30351,0.0515,-8.258932014,1.4013871,-3.428772457,9.660319114,0.608493385,1.643403238,14.62684737,3.043050862,1.646561492,2.312479845,13.36048761,14.83155709,-974.907297,-974.611129,-974.857874,8.059145915,-1.344869022,4.702007469,3.357138447,1.198464552,0.834400983,44.5
00008599_LB-C,[C]1N(Cc2ccccc2)N=C2COC[C@H](c3ccccc3)N12,40.61518097,-25.57779884,-0.3141,0.04567,-8.54710074,1.242744638,-3.652178051,9.789845378,0.681236731,1.4679185,14.05149599,2.754882136,1.619505922,2.637123404,13.33343204,15.15620065,-935.59034,-935.282602,-935.547352,8.373981813,-1.169763663,4.771872738,3.602109075,1.359549018,0.735538025,31.4
00008600_LB-C,[C]1N(Cc2ccccc2)N=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-16.26688957,-56.23455811,-0.31545,0.03653,-8.58383613,0.994032442,-3.794901844,9.577868572,0.751799834,1.330141289,13.59977404,2.718146746,1.633438661,2.682834334,13.34736478,15.20191158,-973.702674,-973.394195,-973.669764,8.394145461,-0.895527174,4.644836317,3.749309143,1.513220068,0.660842412,29.8
00008601_LB-C,[C]1N(Cc2ccccc2)N=C2C[C@@H]3CCc4ccccc4[C@@H]3N12,19.07156754,5.712159157,-0.30607,0.04747,-8.328593198,1.291725158,-3.51843402,9.620318356,0.64339752,1.554249073,14.33454291,2.973389678,1.649678699,2.801990357,13.36360481,15.3210676,-937.806374,-937.508124,-937.763354,8.11580005,-1.170634428,4.643217239,3.472582811,1.298542665,0.770094065,38.1
00008602_LB-C,[C]1N(Cc2ccccc2)N=C2OCCN12,102.8600464,-111.4160614,-0.31581,0.05235,-8.593632234,1.42451679,-3.584557722,10.01814902,0.641288826,1.559359775,14.35129906,2.708350642,1.453550023,2.647159732,13.16747614,15.16623698,-665.213158,-664.898132,-665.161728,8.572298496,-1.399482302,4.985890399,3.586408097,1.28987222,0.775270592,26.6
00008603_LB-C,[C]1N(Cc2ccccc2)N=C2OC[C@H](C(c3ccccc3)c3ccccc3)N12,-57.65785599,-122.3223877,-0.31549,0.0371,-8.584924586,1.00954294,-3.787690823,9.594467526,0.747649712,1.337524757,13.62398178,2.71705829,1.711967174,2.615594881,13.42589329,15.13467213,-1166.635405,-1166.327429,-1166.601292,8.380458126,-0.928262488,4.654360307,3.726097819,1.491483689,0.670473306,29.8
00008604_LB-C,[C]1N(Cc2ccccc2)N=C2OC[C@H](C3CCCCC3)N12,-3.959448576,149.2192688,-0.31373,0.05149,-8.537032522,1.401114986,-3.567958768,9.938147508,0.640478005,1.561333868,14.3577714,2.764950354,1.647377525,2.722968126,13.36130364,15.24204537,-899.916911,-899.608175,-899.86787,8.40113879,-1.334474267,4.867806529,3.533332262,1.282347274,0.77981996,29.1
00008605_LB-C,[C]1N(Cc2ccccc2)N=C2OC[C@H](COc3ccccc3)N12,39.1637764,-37.22623825,-0.31167,0.04556,-8.480977038,1.239751384,-3.620612827,9.720728422,0.674272373,1.483080191,14.10120573,2.821005838,1.628289953,2.673760514,13.34221607,15.19283776,-1010.801891,-1010.485722,-1010.755044,8.603401127,-1.274772456,4.939086791,3.664314335,1.359279571,0.735683829,28.2
00008606_LB-C,[C]1N(Cc2ccccc2)N=C2OC[C@H](Cc3ccccc3)N12,41.73867416,-27.36775589,-0.31524,0.03793,-8.578121736,1.032128402,-3.772996667,9.610250138,0.740641692,1.35018054,13.66547554,2.72386114,1.624362766,2.66468886,13.33828888,15.18376611,-935.585739,-935.275217,-935.549217,8.449738351,-0.993814751,4.721776551,3.7279618,1.471659981,0.679504785,28.1
00008607_LB-C,[C]1N(Cc2ccccc2)N=C2OC[C@H](c3ccccc3)N12,57.32213211,-64.13494873,-0.31562,0.03793,-8.588462068,1.032128402,-3.778166833,9.62059047,0.741874663,1.347936586,13.65811843,2.713520808,1.589029436,2.688473729,13.30295555,15.20755097,-896.265721,-895.955438,-896.230238,8.443234826,-0.965542106,4.704388466,3.73884636,1.485737435,0.673066436,29.3
00008608_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](Cc3ccccc3)CCN12,9.472402573,-9.95922184,-0.30927,0.04227,-8.415669678,1.150225878,-3.6327219,9.565895556,0.689776944,1.449744021,13.99190841,2.886313198,1.641377026,1.767069317,13.35530314,14.28614656,-899.688574,-899.370436,-899.648106,8.656980373,-1.101190935,4.879085654,3.777894719,1.462619179,0.683704969,26.9
00008609_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](Cc3ccccc3)C[C@@H](C(c3ccccc3)c3ccccc3)N12,-128.5292053,-3.462661266,-0.30508,0.04558,-8.301653912,1.240295612,-3.53067915,9.541949524,0.653204842,1.530913331,14.25803339,3.000328964,1.821899973,2.602880572,13.53582609,15.12195782,-1401.113621,-1400.820707,-1401.072149,7.97060002,-1.128511181,4.5495556,3.421044419,1.286229464,0.777466252,49.5
00008610_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](Cc3ccccc3)C[C@@H](C3CCCCC3)N12,-65.10169983,33.53197479,-0.3062,0.04414,-8.33213068,1.201111196,-3.565509742,9.533241876,0.666764773,1.499779292,14.15595607,2.969852196,1.775769695,2.864002229,13.48969581,15.38307947,-1134.380784,-1134.084887,-1134.339436,8.051771626,-1.125136967,4.588454296,3.463317329,1.307037855,0.765088782,37.8
00008611_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](Cc3ccccc3)C[C@@H](COc3ccccc3)N12,-60.04891586,-55.42059326,-0.29803,0.04047,-8.109813542,1.101245358,-3.504284092,9.2110589,0.666590407,1.500171604,14.15724233,3.192169334,1.760920445,1.895245581,13.47484656,14.41432283,-1245.27335,-1244.978739,-1245.235657,8.016777765,-1.0256793,4.521228533,3.495549233,1.35127702,0.740040706,39.3
00008612_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](Cc3ccccc3)C[C@@H](Cc3ccccc3)N12,-74.86839294,-50.21096802,-0.30945,0.04558,-8.42056773,1.240295612,-3.590136059,9.660863342,0.667076868,1.499077614,14.15365553,2.881415146,1.753174355,2.804114843,13.46710047,15.32319209,-1170.062901,-1169.761822,-1170.018924,8.192781101,-1.196675738,4.694728419,3.498052681,1.303203452,0.767339895,29.4
00008613_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](Cc3ccccc3)C[C@@H](c3ccccc3)N12,-49.42300415,-79.41416168,-0.30975,0.04404,-8.42873115,1.198390056,-3.615170547,9.627121206,0.678783294,1.473224237,14.06889159,2.873251726,1.729962635,2.821280455,13.44388875,15.3403577,-1130.740454,-1130.439271,-1130.699718,8.195611086,-1.10848359,4.652047338,3.543563748,1.349604069,0.74095805,29.2
00008614_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](c3ccccc3)CCN12,51.31344986,-22.03108025,-0.31094,0.0452,-8.461112716,1.22995528,-3.615578718,9.691067996,0.674456596,1.482675098,14.09987757,2.84087016,1.604403136,1.752761188,13.31832925,14.27183843,-860.369809,-860.050695,-860.327162,8.6835387,-1.160484576,4.922011638,3.761527062,1.437327548,0.695735639,27
00008615_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](c3ccccc3)C[C@@H](C(c3ccccc3)c3ccccc3)N12,-132.4891052,-15.99129581,-0.31084,0.04004,-8.458391576,1.089544456,-3.68442356,9.547936032,0.710885417,1.406696461,13.85077093,2.8435913,1.804553028,2.745175733,13.51847914,15.26425298,-1361.794959,-1361.494534,-1361.759227,8.174984845,-0.972317745,4.573651295,3.60133355,1.417860972,0.705287768,29.4
00008616_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](c3ccccc3)C[C@@H](C3CCCCC3)N12,-35.56578064,72.98754883,-0.30734,0.04672,-8.363151676,1.271316608,-3.545917534,9.634468284,0.652528546,1.532500005,14.26323553,2.9388312,1.753632419,2.83164515,13.46755853,15.3507224,-1095.061894,-1094.765022,-1095.018821,8.078302741,-1.172076632,4.625189686,3.453113054,1.289027107,0.775778876,37.1
00008617_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](c3ccccc3)C[C@@H](COc3ccccc3)N12,-43.20175934,-78.02555084,-0.29937,0.04361,-8.146276818,1.186689154,-3.479793832,9.332965972,0.648720093,1.54149688,14.29273305,3.155706058,1.734767175,1.862153999,13.44869329,14.38123125,-1205.953289,-1205.657743,-1205.913927,8.042220424,-1.071095127,4.556657776,3.485562649,1.333120412,0.750119788,37.4
00008618_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](c3ccccc3)C[C@@H](Cc3ccccc3)N12,-48.25712967,-79.82085419,-0.31103,0.04407,-8.463561742,1.199206398,-3.632177672,9.66276814,0.682657105,1.464864268,14.04148226,2.838421134,1.725168309,1.826730183,13.43909442,14.34580743,-1130.742134,-1130.424024,-1130.699985,8.656218454,-1.146933299,4.901575876,3.754642578,1.438041687,0.695390133,30.4
00008619_LB-C,[C]1N(Cc2ccccc2)N=C2[C@H](c3ccccc3)C[C@@H](c3ccccc3)N12,-34.56688309,-100.3750534,-0.31095,0.04236,-8.46138483,1.152674904,-3.654354963,9.614059734,0.694519826,1.439843705,13.95944883,2.840598046,1.703199734,2.784408488,13.41712585,15.30348573,-1091.422865,-1091.120424,-1091.373004,8.229843027,-1.356787615,4.793315321,3.436527706,1.231895033,0.811757474,28.7
00008620_LB-C,[C]1N(Cc2ccccc2)N=NN1Cc1ccccc1,73.69720459,-83.50138092,-0.33171,0.04089,-9.026293494,1.112674146,-3.956809674,10.13896764,0.77208762,1.295189786,13.48518063,2.275689382,1.554918571,2.039183252,13.26884469,14.5582605,-798.959077,-798.627506,-798.91862,9.022511109,-1.10089161,5.06170136,3.96080975,1.54967794,0.64529537,32
00008621_LB-C,[C]1N(Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)N1Cc1ccccc1,-143.1954498,15.49880505,-0.28886,0.04094,-7.860285004,1.114034716,-3.373125144,8.97431972,0.633918425,1.577490039,14.41074168,3.441697872,1.813944256,3.10893191,13.52787037,15.62800916,-1308.8648,-1308.587076,-1308.827392,7.557258854,-1.017924051,4.287591452,3.269667401,1.246705176,0.80211426,32.2
00008622_LB-C,[C]1N(Cc2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1Cc1ccccc1,-110.1982651,-25.0385952,-0.28719,0.04061,-7.814841966,1.105054954,-3.354893506,8.91989692,0.630910342,1.585011266,14.43540108,3.48714091,1.771049264,2.720939237,13.48497538,15.24001648,-1230.231826,-1229.955498,-1230.196778,7.519271739,-0.953705147,4.236488443,3.282783296,1.271886648,0.786233586,33.3
00008623_LB-C,[C]1N(Cc2ccccc2)[C@@H]2CCCC[C@H]2N1Cc1ccccc1,-20.94484329,59.84860229,-0.28948,0.0485,-7.877156072,1.3197529,-3.278701586,9.196908972,0.584429188,1.711071281,14.84870655,3.424826804,1.691974153,3.079330946,13.40590027,15.59840819,-924.182246,-923.901289,-924.136872,7.64523331,-1.234690064,4.439961687,3.205271623,1.156965634,0.864329908,30.1
00008624_LB-C,[C]1N(Cc2ccccc2)c2ccccc2N1Cc1ccccc1,-22.15320015,-43.42472458,-0.3055,0.03925,-8.3130827,1.06804745,-3.622517625,9.38113015,0.699416474,1.429763291,13.92639878,2.988900176,1.640796973,1.840582681,13.35472309,14.35965993,-920.561712,-920.258127,-920.5277,8.260972869,-0.925514137,4.593243503,3.667729366,1.464350703,0.682896521,28.9
00008625_LB-C,[C]1N(Cc2ccccn2)C(Cc2ccccc2)=C(Cc2ccccc2)N1Cc1ccccn1,-110.2286072,-24.79461098,-0.29422,0.02724,-8.006138108,0.741238536,-3.632449786,8.747376644,0.754208489,1.325893323,13.58584649,3.295844768,1.787335111,1.936788126,13.50126123,14.45586537,-1339.742704,-1339.463079,-1339.71449,7.608987725,-0.76774244,4.188365082,3.420622643,1.396805082,0.715919503,29.4
00008626_LB-C,[C]1N(Cc2ccccn2)C(Cc2ccccc2)=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-86.05975342,-77.77973175,-0.29026,0.02658,-7.898380964,0.723279012,-3.587550976,8.621659976,0.746406263,1.33975296,13.63128726,3.403601912,1.745031389,1.924174535,13.4589575,14.44325178,-1244.079849,-1243.80224,-1244.056863,7.554129543,-0.62548124,4.089805391,3.464324151,1.467250966,0.681546663,32
00008627_LB-C,[C]1N(Cc2ccccn2)C(c2ccccc2)=C(c2ccccc2)N1Cc1ccccn1,-82.77562714,-94.65427399,-0.2798,0.02318,-7.61374972,0.630760252,-3.491494734,8.244509972,0.739312313,1.352608339,13.67343542,3.688233156,1.744036736,1.911276095,13.45796285,14.43035334,-1261.101178,-1260.834268,-1261.084857,7.262994774,-0.444117259,3.853556017,3.409438757,1.508252714,0.663018863,27.5
00008628_LB-C,[C]1N(Cc2ccccn2)C(c2ccccc2)=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-55.93185425,-120.7972717,-0.29196,0.02826,-7.944640344,0.768994164,-3.58782309,8.713634508,0.738639801,1.353839853,13.67747311,3.357342532,1.719100476,1.873970372,13.43302659,14.39304762,-1204.765498,-1204.48491,-1204.742787,7.635192303,-0.617998105,4.126595204,3.508597099,1.491575136,0.6704322,33
00008629_LB-C,[C]1N(Cc2ccccn2)C=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-16.00079346,-55.78621292,-0.30441,0.03092,-8.283422274,0.841376488,-3.721022893,9.124798762,0.758702287,1.31804005,13.56009843,3.018560602,1.633260555,3.050461688,13.34718667,15.56953893,-973.705432,-973.410407,-973.67063,8.028043285,-0.947011143,4.487527214,3.540516071,1.396677218,0.715985044,29.2
00008630_LB-C,[C]1N(Cc2ccccn2)C=CN1Cc1ccccn1,74.13497925,-83.93293762,-0.30701,0.0317,-8.354171914,0.86260138,-3.745785267,9.216773294,0.76116157,1.313781514,13.54613622,2.947810962,1.552771658,2.982199073,13.26669777,15.50127632,-798.989721,-798.689876,-798.957849,8.159202233,-0.867281741,4.513241987,3.645960246,1.472669331,0.679039061,30.2
00008631_LB-C,[C]1N(Cc2ccccn2)C=NN1Cc1ccccn1,78.17194366,-89.09832764,-0.32125,0.02555,-8.74166225,0.69525127,-4.02320549,9.43691352,0.857599382,1.166045616,13.06176332,2.560320626,1.547649772,2.526138785,13.26157589,15.04521603,-815.025629,-814.707791,-814.99985,8.648816953,-0.701482681,4.675149817,3.973667136,1.688719199,0.59216476,29.6
00008632_LB-C,[C]1N(Cc2ccccn2)CCN1Cc1ccccn1,97.21860504,38.31024933,-0.28793,0.02675,-7.834978402,0.72790495,-3.553536726,8.562883352,0.737346449,1.356214574,13.68525897,3.467004474,1.575445643,1.803065228,13.28937176,14.32214247,-800.196562,-799.911861,-800.17078,7.747112791,-0.701564315,4.224338553,3.522774238,1.468861714,0.680799282,30
00008633_LB-C,[C]1N(Cc2ccccn2)N=C(Cc2ccccc2)N1Cc1ccccn1,0.103333443,-10.67630672,-0.30631,0.02081,-8.335123934,0.566269234,-3.88442735,8.901393168,0.847551364,1.179869496,13.10708685,2.966858942,1.681975091,2.881573433,13.39590121,15.40065068,-1085.401849,-1085.102777,-1085.383773,8.138167821,-0.491873266,4.315020544,3.823147277,1.693671554,0.59043325,27.2
00008634_LB-C,[C]1N(Cc2ccccn2)N=C(c2ccccc2)N1Cc1ccccn1,63.18563461,-32.08818054,-0.31131,0.01475,-8.471180934,0.40136815,-4.034906392,8.872549084,0.917462921,1.089962305,12.81231349,2.830801942,1.6553744,2.467884406,13.36930051,14.98696165,-1046.083037,-1045.777641,-1046.073674,8.310252714,-0.254780338,4.282516526,4.027736188,1.894056766,0.527967281,27.3
00008635_LB-C,[C]1N(Cc2ccccn2)N=C2C=CC=CN12,92.76210022,-119.9664001,-0.30298,0.00361,-8.244509972,0.098233154,-4.073138409,8.342743126,0.994304646,1.005727977,12.53613941,3.057472904,1.48054152,1.746056064,13.19446764,14.26513331,-682.24347,-681.941504,-682.241299,8.216917612,-0.059075949,4.137996781,4.078920832,2.010344139,0.497427272,26.4
00008636_LB-C,[C]1N(Cc2ccccn2)N=C2CCCN12,99.87752533,-96.47918701,-0.31206,0.03673,-8.491589484,0.999474722,-3.746057381,9.491064206,0.739271466,1.352683075,13.67368046,2.810393392,1.469726651,2.791141789,13.18365277,15.31021903,-645.35983,-645.049219,-645.322492,8.452160165,-1.016019253,4.734089709,3.718070456,1.460053439,0.684906438,25.7
00008637_LB-C,[C]1N(Cc2ccccn2)N=C2CC[C@@H](C(c3ccccc3)c3ccccc3)N12,-90.96711731,-65.772789,-0.30543,0.0301,-8.311177902,0.81906314,-3.746057381,9.130241042,0.768487154,1.301257926,13.50507588,2.990804974,1.723078336,2.864313345,13.43700445,15.38339059,-1146.78362,-1146.485939,-1146.757181,8.100316763,-0.719442205,4.409879484,3.690437279,1.544183618,0.64759138,29.1
00008638_LB-C,[C]1N(Cc2ccccn2)N=C2CC[C@@H](C3CCCCC3)N12,14.92835903,176.6943665,-0.31028,0.03635,-8.443153192,0.98913439,-3.727009401,9.432287582,0.736332462,1.358082187,13.6913822,2.858829684,1.657775007,1.756299513,13.37170112,14.27537676,-880.059192,-879.730975,-880.023297,8.931244074,-0.976753203,4.953998638,3.977245435,1.596536698,0.626355787,36.6
00008639_LB-C,[C]1N(Cc2ccccn2)N=C2CC[C@@H](COc3ccccc3)N12,36.02301407,-19.37015724,-0.30147,0.03811,-8.203420758,1.037026454,-3.583197152,9.240447212,0.69473379,1.439400262,13.95799494,3.098562118,1.636659877,1.796454832,13.35058599,14.31553208,-990.943636,-990.644075,-990.906019,8.151474195,-1.023611234,4.587542715,3.563931481,1.384358511,0.722356234,41.8
00008640_LB-C,[C]1N(Cc2ccccn2)N=C2CC[C@@H](Cc3ccccc3)N12,36.71205902,-16.90298653,-0.31217,0.03635,-8.494582738,0.98913439,-3.752724174,9.483717128,0.742479902,1.346837803,13.65451591,2.807400138,1.628479099,1.721610137,13.34240521,14.24068738,-915.731984,-915.40187,-915.695807,8.9828641,-0.984426818,4.983645459,3.999218641,1.60462355,0.62319913,29
00008641_LB-C,[C]1N(Cc2ccccn2)N=C2CC[C@@H](c3ccccc3)N12,64.86903381,-36.97442245,-0.30308,0.03198,-8.247231112,0.870220572,-3.68850527,9.117451684,0.746100533,1.340301951,13.6330872,3.054751764,1.596742485,1.808378871,13.3106686,14.32745612,-876.409788,-876.089265,-876.378891,8.721879562,-0.840750626,4.781315094,3.940564468,1.623826084,0.615829497,27.9
00008642_LB-C,[C]1N(Cc2ccccn2)N=C2COCCN12,100.2854614,-95.69680786,-0.31748,0.03407,-8.639075272,0.927092398,-3.855991437,9.56616767,0.777148722,1.286754995,13.45752598,2.662907604,1.48686262,1.662081283,13.20078873,14.18115853,-720.578774,-720.243766,-720.544126,9.116036691,-0.942820587,5.029428639,4.086608052,1.660264671,0.602313605,26.5
00008643_LB-C,[C]1N(Cc2ccccn2)N=C2COC[C@H](C(c3ccccc3)c3ccccc3)N12,-66.12965393,-128.9600525,-0.31081,0.03259,-8.457575234,0.886819526,-3.785377854,9.34439476,0.766720899,1.304255566,13.51490406,2.844407642,1.730852108,1.806552621,13.44477822,14.32562987,-1221.995973,-1221.690484,-1221.95772,8.312783375,-1.040917684,4.676850529,3.635932845,1.41334511,0.707541274,30.3
00008644_LB-C,[C]1N(Cc2ccccn2)N=C2COC[C@H](C3CCCCC3)N12,4.54155159,163.9251556,-0.31169,0.03407,-8.481521266,0.927092398,-3.777214434,9.408613664,0.758206756,1.318901464,13.5629227,2.82046161,1.668386711,2.689403918,13.38231283,15.20848116,-955.266151,-954.962537,-955.232309,8.261762,-0.920888199,4.591325099,3.6704369,1.467126238,0.681604605,42
00008645_LB-C,[C]1N(Cc2ccccn2)N=C2COC[C@H](COc3ccccc3)N12,35.4640274,-19.8186512,-0.30801,0.03032,-8.381383314,0.825049648,-3.778166833,9.206432962,0.775248388,1.289909165,13.46786737,2.920599562,1.64992043,1.797093425,13.36384655,14.31617067,-1066.162134,-1065.855316,-1066.132019,8.348947325,-0.819471311,4.584209318,3.764738007,1.54587752,0.646881779,31.1
00008646_LB-C,[C]1N(Cc2ccccn2)N=C2COC[C@H](Cc3ccccc3)N12,35.93798828,-19.25400543,-0.31544,0.03365,-8.583564016,0.91566361,-3.833950203,9.499227626,0.773703649,1.292484533,13.47631108,2.71841886,1.640115297,2.589917059,13.35404141,15.1089943,-990.949843,-990.64028,-990.916422,8.423642618,-0.909432199,4.666537409,3.757105209,1.512453273,0.661177451,31.4
00008647_LB-C,[C]1N(Cc2ccccn2)N=C2COC[C@H](c3ccccc3)N12,63.61006165,-35.90264511,-0.31659,0.03489,-8.614857126,0.949405746,-3.83272569,9.564262872,0.767951823,1.302165019,13.50804991,2.68712575,1.60923844,1.74201065,13.32316456,14.2610879,-951.62997,-951.30144,-951.595779,8.939761242,-0.930384977,4.93507311,4.004688132,1.624852021,0.61544066,30.7
00008648_LB-C,[C]1N(Cc2ccccn2)N=C2CO[C@H]3Cc4ccccc4[C@H]3N12,63.02804184,-34.59702682,-0.31837,0.03393,-8.663293418,0.923282802,-3.870005308,9.58657622,0.781141293,1.280178131,13.43596281,2.638689458,1.620022041,2.599676024,13.33394816,15.11875327,-989.747138,-989.435545,-989.713765,8.47888176,-0.908126052,4.693503906,3.785377854,1.526480619,0.655101668,32.8
00008649_LB-C,[C]1N(Cc2ccccn2)N=C2C[C@@H]3CCc4ccccc4[C@@H]3N12,3.500929117,-11.09200191,-0.31363,0.03603,-8.534311382,0.980426742,-3.77694232,9.514738124,0.749641929,1.333970207,13.61232769,2.767671494,1.639063589,2.69488226,13.3529897,15.21395951,-953.844596,-953.538024,-953.809036,8.342253321,-0.967637384,4.654945352,3.687307968,1.460408128,0.684740095,30.3
00008650_LB-C,[C]1N(Cc2ccccn2)N=C2OCCN12,104.4735641,-114.5836029,-0.31918,0.03598,-8.685334652,0.979066172,-3.85313424,9.664400824,0.768109878,1.301897071,13.5071714,2.616648224,1.441350854,1.557589064,13.15527697,14.07666631,-681.252827,-680.926112,-681.216049,8.890372551,-1.000780869,4.94557671,3.944795841,1.573265884,0.63562047,25.2
00008651_LB-C,[C]1N(Cc2ccccn2)N=C2OC[C@H](C(c3ccccc3)c3ccccc3)N12,-54.73336411,-122.8804779,-0.30872,0.03053,-8.400703408,0.830764042,-3.784969683,9.23146745,0.775932731,1.288771513,13.46413742,2.901279468,1.703407551,1.791340651,13.41733367,14.3104179,-1182.673044,-1182.357431,-1182.647465,8.588271588,-0.696040401,4.642155994,3.946115594,1.67721941,0.596224915,43.6
00008652_LB-C,[C]1N(Cc2ccccn2)N=C2OC[C@H](C3CCCCC3)N12,-14.49524879,126.3129349,-0.31485,0.03634,-8.56750929,0.988862276,-3.789323507,9.556371566,0.751277435,1.331066199,13.60280649,2.734473586,1.639014119,1.729641779,13.35294023,14.24871902,-915.955711,-915.635449,-915.919411,8.714777387,-0.98777382,4.851275603,3.863501783,1.538424865,0.650015495,34.4
00008653_LB-C,[C]1N(Cc2ccccn2)N=C2OC[C@H](COc3ccccc3)N12,40.16354752,-39.94931793,-0.31417,0.0334,-8.549005538,0.90886076,-3.820072389,9.457866298,0.771471736,1.296223768,13.48857068,2.752977338,1.61955207,2.122092969,13.33347818,14.64117021,-1026.841441,-1026.519845,-1026.808111,8.751077394,-0.906955962,4.829016678,3.922060716,1.592721799,0.627856039,26.7
00008654_LB-C,[C]1N(Cc2ccccn2)N=C2OC[C@H](Cc3ccccc3)N12,63.56695938,-36.17110062,-0.31849,0.03563,-8.666558786,0.969542182,-3.848508302,9.636100968,0.768517069,1.301207273,13.50490981,2.63542409,1.615201354,1.69624053,13.32912747,14.21531778,-951.625498,-951.304021,-951.590486,8.747839238,-0.952725537,4.850282387,3.897556851,1.56598608,0.63857528,26.8
00008655_LB-C,[C]1N(Cc2ccccn2)N=C2OC[C@H](c3ccccc3)N12,70.17300415,-83.06064606,-0.31722,0.03122,-8.632000308,0.849539908,-3.8912302,9.481540216,0.798481688,1.252376874,13.34481248,2.669982568,1.582407632,1.674398088,13.29633375,14.19347533,-912.304848,-911.983066,-912.27611,8.756138715,-0.782001213,4.769069964,3.987068751,1.666647517,0.600006894,30
00008656_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](Cc3ccccc3)CCN12,36.08117676,-16.81440926,-0.31197,0.03673,-8.489140458,0.999474722,-3.744832868,9.48861518,0.738978921,1.353218572,13.67543616,2.812842418,1.628309961,2.777800535,13.34223608,15.29687778,-915.727413,-915.419745,-915.690961,8.372077015,-0.991909953,4.681993484,3.690083531,1.45415799,0.687683186,25.3
00008657_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](Cc3ccccc3)C[C@@H](C(c3ccccc3)c3ccccc3)N12,-128.3795166,-4.322003365,-0.30713,0.03464,-8.357437282,0.942602896,-3.707417193,9.300040178,0.738972197,1.353230885,13.67547653,2.944545594,1.816164272,1.882648362,13.53009039,14.40172561,-1417.152877,-1416.835955,-1417.121647,8.623891311,-0.849812022,4.736851666,3.887039644,1.594843818,0.627020645,44.7
00008658_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](Cc3ccccc3)C[C@@H](C3CCCCC3)N12,-65.94202423,33.37445831,-0.3106,0.03646,-8.45186084,0.992127644,-3.729866598,9.443988484,0.736548168,1.357684457,13.69007819,2.850122036,1.766833762,1.838223282,13.48075988,14.35730053,-1150.430536,-1150.107529,-1150.394996,8.78947268,-0.967093156,4.878282918,3.911189762,1.567908792,0.637792201,30.7
00008659_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](Cc3ccccc3)C[C@@H](COc3ccccc3)N12,-59.78995132,-57.02013016,-0.30425,0.03329,-8.27906845,0.905867506,-3.686600472,9.184935956,0.739853991,1.351618039,13.67018859,3.022914426,1.752018002,1.88313884,13.46594412,14.40221609,-1261.316804,-1261.014614,-1261.284486,8.223012966,-0.879418025,4.551215496,3.67179747,1.481153406,0.675149513,30
00008660_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](Cc3ccccc3)C[C@@H](Cc3ccccc3)N12,-65.08170319,-56.52381134,-0.31201,0.03571,-8.490228914,0.971719094,-3.75925491,9.461948008,0.74678055,1.339081474,13.6290857,2.811753962,1.744281924,2.752355635,13.45820804,15.27143288,-1186.101029,-1185.796909,-1186.06627,8.275530968,-0.945841053,4.61068601,3.664844958,1.456517374,0.686569222,28.8
00008661_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](Cc3ccccc3)C[C@@H](c3ccccc3)N12,-41.42416,-86.4413147,-0.31033,0.03665,-8.444513762,0.99729781,-3.723607976,9.441811572,0.734247673,1.361938262,13.70402489,2.857469114,1.723491921,1.795156931,13.43741804,14.31423418,-1146.779929,-1146.456055,-1146.741319,8.813064964,-1.050632154,4.931848559,3.881216405,1.527200258,0.654792975,32.4
00008662_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](c3ccccc3)CCN12,64.87499237,-36.99118805,-0.30464,0.03253,-8.289680896,0.885186842,-3.702247027,9.174867738,0.746966247,1.338748576,13.62799424,3.01230198,1.598675785,2.984544146,13.3126019,15.50362139,-876.407131,-876.107156,-876.375607,8.162739715,-0.857812174,4.510275944,3.652463771,1.478899713,0.676178372,24.9
00008663_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](c3ccccc3)C[C@@H](C(c3ccccc3)c3ccccc3)N12,-132.4827881,-16.67482567,-0.3123,0.03383,-8.49812022,0.920561662,-3.788779279,9.418681882,0.76204126,1.312264902,13.5411638,2.803862656,1.795614745,2.719471884,13.50954086,15.23854913,-1377.835509,-1377.532822,-1377.805148,8.236537032,-0.826165315,4.531351174,3.705185858,1.514824356,0.660142541,27.8
00008664_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](c3ccccc3)C[C@@H](C3CCCCC3)N12,-34.52639008,70.39064026,-0.31103,0.03595,-8.463561742,0.97824983,-3.742655956,9.441811572,0.741778921,1.348110564,13.65868884,2.838421134,1.74654129,1.813365914,13.4604674,14.33244316,-1111.109274,-1110.788452,-1111.066289,8.730015771,-1.169682029,4.9498489,3.780166871,1.44344422,0.692787422,36.3
00008665_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](c3ccccc3)C[C@@H](COc3ccccc3)N12,-40.87919998,-85.64964294,-0.30518,0.03284,-8.304375052,0.893622376,-3.705376338,9.197997428,0.746347991,1.339857562,13.63163021,2.997607824,1.72856138,1.863674827,13.4424875,14.38275207,-1221.997835,-1221.694801,-1221.966259,8.245979388,-0.859227166,4.552603277,3.693376111,1.498156798,0.667486876,29.9
00008666_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](c3ccccc3)C[C@@H](Cc3ccccc3)N12,-41.47642517,-86.51150513,-0.31369,0.03555,-8.535944066,0.96736527,-3.784289398,9.503309336,0.753466279,1.327199409,13.59012868,2.76603881,1.720691014,1.811315221,13.43461713,14.33039247,-1146.78185,-1146.458041,-1146.747255,8.811296223,-0.941378383,4.876337303,3.93495892,1.587656958,0.629858985,29
00008667_LB-C,[C]1N(Cc2ccccn2)N=C2[C@H](c3ccccc3)C[C@@H](c3ccccc3)N12,-36.3607254,-96.9385376,-0.31323,0.03615,-8.523426822,0.98369211,-3.769867356,9.507118932,0.747434632,1.337909641,13.62524368,2.778556054,1.695313294,2.719088983,13.40923941,15.23816623,-1107.462281,-1107.15719,-1107.426137,8.301953237,-0.983528842,4.64274104,3.659212198,1.442018174,0.693472536,28.6
00008668_LB-C,[C]1N(Cc2ccccn2)N=NN1Cc1ccccn1,78.92768097,-89.37561798,-0.3412,0.02214,-9.28452968,0.602460396,-4.341034642,9.886990076,0.952998922,1.049319131,12.67905913,2.017453196,1.534001808,2.040914997,13.24792792,14.55999224,-831.038145,-830.697671,-831.014888,9.264774204,-0.63285553,4.948814867,4.315959337,1.882016755,0.531344897,28.4
00008669_LB-C,[C]1N(Cc2ccccn2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)N1Cc1ccccn1,-88.22722626,-22.07071686,-0.26989,0.03117,-7.344084746,0.848179338,-3.247952704,8.192264084,0.643851117,1.553154096,14.33095287,3.95789813,1.801158719,2.045372682,13.51508483,14.56444993,-1340.935677,-1340.678928,-1340.907203,6.986499739,-0.774817404,3.880658571,3.105841167,1.242862414,0.804594289,48
00008670_LB-C,[C]1N(Cc2ccccn2)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1Cc1ccccn1,-92.18186951,-49.99156952,-0.28424,0.03036,-7.734568336,0.826138104,-3.454215116,8.56070644,0.696881861,1.434963451,13.94344823,3.56741454,1.759268421,3.026325845,13.47319454,15.54540309,-1262.307408,-1262.033663,-1262.282304,7.448984693,-0.683114986,4.066049839,3.382934854,1.407293156,0.710584,31.1
00008671_LB-C,[C]1N(Cc2ccccn2)[C@@H]2CCCC[C@H]2N1Cc1ccccn1,14.13425541,177.5983429,-0.28544,0.02849,-7.767222016,0.775252786,-3.495984615,8.542474802,0.715361105,1.397895403,13.82191543,3.53476086,1.676484786,2.167111114,13.3904109,14.68618836,-956.248941,-955.964612,-956.222261,7.736990151,-0.726000152,4.231495151,3.505494999,1.452027564,0.688692161,27.5
00008672_LB-C,[C]1N(Cc2ccccn2)c2ccccc2N1Cc1ccccn1,63.18200684,-32.17003632,-0.30687,0.02689,-8.350362318,0.731714546,-3.809323886,9.082076864,0.798878312,1.251755098,13.3427739,2.951620558,1.62039242,2.962505273,13.33431854,15.48158252,-952.642314,-952.343644,-952.615259,8.127228838,-0.736204427,4.431716633,3.695512205,1.540803665,0.649011956,29.5
00008673_LB-C,[C]1N(c2ccccc2)C(Cc2ccccc2)=C(Cc2ccccc2)N1c1ccccc1,-110.267334,-45.67199326,-0.29332,0.0443,-7.981647848,1.20546502,-3.388091414,9.187112868,0.624742702,1.600658955,14.48670422,3.320335028,1.757001908,1.899033706,13.47092802,14.41811095,-1229.021085,-1228.741424,-1228.976831,7.609967335,-1.204213296,4.407090316,3.20287702,1.163854207,0.859214148,32
00008674_LB-C,[C]1N(c2ccccc2)C(Cc2ccccc2)=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-78.3988266,-93.91981506,-0.28952,0.04207,-7.878244528,1.144783598,-3.366730465,9.023028126,0.628108096,1.592082648,14.4585856,3.423738348,1.725365312,1.92165676,13.43929143,14.44073401,-1188.717948,-1188.440947,-1188.679088,7.537585011,-1.057435004,4.297510008,3.240075004,1.22141496,0.818722574,39.1
00008675_LB-C,[C]1N(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)N1c1ccccc1,-30.98206711,-139.6439667,-0.2912,0.02586,-7.92395968,0.703686804,-3.610136438,8.627646484,0.755309407,1.323960738,13.57951024,3.378023196,1.71272146,1.863836369,13.42664757,14.38291361,-1150.385503,-1150.107946,-1150.367784,7.55271455,-0.482158797,4.017436673,3.535277877,1.555493052,0.642882974,34.7
00008676_LB-C,[C]1N(c2ccccc2)C(c2ccccc2)=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-35.39778137,-143.1889038,-0.2902,0.0309,-7.89674828,0.84083226,-3.52795801,8.73758054,0.712238798,1.404023486,13.84200721,3.405234596,1.701860308,1.870767392,13.41578642,14.38984464,-1149.404287,-1149.12579,-1149.380602,7.578293266,-0.644502009,4.111397637,3.466895628,1.461712824,0.68412891,31.8
00008677_LB-C,[C]1N(c2ccccc2)C=C2CO[C@H]3Cc4ccccc4[C@H]3N12,-13.10548306,-69.30914307,-0.29782,0.04039,-8.104099148,1.099068446,-3.502515351,9.203167594,0.666488666,1.500400609,14.15799315,3.197883728,1.60886344,1.795445855,13.32278955,14.3145231,-918.348893,-918.057915,-918.311931,7.917918749,-1.005787767,4.461853258,3.456065491,1.338500841,0.747104499,32.3
00008678_LB-C,[C]1N(c2ccccc2)C=CN1c1ccccc1,64.71849823,-104.804512,-0.30491,0.03528,-8.297027974,0.960018192,-3.668504891,9.257046166,0.726901859,1.37570153,13.7491497,3.004954902,1.501799994,2.969908684,13.21572611,15.48898593,-688.276681,-687.980462,-688.2446,8.060533697,-0.872968923,4.46675131,3.593782387,1.445711989,0.691700704,35.5
00008679_LB-C,[C]1N(c2ccccc2)C=NN1c1ccccc1,58.50029373,-120.3469162,-0.30749,0.02633,-8.367233386,0.716476162,-3.825378612,9.083709548,0.805481585,1.241493311,13.30912919,2.93474949,1.493658061,1.674539781,13.20758418,14.19361703,-704.313767,-704.009545,-704.290678,8.278306531,-0.628284015,4.453295273,3.825011258,1.642683701,0.608759921,34.9
00008680_LB-C,[C]1N(c2ccccc2)CCN1c1ccccc1,74.25747681,-77.58215332,-0.27527,0.03137,-7.490482078,0.853621618,-3.31843023,8.344103696,0.659865912,1.515459401,14.20736552,3.811500798,1.528721663,1.90013597,13.24264778,14.41921322,-689.492429,-689.22265,-689.466879,7.341064281,-0.69525127,4.018157775,3.322906505,1.373976367,0.727814556,37.5
00008681_LB-C,[C]1N(c2ccccc2)N=C(Cc2ccccc2)N1c1ccccc1,7.279166698,-83.6554184,-0.30137,0.03135,-8.200699618,0.85307739,-3.673811114,9.053777008,0.745373345,1.341609553,13.63737436,3.101283258,1.640753722,1.784416762,13.35467984,14.30349401,-974.684738,-974.38976,-974.658316,8.026764349,-0.718979611,4.37287198,3.653892369,1.526563035,0.6550663,34.3
00008682_LB-C,[C]1N(c2ccccc2)N=C(c2ccccc2)N1c1ccccc1,9.522701263,-84.98344421,-0.29804,0.01349,-8.110085656,0.367081786,-3.871501935,8.477167442,0.8840528,1.131154157,12.94736677,3.19189722,1.614919595,1.751761024,13.32884571,14.27083827,-935.370708,-935.079193,-935.364305,7.932531271,-0.174234594,4.053382933,3.879148338,1.856201608,0.538734584,34.4
00008683_LB-C,[C]1N(c2ccccc2)N=C2CC[C@@H](C(c3ccccc3)c3ccccc3)N12,-77.68640137,-127.2789536,-0.29852,0.03579,-8.123147128,0.973896006,-3.574625561,9.097043134,0.702313252,1.423866055,13.90706386,3.178835748,1.704076176,1.845921154,13.41800229,14.3649984,-1091.428724,-1091.136495,-1091.397986,7.951960211,-0.836424013,4.394192112,3.557768099,1.440277703,0.694310547,32
00008684_LB-C,[C]1N(c2ccccc2)N=C2CC[C@@H](C3CCCCC3)N12,-6.106352329,145.0719757,-0.29679,0.04033,-8.076071406,1.097435762,-3.489317822,9.173507168,0.663614179,1.506899688,14.17930129,3.22591147,1.640131972,1.808046247,13.35405809,14.32712349,-824.706662,-824.414637,-824.64889,7.946409085,-1.572057001,4.759233043,3.187176042,1.067198331,0.937032949,34.9
00008685_LB-C,[C]1N(c2ccccc2)N=C2CC[C@@H](COc3ccccc3)N12,42.64946747,-36.01379395,-0.30174,0.03592,-8.210767836,0.977433488,-3.616667174,9.188201324,0.711797717,1.40489352,13.84485974,3.09121504,1.623156834,1.781101634,13.33708295,14.30017888,-935.593105,-935.295762,-935.542852,8.09111931,-1.367454484,4.729286897,3.361832413,1.194885975,0.836899939,32.9
00008686_LB-C,[C]1N(c2ccccc2)N=C2CC[C@@H](Cc3ccccc3)N12,51.15736771,-26.43022919,-0.29797,0.0384,-8.108180858,1.04491776,-3.531631549,9.153098618,0.681322354,1.467734023,14.05089116,3.193802018,1.608421262,1.784277344,13.32234738,14.30335459,-860.377075,-860.083846,-860.343052,7.979171611,-0.925813462,4.452492536,3.526679074,1.396685698,0.715980697,32.7
00008687_LB-C,[C]1N(c2ccccc2)N=C2CC[C@@H](c3ccccc3)N12,55.05895996,-70.87142181,-0.29921,0.03522,-8.141922994,0.958385508,-3.591768743,9.100308502,0.708811284,1.410812755,13.86426678,3.160059882,1.574715113,1.758341331,13.28864123,14.27741858,-821.056888,-820.762603,-821.025006,8.007906849,-0.867553855,4.437730352,3.570176497,1.436112518,0.696324269,31.4
00008688_LB-C,[C]1N(c2ccccc2)N=C2COC[C@H](C(c3ccccc3)c3ccccc3)N12,-56.20997238,-122.2393951,-0.30337,0.03576,-8.255122418,0.973079664,-3.641021377,9.228202082,0.718289248,1.39219681,13.80323179,3.046860458,1.71333408,1.840216236,13.42726019,14.35929348,-1166.638803,-1166.341445,-1166.609121,8.091527481,-0.807688775,4.449608128,3.641919353,1.490420751,0.670951474,38.4
00008689_LB-C,[C]1N(c2ccccc2)N=C2COC[C@H](C3CCCCC3)N12,-3.564669371,149.1755981,-0.30254,0.03721,-8.232536956,1.012536194,-3.610000381,9.24507315,0.704813393,1.418815264,13.89050413,3.06944592,1.651320144,1.798616255,13.36524626,14.3176935,-899.913526,-899.615664,-899.860017,8.105242027,-1.456054803,4.780648415,3.324593612,1.156006647,0.865046929,33.4
00008690_LB-C,[C]1N(c2ccccc2)N=C2COC[C@H](COc3ccccc3)N12,36.66219711,-36.87246704,-0.30653,0.03286,-8.341110442,0.894166604,-3.723471919,9.235277046,0.750613277,1.332243954,13.60666793,2.960872434,1.632031827,1.775013302,13.34595794,14.29409055,-1010.806972,-1010.504531,-1010.779281,8.229843027,-0.753510877,4.491676952,3.738166075,1.555531014,0.642867285,35
00008691_LB-C,[C]1N(c2ccccc2)N=C2COC[C@H](Cc3ccccc3)N12,39.68154526,-25.26740646,-0.30429,0.03542,-8.280156906,0.963827788,-3.658164559,9.243984694,0.723831139,1.38153769,13.76828437,3.02182597,1.620291122,1.770802986,13.33421724,14.28988023,-935.595421,-935.296239,-935.565839,8.141161075,-0.804967635,4.473064355,3.66809672,1.503995078,0.664895793,38.2
00008692_LB-C,[C]1N(c2ccccc2)N=C2COC[C@H](c3ccccc3)N12,57.57060623,-64.34209442,-0.3041,0.03401,-8.27498674,0.925459714,-3.674763513,9.200446454,0.733871282,1.362636778,13.70631507,3.026996136,1.58784323,1.751750295,13.30176934,14.27082754,-896.274064,-895.974712,-896.244568,8.145787013,-0.802627454,4.474207234,3.671579779,1.50646778,0.663804439,33.2
00008693_LB-C,[C]1N(c2ccccc2)N=C2CO[C@H]3Cc4ccccc4[C@H]3N12,4.423435688,-71.38002014,-0.30389,0.03478,-8.269272346,0.946412492,-3.661429927,9.215684838,0.727350671,1.374852653,13.74636653,3.03271053,1.598899795,1.757252731,13.31282591,14.27632998,-934.391228,-934.092359,-934.361466,8.132643907,-0.809865687,4.471254797,3.66138911,1.499106048,0.667064216,36
00008694_LB-C,[C]1N(c2ccccc2)N=C2C[C@@H]3CCc4ccccc4[C@@H]3N12,11.61958122,-36.01052094,-0.29713,0.03526,-8.085323282,0.959473964,-3.562924659,9.044797246,0.701753272,1.425002262,13.91078907,3.216659594,1.618284129,1.793041664,13.33221024,14.31211891,-898.491274,-898.199538,-898.459671,7.93854499,-0.859961874,4.399253432,3.539291558,1.423717106,0.702386728,35
00008695_LB-C,[C]1N(c2ccccc2)N=C2OC[C@H](C(c3ccccc3)c3ccccc3)N12,-12.47208118,-123.5850906,-0.29655,0.03657,-8.06954067,0.995120898,-3.537209886,9.064661568,0.690144562,1.448971788,13.98937653,3.232442206,1.686793061,1.821219492,13.40071918,14.34029674,-1127.319052,-1127.028514,-1127.289767,7.905945733,-0.796885849,4.351415791,3.554529942,1.451789913,0.688804896,45.6
00008696_LB-C,[C]1N(c2ccccc2)N=C2OC[C@H](C3CCCCC3)N12,-11.97858334,127.7629471,-0.2938,0.04093,-7.99470932,1.113762602,-3.440473359,9.108471922,0.64977183,1.539001776,14.2845525,3.307273556,1.617839556,1.784063046,13.33176567,14.30314029,-860.601423,-860.311763,-860.565872,7.882054124,-0.967392481,4.424723303,3.457330821,1.350721343,0.740345153,31.1
00008697_LB-C,[C]1N(c2ccccc2)N=C2OC[C@H](COc3ccccc3)N12,65.41904449,-64.61291504,-0.29456,0.04023,-8.015389984,1.094714622,-3.460337681,9.110104606,0.65717889,1.521655694,14.22768093,3.286592892,1.59681569,1.767416247,13.3107418,14.28649349,-971.486143,-971.195514,-971.451267,7.908421971,-0.949024786,4.428723378,3.479698592,1.367019484,0.731518469,31.1
00008698_LB-C,[C]1N(c2ccccc2)N=C2OC[C@H](Cc3ccccc3)N12,56.71079254,-60.77788544,-0.29532,0.03855,-8.036070648,1.04899947,-3.493535589,9.085070118,0.671694921,1.48877112,14.11986424,3.265912228,1.586134756,1.754884818,13.30006087,14.27396206,-896.272295,-895.981588,-896.239725,7.91054446,-0.886275298,4.398409879,3.512134581,1.402221445,0.713154119,32.2
00008699_LB-C,[C]1N(c2ccccc2)N=C2OC[C@H](c3ccccc3)N12,62.20259857,-92.03799438,-0.29576,0.03101,-8.048043664,0.843825514,-3.602109075,8.891869178,0.7296098,1.370595625,13.73240927,3.253939212,1.554123827,1.734822031,13.26804994,14.25389928,-856.950035,-856.658529,-856.921303,7.932286368,-0.781837945,4.357062157,3.575224212,1.466840236,0.681737503,33.6
00008700_LB-C,[C]1N(c2ccccc2)N=C2[C@H](Cc3ccccc3)C[C@@H](C(c3ccccc3)c3ccccc3)N12,-139.1629028,-25.94350052,-0.29961,0.03318,-8.152807554,0.902874252,-3.624966651,9.055681806,0.725532517,1.378297977,13.75766251,3.149175322,1.804107083,1.912822001,13.5180332,14.43189925,-1361.792409,-1361.500868,-1361.766034,7.933238767,-0.717700675,4.325469721,3.607769046,1.504576188,0.664638991,51.7
00008701_LB-C,[C]1N(c2ccccc2)N=C2[C@H](Cc3ccccc3)C[C@@H](C3CCCCC3)N12,-35.50727463,72.18748474,-0.29741,0.03576,-8.092942474,0.973079664,-3.559931405,9.066022138,0.698934517,1.430749198,13.92963121,3.209040402,1.75284595,1.881864753,13.46677206,14.400942,-1095.074804,-1094.784057,-1095.043775,7.911632916,-0.844342531,4.377987723,3.533645193,1.426071649,0.701227039,42
00008702_LB-C,[C]1N(c2ccccc2)N=C2[C@H](Cc3ccccc3)C[C@@H](COc3ccccc3)N12,-43.0775032,-78.17976379,-0.30203,0.0349,-8.218659142,0.94967786,-3.634490641,9.168337002,0.720388126,1.388140593,13.78993291,3.083323734,1.738245457,1.862285736,13.45217157,14.38136298,-1205.962964,-1205.667272,-1205.934916,8.046193289,-0.763225347,4.404709318,3.641483971,1.505253191,0.664340063,31
00008703_LB-C,[C]1N(c2ccccc2)N=C2[C@H](Cc3ccccc3)C[C@@H](Cc3ccccc3)N12,-48.21708679,-81.28935242,-0.29788,0.03884,-8.105731832,1.056890776,-3.524420528,9.162622608,0.67783759,1.475279646,14.07563054,3.196251044,1.728597285,1.864621342,13.4425234,14.38369859,-1130.744989,-1130.453744,-1130.711987,7.925184193,-0.898030623,4.411607408,3.513576785,1.399175027,0.714706867,32.4
00008704_LB-C,[C]1N(c2ccccc2)N=C2[C@H](Cc3ccccc3)C[C@@H](c3ccccc3)N12,-35.75839233,-100.150383,-0.29957,0.03461,-8.151719098,0.941786554,-3.604966272,9.093505652,0.714563905,1.399454958,13.82702865,3.150263778,1.704099517,1.844419045,13.41802563,14.36349629,-1091.426857,-1091.134161,-1091.398093,7.964667934,-0.78270871,4.373688322,3.590979612,1.47417164,0.678347061,31.4
00008705_LB-C,[C]1N(c2ccccc2)N=C2[C@H](c3ccccc3)C[C@@H](C(c3ccccc3)c3ccccc3)N12,-120.7374954,-40.98830795,-0.29688,0.03671,-8.078520432,0.998930494,-3.539794969,9.077450926,0.690179904,1.44889759,13.98913326,3.223462444,1.780731233,1.904221853,13.49465735,14.4232991,-1322.473234,-1322.184107,-1322.439882,7.867550448,-0.907554613,4.38755253,3.479997917,1.380084389,0.724593371,46.8
00008706_LB-C,[C]1N(c2ccccc2)N=C2[C@H](c3ccccc3)C[C@@H](C3CCCCC3)N12,-27.86264038,67.38496399,-0.29725,0.03903,-8.08858865,1.062060942,-3.513263854,9.150649592,0.674434246,1.482724234,14.10003867,3.213394226,1.72856708,1.867287911,13.4424932,14.38636516,-1055.747892,-1055.457148,-1055.715653,7.911551282,-0.877268325,4.394409803,3.517141479,1.407502342,0.710478391,31.2
00008707_LB-C,[C]1N(c2ccccc2)N=C2[C@H](c3ccccc3)C[C@@H](COc3ccccc3)N12,-26.04451561,-100.4495392,-0.30192,0.03487,-8.215665888,0.948861518,-3.633402185,9.164527406,0.720255986,1.388395265,13.79076789,3.086316988,1.713819882,1.845107717,13.427746,14.36418496,-1166.642994,-1166.347166,-1166.614847,8.049894039,-0.765919276,4.407906658,3.641987382,1.504577243,0.664638525,30.8
00008708_LB-C,[C]1N(c2ccccc2)N=C2[C@H](c3ccccc3)C[C@@H](Cc3ccccc3)N12,-34.79204178,-100.3507996,-0.2971,0.03932,-8.08450694,1.069952248,-3.507277346,9.154459188,0.67185806,1.48840962,14.11867901,3.217475936,1.703290848,1.846624428,13.41721696,14.36570167,-1091.424338,-1091.133925,-1091.391117,7.902544308,-0.903989919,4.403267114,3.499277194,1.390438119,0.719197774,45.3
00008709_LB-C,[C]1N(c2ccccc2)N=C2[C@H](c3ccccc3)C[C@@H](c3ccccc3)N12,-18.96330833,-108.0717087,-0.2997,0.0342,-8.15525658,0.93062988,-3.61231335,9.08588646,0.718081158,1.39260025,13.80455452,3.146726296,1.677443054,1.823950375,13.39136917,14.34302762,-1052.107168,-1051.814053,-1052.078334,7.976069511,-0.784613508,4.380341509,3.595728002,1.475827836,0.67758581,31.4
00008710_LB-C,[C]1N(c2ccccc2)N=NN1c1ccccc1,57.64373779,-122.0983124,-0.31799,0.01278,-8.652953086,0.347761692,-4.152595697,9.000714778,0.957926756,1.043921149,12.66136109,2.64902979,1.487987036,1.6073666,13.20191315,14.12644385,-720.326178,-720.008563,-720.31712,8.642748811,-0.246480861,4.444614836,4.198133975,1.982660987,0.504372662,34.7
00008711_LB-C,[C]1N(c2ccccc2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)N1c1ccccc1,-112.5051651,-27.0465641,-0.27188,0.03147,-7.398235432,0.856342758,-3.270946337,8.25457819,0.648070058,1.543043051,14.29780239,3.903747444,1.776200068,2.017056917,13.49012618,14.53613416,-1230.237889,-1229.977011,-1230.21567,7.098855609,-0.604610097,3.851732853,3.247122756,1.368709435,0.73061526,40.5
00008712_LB-C,[C]1N(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1c1ccccc1,-80.05726624,-98.80168915,-0.27516,0.02627,-7.487488824,0.714843478,-3.386322673,8.202332302,0.699019549,1.430575156,13.92906059,3.814494052,1.730639148,1.98173102,13.44456526,14.50080827,-1151.600559,-1151.336369,-1151.582467,7.188979766,-0.492308649,3.840644207,3.348335559,1.45956647,0.68513495,38.3
00008713_LB-C,[C]1N(c2ccccc2)[C@@H]2CCCC[C@H]2N1c1ccccc1,28.63250351,28.2930584,-0.28106,0.0411,-7.648036084,1.11838854,-3.264823772,8.766424624,0.607948777,1.644875419,14.63167412,3.653946792,1.636584868,1.927676067,13.35051098,14.44675331,-845.546776,-845.273886,-845.511531,7.425718946,-0.959065793,4.19239237,3.233326577,1.246829952,0.802033989,36.1
00008714_LB-C,[C]1N(c2ccccc2)c2ccccc2N1c1ccccc1,12.14535618,-85.71381378,-0.29894,0.03302,-8.134575916,0.898520428,-3.618027744,9.033096344,0.72456466,1.380139076,13.76369881,3.16740696,1.578872416,1.757882813,13.29279853,14.27696006,-841.924958,-841.631151,-841.898327,7.9948998,-0.724666793,4.359783297,3.635116503,1.51545055,0.659869766,34.9
00008715_LB-C,[C]1N2C=CC=CC2=NN1C1CCCCC1,65.10955048,33.73258972,-0.29729,0.00905,-8.089677106,0.24626317,-3.921706968,8.335940276,0.922498544,1.08401255,12.79280639,3.21230577,1.530180214,1.799367172,13.24410633,14.31844442,-630.528762,-630.232539,-630.521167,8.060642542,-0.206670583,4.133656563,3.92698598,1.865324157,0.53609985,25.3
00008716_LB-C,[C]1N2C=CC=CC2=NN1c1ccccc1,56.25283051,-132.2331848,-0.29933,-0.00479,-8.145188362,-0.130342606,-4.137765484,8.014845756,1.06808688,0.936253425,12.30835733,3.156794514,1.45230019,1.616914797,13.1662263,14.13599204,-626.887732,-626.590217,-626.894299,8.095799671,0.178697264,3.958551204,4.137248467,2.162006249,0.462533353,30.2
00008717_LB-C,[C]1N2CCCC2=NN1C1CCCCC1,-75.8989563,125.6642914,-0.30405,0.0842,-8.27362617,2.29119988,-2.991213145,10.56482605,0.423450232,2.36155261,16.981401,3.028356706,1.556069181,3.026507169,13.2699953,15.54558441,-593.644381,-593.341797,-593.551134,8.233734258,-2.537381416,5.385557837,2.848176421,0.753135438,1.327782427,24.5
00008718_LB-C,[C]1N2CCCC2=NN1c1ccccc1,98.91378784,-118.5458221,-0.29789,0.03987,-8.106003946,1.084918518,-3.510542714,9.190922464,0.67043924,1.491559473,14.12900624,3.19597893,1.442435725,1.681314467,13.15636184,14.20039171,-590.004925,-589.70993,-589.946568,8.027226943,-1.58797567,4.807601306,3.219625637,1.078083287,0.92757212,29.3
00008719_LB-C,[C]1N2CCOC2=NN1C1CCCCC1,-87.56803131,133.3247223,-0.30924,0.08818,-8.414853336,2.399501252,-3.007676042,10.81435459,0.418245726,2.390938957,17.07774826,2.88712954,1.523892946,1.641379719,13.23781906,14.16045697,-629.535932,-629.218638,-629.429679,8.634013952,-2.891292884,5.762653418,2.871360534,0.715357208,1.397903019,30.1
00008720_LB-C,[C]1N2CCOC2=NN1c1ccccc1,72.37738037,-152.2231293,-0.29608,0.03939,-8.056751312,1.071857046,-3.492447133,9.128608358,0.668074831,1.496838308,14.14631364,3.245231564,1.40803992,1.647739997,13.12196603,14.16681724,-625.897911,-625.603807,-625.861676,8.002981586,-0.986005079,4.494493332,3.508488253,1.369396828,0.730248515,29
00008721_LB-C,[C]1N2CCOCC2=NN1C1CCCCC1,-75.26110077,125.7515335,-0.30944,0.07932,-8.420295616,2.158408248,-3.130943684,10.57870386,0.463327477,2.158300659,16.31501091,2.88168726,1.526596073,2.87982806,13.24052219,15.39890531,-668.863172,-668.555424,-668.788115,8.374253927,-2.04240605,5.208329988,3.165923939,0.962215759,1.039267951,25.4
00008722_LB-C,[C]1N2CCOCC2=NN1c1ccccc1,102.4407272,-111.5427322,-0.30346,0.03627,-8.257571444,0.986957478,-3.635306983,9.244528922,0.714771784,1.399047951,13.82569422,3.044411432,1.460016126,1.670482487,13.17394224,14.18955973,-665.223563,-664.92295,-665.169634,8.180100588,-1.467483591,4.823792089,3.356308499,1.167629795,0.856435836,30.2
00008723_LB-C,[C]1N2CC[C@@H](Cc3ccccc3)C2=NN1C1CCCCC1,16.82245636,152.4365692,-0.30398,0.04451,-8.271721372,1.211179414,-3.530270979,9.482900786,0.657120298,1.521791372,14.22812577,3.030261504,1.667778271,3.022209666,13.38170439,15.54128691,-864.013229,-863.713621,-863.97009,8.152753131,-1.173872585,4.663312858,3.489440273,1.305530402,0.765972204,24.5
00008724_LB-C,[C]1N2CC[C@@H](Cc3ccccc3)C2=NN1c1ccccc1,51.1651535,-26.44922066,-0.29791,0.03654,-8.106548174,0.994304556,-3.556121809,9.10085273,0.694770188,1.439324855,13.95774771,3.195434702,1.608067916,1.782865851,13.32199403,14.3019431,-860.374024,-860.080878,-860.340436,7.976913064,-0.913976503,4.445444784,3.531468281,1.402701959,0.712909819,29.3
00008725_LB-C,[C]1N2CC[C@@H](c3ccccc3)C2=NN1C1CCCCC1,-17.38497734,138.7434845,-0.30474,0.04645,-8.292402036,1.26396953,-3.514216253,9.556371566,0.646150884,1.547626142,14.3128287,3.00958084,1.635986882,2.94870485,13.349913,15.4677821,-824.692722,-824.393982,-824.64877,8.129133636,-1.195995453,4.662564544,3.466569092,1.288679347,0.775988226,30.5
00008726_LB-C,[C]1N2CC[C@@H](c3ccccc3)C2=NN1c1ccccc1,55.37870789,-70.75904846,-0.29846,0.03801,-8.121514444,1.034305314,-3.543604565,9.155819758,0.685745987,1.458265916,14.01984864,3.180468432,1.575206687,1.759101983,13.2891328,14.27817923,-821.054844,-820.761191,-821.021604,7.990709244,-0.904506936,4.44760809,3.543101154,1.411271579,0.708580839,29.3
00008727_LB-C,[C]1OC(Cc2ccccc2)=NN1C1CCCCC1,28.73396873,86.62928772,-0.32545,0.0422,-8.85595013,1.14832108,-3.853814525,10.00427121,0.742277277,1.347205459,13.65572132,2.446032746,1.59164382,2.459522673,13.30556994,14.97859992,-767.135443,-766.809324,-767.089393,8.874154557,-1.25308497,5.063619763,3.810534793,1.433774265,0.697459861,22.8
00008728_LB-C,[C]1OC(Cc2ccccc2)=NN1Cc1ccccc1,74.09442902,-75.46191406,-0.32909,0.04012,-8.954999626,1.091721368,-3.931639129,10.04672099,0.769295089,1.299891309,13.50059523,2.34698325,1.552190874,2.274547937,13.26611699,14.79362518,-802.810646,-802.480512,-802.772268,8.983408328,-1.044319109,5.013863718,3.969544609,1.57137143,0.636386777,24.7
00008729_LB-C,[C]1OC(Cc2ccccc2)=NN1Cc1ccccn1,68.49732208,-98.56757355,-0.33139,0.02712,-9.017585846,0.737973168,-4.139806339,9.755559014,0.878370809,1.138471349,12.97135721,2.28439703,1.546273969,1.649018194,13.26020008,14.16809544,-818.850096,-818.518246,-818.822454,9.03010309,-0.752177519,4.891140304,4.138962786,1.751228944,0.571027565,23.9
00008730_LB-C,[C]1OC(Cc2ccccc2)=NN1c1ccccc1,65.77349854,-105.4747238,-0.31635,0.02772,-8.60832639,0.754300008,-3.927013191,9.362626398,0.823563386,1.214235621,13.21976102,2.693656486,1.521800839,1.658146181,13.23572695,14.17722343,-763.493785,-763.179609,-763.468994,8.549168806,-0.674597817,4.611883312,3.937285494,1.68068184,0.594996611,27.5
00008731_LB-C,[C]1OC(c2ccccc2)=NN1C1CCCCC1,64.32923126,39.76483154,-0.31963,0.00565,-8.697579782,0.15374441,-4.271917686,8.851324192,1.030878562,0.970046363,12.41915223,2.604403094,1.566502282,1.657619406,13.2804284,14.17669665,-727.819751,-727.502649,-727.817371,8.628789363,-0.064763132,4.346776247,4.282013115,2.109107448,0.474134213,28.6
00008732_LB-C,[C]1OC(c2ccccc2)=NN1Cc1ccccc1,65.72123718,-105.3754196,-0.32238,0.00381,-8.772411132,0.103675434,-4.334367849,8.876086566,1.058278584,0.944930772,12.33680723,2.529571744,1.531428063,1.625637966,13.24535418,14.14471521,-763.496806,-763.176906,-763.496407,8.70492686,-0.010857349,4.357892104,4.347034756,2.168102229,0.461232864,24.6
00008733_LB-C,[C]1OC(c2ccccc2)=NN1Cc1ccccn1,59.21996307,-119.848732,-0.32543,0.00089,-8.855405902,0.024218146,-4.415593878,8.879624048,1.097876959,0.910848881,12.22506496,2.446576974,1.520938078,1.610854563,13.23486419,14.12993181,-779.536356,-779.213406,-779.538781,8.78792163,0.065987645,4.360966992,4.426954638,2.246970385,0.445043694,23.9
00008734_LB-C,[C]1OC(c2ccccc2)=NN1c1ccccc1,66.25748444,-120.953392,-0.30964,-0.00239,-8.425737896,-0.065035246,-4.245386571,8.36070265,1.077858398,0.927765652,12.28052897,2.87624498,1.49515193,1.617138598,13.20907804,14.13621584,-724.179807,-723.87279,-724.186371,8.354362394,0.17861563,4.087873382,4.266489012,2.226454538,0.449144585,27.7
00008735_LB-C,[C]1OC=NN1C1CCCCC1,-108.3319092,139.3660278,-0.33455,0.06023,-9.10357387,1.638942622,-3.732315624,10.74251649,0.648366699,1.542337078,14.29548775,2.198409006,1.407361216,2.300662278,13.12128733,14.81973952,-496.760327,-496.419218,-496.694727,9.282053443,-1.78506784,5.533560641,3.748492801,1.269634435,0.787628291,22.8
00008736_LB-C,[C]1OC=NN1Cc1ccccc1,62.82804108,-165.1352997,-0.3347,0.03954,-9.10765558,1.075938756,-4.015858412,10.18359434,0.791818598,1.262915524,13.37936493,2.194327296,1.361510008,1.532999262,13.07543612,14.05207651,-532.435441,-532.099478,-532.395255,9.142023578,-1.09351732,5.117770449,4.024253129,1.582194181,0.632033673,24.8
00008737_LB-C,[C]1OC=NN1Cc1ccccn1,55.16356277,-176.4065399,-0.34317,0.02434,-9.338136138,0.662325476,-4.337905331,10.00046161,0.940827703,1.062893872,12.72356583,1.963846738,1.352759353,1.963736061,13.06668547,14.48281331,-548.474743,-548.125126,-548.448354,9.513568034,-0.718081635,5.115824834,4.3977432,1.890227468,0.529036858,24.1
00008738_LB-C,[C]1OC=NN1c1ccccc1,46.96349716,-183.8849335,-0.32344,0.02262,-8.801255216,0.615521868,-4.092866674,9.416777084,0.889452807,1.124286744,12.92485099,2.50072766,1.30890847,2.626258748,13.02283458,15.14533599,-493.118307,-492.773455,-493.076896,9.383905713,-1.126851285,5.255378499,4.128527214,1.621646943,0.616657038,27.6
00008739_LB-C,[C]1SC(Cc2ccccc2)=C(Cc2ccccc2)N1C1CCCCC1,-47.30153656,26.10033989,-0.29847,0.04401,-8.121786558,1.197573714,-3.462106422,9.319360272,0.643079596,1.55501746,14.33706217,3.180196318,1.71849678,1.867834378,13.4324229,14.38691162,-1344.442776,-1344.145196,-1344.402921,8.097568412,-1.084510347,4.59103938,3.506529033,1.339102634,0.74676875,25.8
00008740_LB-C,[C]1SC(Cc2ccccc2)=C(Cc2ccccc2)N1Cc1ccccc1,-51.3618927,-43.5300293,-0.30378,0.03691,-8.266279092,1.004372774,-3.630953159,9.270651866,0.711051447,1.406367999,13.84969402,3.035703784,1.694159734,3.046035905,13.40808585,15.56511315,-1380.12564,-1379.835416,-1380.093138,7.897401354,-0.884424923,4.390913138,3.506488215,1.400102805,0.714233266,27.1
00008741_LB-C,[C]1SC(Cc2ccccc2)=C(Cc2ccccc2)N1Cc1ccccn1,-48.08765411,-45.2882309,-0.3048,0.02397,-8.29403472,0.652257258,-3.820888731,8.946291978,0.815935291,1.225587386,13.25697938,3.007948156,1.691877066,3.020625573,13.40580318,15.53970282,-1396.166194,-1395.87454,-1396.14672,7.936313656,-0.529914804,4.23311423,3.703199426,1.619810528,0.617356155,27.2
00008742_LB-C,[C]1SC(Cc2ccccc2)=C(Cc2ccccc2)N1c1ccccc1,-44.35255051,-48.03546524,-0.30235,0.03619,-8.22736679,0.984780566,-3.621293112,9.212147356,0.711764765,1.40495856,13.84507298,3.074616086,1.669332715,3.016864945,13.38325883,15.53594219,-1340.804421,-1340.51565,-1340.773515,7.857863189,-0.840995528,4.349429359,3.508433831,1.415025619,0.706700986,27.8
00008743_LB-C,[C]1SC(c2ccccc2)=C(c2ccccc2)N1C1CCCCC1,-25.77302933,-6.056663513,-0.29337,0.01579,-7.983008418,0.429668006,-3.776670206,8.412676424,0.847722956,1.179630672,13.10630384,3.318974458,1.670783764,1.811654124,13.38470988,14.33073137,-1265.812745,-1265.528695,-1265.80372,7.72939817,-0.245582885,3.987490527,3.741907643,1.755724899,0.569565312,39.5
00008744_LB-C,[C]1SC(c2ccccc2)=C(c2ccccc2)N1Cc1ccccc1,-41.4766655,-48.35063171,-0.29689,0.0146,-8.078792546,0.39728644,-3.840753053,8.476078986,0.870177357,1.149191015,13.00650314,3.22319033,1.643103282,2.125164052,13.3570294,14.6442413,-1301.492653,-1301.199892,-1301.4849,7.966436675,-0.210969984,4.08870333,3.877733346,1.838824523,0.543825682,26.3
00008745_LB-C,[C]1SC(c2ccccc2)=C(c2ccccc2)N1Cc1ccccn1,-24.06012344,-67.31157684,-0.298,0.01262,-8.1089972,0.343407868,-3.882794666,8.452405068,0.891822759,1.121299036,12.91505537,3.192985676,1.633840328,3.080794484,13.34776644,15.59987173,-1317.531522,-1317.240144,-1317.525064,7.928803309,-0.175731221,4.052267265,3.876536044,1.854212804,0.539312423,26
00008746_LB-C,[C]1SC(c2ccccc2)=C(c2ccccc2)N1c1ccccc1,-23.6266346,-70.29413605,-0.29556,0.0119,-8.042601384,0.32381566,-3.859392862,8.366417044,0.890160817,1.123392516,12.92191914,3.259381492,1.61444161,1.997225684,13.32836773,14.51630293,-1262.171672,-1261.877734,-1262.167395,7.998464493,-0.116383158,4.057423826,3.941040668,1.913997922,0.522466607,29.1
00008747_LB-C,[C]1SC=C2CCCN12,7.352022171,-187.8799591,-0.30472,0.05264,-8.291857808,1.432408096,-3.429724856,9.724265904,0.604827794,1.653363172,14.65950241,3.010125068,1.238465246,1.583028225,12.95239136,14.10210547,-685.758152,-685.434326,-685.703724,8.811758816,-1.481062079,5.146410448,3.665348369,1.305257208,0.766132525,23.6
00008748_LB-C,[C]1SC=C2CC[C@H](C(c3ccccc3)c3ccccc3)N12,-17.8630867,-17.00308228,-0.29538,0.03962,-8.037703332,1.078115668,-3.479793832,9.115819,0.664173187,1.505631392,14.17514301,3.264279544,1.603372833,2.715547236,13.31729895,15.23462448,-1187.1748,-1186.888406,-1187.139467,7.793181692,-0.961460396,4.377321044,3.415860648,1.332790518,0.750305458,40.6
00008749_LB-C,[C]1SC=C2CC[C@H](C3CCCCC3)N12,-78.60768127,146.0725403,-0.30287,0.05326,-8.241516718,1.449279164,-3.396118777,9.690795882,0.595081296,1.680442666,14.74828634,3.060466158,1.523793376,1.742331088,13.23771949,14.26140833,-920.459589,-920.141987,-920.408561,8.642395063,-1.388543319,5.015469191,3.626925872,1.311401863,0.762542763,31.8
00008751_LB-C,[C]1SC=C2CC[C@H](Cc3ccccc3)N12,88.56369781,-36.11550903,-0.30731,0.04733,-8.362335334,1.287915562,-3.537209886,9.650250896,0.648265725,1.542577314,14.2962754,2.939647542,1.483555038,1.689382137,13.19748115,14.20845938,-956.126507,-955.804466,-956.081342,8.763186467,-1.229002881,4.996094674,3.767091793,1.420207332,0.704122544,41.5
00008752_LB-C,[C]1SC=C2CC[C@H](c3ccccc3)N12,126.7836227,-98.79396057,-0.30229,0.04531,-8.225734106,1.232948534,-3.496392786,9.45868264,0.646219087,1.547462804,14.31229317,3.07624877,1.437091493,1.659406798,13.15101761,14.17848404,-916.808706,-916.490053,-916.764867,8.670994244,-1.192920565,4.931957404,3.73903684,1.417327376,0.705553295,33.5
00008753_LB-C,[C]1SC=C2[C@@H](Cc3ccccc3)CCN12,87.82841492,-35.54709625,-0.30242,0.04036,-8.229271588,1.098252104,-3.565509742,9.327523692,0.681470245,1.467415499,14.04984683,3.072711288,1.485388112,1.709448037,13.19931423,14.22852528,-956.12751,-955.81264,-956.088436,8.568053518,-1.063258244,4.815655881,3.752397637,1.461949148,0.68401832,23.6
00008754_LB-C,[C]1SC=C2[C@@H](Cc3ccccc3)C[C@H](C(c3ccccc3)c3ccccc3)N12,-55.27797318,-44.01997757,-0.30384,0.04183,-8.267911776,1.138252862,-3.564829457,9.406164638,0.675514917,1.480352209,14.09226165,3.0340711,1.725511134,2.850984738,13.43943725,15.37006198,-1457.547726,-1457.255531,-1457.507138,7.951035023,-1.104456303,4.527745663,3.42328936,1.294121944,0.772724707,33.1
00008755_LB-C,[C]1SC=C2[C@@H](Cc3ccccc3)C[C@H](C3CCCCC3)N12,-46.19747162,28.36292458,-0.29932,0.04402,-8.144916248,1.197845828,-3.47353521,9.342762076,0.645710913,1.548680656,14.31628607,3.157066628,1.664635096,3.021304783,13.37856121,15.54038203,-1190.829456,-1190.540868,-1190.788139,7.852883503,-1.124293414,4.488588458,3.364295045,1.260806293,0.79314325,40.5
00008756_LB-C,[C]1SC=C2[C@@H](Cc3ccccc3)C[C@H](COc3ccccc3)N12,-21.25035667,-9.206072807,-0.30171,0.03862,-8.209951494,1.050904268,-3.579523613,9.260855762,0.691782143,1.445541793,13.97813081,3.092031382,1.64872181,1.805868798,13.36264793,14.32494604,-1301.714686,-1301.415113,-1301.677244,8.151800732,-1.018849239,4.585324986,3.566475747,1.387006296,0.720977261,31
00008757_LB-C,[C]1SC=C2[C@@H](Cc3ccccc3)C[C@H](Cc3ccccc3)N12,-21.60068512,-9.158918381,-0.29507,0.04648,-8.029267798,1.264785872,-3.382240963,9.29405367,0.615423277,1.624897916,14.56617506,3.272715078,1.637807534,2.844201484,13.35173365,15.36327873,-1226.494534,-1226.208558,-1226.450425,7.781807326,-1.200267643,4.491037484,3.290769842,1.205641925,0.829433665,40.5
00008758_LB-C,[C]1SC=C2[C@@H](Cc3ccccc3)C[C@H](c3ccccc3)N12,-17.39547348,-17.72228813,-0.30607,0.03789,-8.328593198,1.031039946,-3.648776626,9.359633144,0.711222901,1.406028967,13.84858246,2.973389678,1.604742657,2.958649527,13.31866877,15.47772677,-1187.179399,-1186.881808,-1187.142142,8.097867737,-1.01381513,4.555841434,3.542026304,1.376908143,0.72626486,26.1
00008759_LB-C,[C]1SC=C2[C@@H](c3ccccc3)CCN12,126.8123169,-98.4818573,-0.30649,0.04159,-8.340021986,1.131722126,-3.60414993,9.471744112,0.685718309,1.458324776,14.02004162,2.96196089,1.444619628,1.630588332,13.15854574,14.14966558,-916.808597,-916.490028,-916.768174,8.668708487,-1.099966422,4.884337454,3.784371032,1.466060059,0.682100296,23.6
00008760_LB-C,[C]1SC=C2[C@@H](c3ccccc3)C[C@H](C(c3ccccc3)c3ccccc3)N12,-52.88160324,-44.1400795,-0.30208,0.04066,-8.220019712,1.106415524,-3.556802094,9.326435236,0.678224896,1.474437175,14.07286838,3.081963164,1.703727347,1.82865823,13.41765346,14.34773548,-1418.22936,-1417.921815,-1418.193787,8.368730013,-0.967991132,4.668360573,3.70036944,1.466546316,0.681874135,41.8
00008761_LB-C,[C]1SC=C2[C@@H](c3ccccc3)C[C@H](C3CCCCC3)N12,33.06277084,133.5672607,-0.30306,0.04164,-8.246686884,1.133082696,-3.556802094,9.37976958,0.674368439,1.482868922,14.10051305,3.055295992,1.640102368,1.783679144,13.35402848,14.30275639,-1151.50795,-1151.19707,-1151.469371,8.459480032,-1.049788601,4.754634316,3.704845716,1.443421393,0.692798378,36.1
00008762_LB-C,[C]1SC=C2[C@@H](c3ccccc3)C[C@H](COc3ccccc3)N12,-16.69020844,-18.76875877,-0.30561,0.03906,-8.316075954,1.062877284,-3.626599335,9.378953238,0.701156217,1.426215694,13.91476748,2.985906922,1.620923575,1.787103652,13.33484969,14.3061809,-1262.39764,-1262.092933,-1262.36134,8.29150406,-0.98777382,4.63963894,3.65186512,1.437193608,0.695800478,25.6
00008763_LB-C,[C]1SC=C2[C@@H](c3ccccc3)C[C@H](Cc3ccccc3)N12,-17.18251419,-18.02820969,-0.29679,0.04066,-8.076071406,1.106415524,-3.484827941,9.18248693,0.661260172,1.512264071,14.19688918,3.22591147,1.608496859,2.817889857,13.32242297,15.3369671,-1187.177926,-1186.890208,-1187.140513,7.829209585,-1.018060108,4.423634847,3.405574739,1.310906042,0.762831178,39.9
00008764_LB-C,[C]1SC=C2[C@@H](c3ccccc3)C[C@H](c3ccccc3)N12,21.29215431,-35.44599152,-0.3066,0.03826,-8.34301524,1.041108164,-3.650953538,9.384123404,0.710213472,1.408027359,13.85513447,2.958967636,1.571455637,2.94157369,13.28538175,15.46065094,-1147.861714,-1147.563858,-1147.824524,8.105078758,-1.011991966,4.558535362,3.546543396,1.379606503,0.724844365,26
00008765_LB-C,[C]1SC=CN1C1CCCCC1,-104.4949493,138.4990845,-0.30516,0.0557,-8.303830824,1.51567498,-3.394077922,9.819505804,0.586575596,1.704810099,14.82817839,2.998152052,1.418879025,1.679324994,13.13280514,14.19840224,-803.71329,-803.382706,-803.657168,8.995653458,-1.527158191,5.261405824,3.734247633,1.325178655,0.754615233,24.9
00008766_LB-C,[C]1SC=CN1Cc1ccccc1,128.734024,-117.2344055,-0.31075,0.03805,-8.45594255,1.03539377,-3.71027439,9.49133632,0.72519483,1.378939782,13.75976676,2.846040326,1.370435238,2.857476467,13.08436135,15.37655371,-839.380209,-839.073321,-839.342297,8.350852123,-1.031638597,4.69124536,3.659606763,1.427416457,0.700566394,26.3
00008767_LB-C,[C]1SC=CN1Cc1ccccn1,63.08918381,-164.3451385,-0.30952,0.02144,-8.422472528,0.583412416,-3.919530056,9.005884944,0.852926501,1.172433966,13.08270842,2.879510348,1.36758194,1.616402568,13.08150806,14.13547981,-855.42029,-855.088369,-855.398608,9.032035099,-0.589997575,4.811016337,4.221018762,1.851687683,0.540047876,26.9
00008768_LB-C,[C]1SC=CN1c1ccccc1,49.99314499,-170.2344666,-0.31189,0.0283,-8.486963546,0.77008262,-3.858440463,9.257046166,0.804120588,1.243594574,13.31601848,2.81501933,1.328327791,2.719680993,13.04225391,15.23875824,-800.062157,-799.755634,-800.020467,8.340919962,-1.134443266,4.737681614,3.603238348,1.370219408,0.729810127,29.4
00008769_LB-C,[C]1SN=C2COCCN12,7.513296127,-190.5756836,-0.32519,0.03174,-8.848875166,0.863689836,-3.992592665,9.712565002,0.820627516,1.21857966,13.23400357,2.45310771,1.262198706,1.602651581,12.97612482,14.12172883,-777.021321,-776.659446,-776.986546,9.847125375,-0.946276435,5.396700905,4.45042447,1.835035729,0.544948517,24.1
00008770_LB-C,[C]1SN=C2COC[C@H](C(c3ccccc3)c3ccccc3)N12,-16.93243027,-15.84981918,-0.30851,0.0329,-8.394989014,0.89525506,-3.749866977,9.290244074,0.756788639,1.321372901,13.57102565,2.906993862,1.610394317,1.876488873,13.32432043,14.39556612,-1278.437625,-1278.135895,-1278.407772,8.210495722,-0.812341924,4.511418823,3.699076899,1.516504058,0.659411358,40.2
00008771_LB-C,[C]1SN=C2COC[C@H](C3CCCCC3)N12,-79.10504913,145.5326385,-0.31807,0.03554,-8.655129998,0.967093156,-3.844018421,9.622223154,0.767830749,1.302370348,13.50872311,2.646852878,1.531914313,1.781931277,13.24584043,14.30100852,-1011.714459,-1011.360198,-1011.680049,9.639937775,-0.936344274,5.288141025,4.351796751,1.790623101,0.558464816,38.1
00008772_LB-C,[C]1SN=C2COC[C@H](COc3ccccc3)N12,92.23225403,-38.08880997,-0.30249,0.03379,-8.231176386,0.919473206,-3.65585159,9.150649592,0.73028973,1.369319543,13.72822545,3.07080649,1.502009155,1.724559949,13.21593527,14.2436372,-1122.603535,-1122.302164,-1122.570522,8.200726829,-0.898329948,4.549528389,3.651198441,1.465124395,0.682535902,44.6
00008773_LB-C,[C]1SN=C2COC[C@H](Cc3ccccc3)N12,92.17230225,-38.06307602,-0.31084,0.0344,-8.458391576,0.93607216,-3.761159708,9.394463736,0.75290739,1.328184599,13.59335876,2.8435913,1.488444508,1.866745432,13.20237062,14.38582268,-1047.389441,-1047.082955,-1047.35663,8.33991314,-0.892833245,4.616373193,3.723539947,1.501692905,0.665915113,41
00008774_LB-C,[C]1SN=C2COC[C@H](c3ccccc3)N12,125.5034714,-101.610527,-0.31814,0.03062,-8.657034796,0.833213068,-3.911910864,9.490247864,0.806251155,1.2403083,13.30524397,2.64494808,1.446413876,2.315220259,13.16033999,14.83429751,-1008.070879,-1007.756628,-1008.041262,8.551209661,-0.805920034,4.678564848,3.872644814,1.60277546,0.623917713,34.9