{"text_format":"1","workbook":"xlsx","n_sheets":13,"sheets":["Notes","T-77","52 Single-ring only","48 Single-ring only","25 Double-ring only","23 Double-ring only","Chart 77 with labels","C-77","Chart for 52 Single-ring only","Chart for 48 Single-ring","Chart for 25 Double-ring only","Chart for 23 Double-ring","Desolvation"],"not_rendered":{"charts":12,"images":0,"macros":1,"external_links":1,"defined_names":0,"comments":3,"pivot_tables":0},"unopened":[{"sheet":"Chart 77 with labels","index":6,"reason":"not_a_worksheet"},{"sheet":"C-77","index":7,"reason":"not_a_worksheet"},{"sheet":"Chart for 52 Single-ring only","index":8,"reason":"not_a_worksheet"},{"sheet":"Chart for 48 Single-ring","index":9,"reason":"not_a_worksheet"},{"sheet":"Chart for 25 Double-ring only","index":10,"reason":"not_a_worksheet"},{"sheet":"Chart for 23 Double-ring","index":11,"reason":"not_a_worksheet"}],"bounds":{"document_bytes":16777216,"sheet_cells":100000,"rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0,"cell_chars":16384,"cell_head_chars":4096},"cells_cut":0,"cells_raw":0,"read":"whole","date_system":"1900"}

{"sheet":"Notes","index":0,"n_rows":9,"n_cols":2,"rows_kept":9,"cut":false,"hidden":false,"merged":[]}
[]
[null,"Notes on the structure of these files"]
[null,"All raw data are in the sheet \"T-77\"  Any changes to the raw data should be made in \"T-77\", and nowhere else.  \nAt the top of the sheet are hyperlinks to the raw data used in the sheet.\nAt the bottom of this sheet are statistical data. The data in this sheet are used by the other sheets."]
[]
[null,"\"52 Single-ring only\" and \"Chart for 52 Single-ring only\" contain  the results for all single-ring ligands"]
[null,"\"48 Single-ring only\" and  \"Chart for 48 Single-ring\" contain the results for single-ring ligands after outliers were deleted."]
[null,"\"25 Double-ring only\" and \"Chart for 25 Double-ring\" contain the results for double-ring ligands."]
[null,"\"23 Double-ring only and \"Chart for 23 Double-ring\" contain the results for double-ring ligands after outliers were deleted."]
[null,"\"Desolvation\" contains data used in calculating the desolvation energy of the ligands."]

{"sheet":"T-77","index":1,"n_rows":87,"n_cols":14,"rows_kept":87,"cut":false,"hidden":false,"merged":[[0,1,0,13],[80,11,83,13]]}
[null,"77 Ligands, unconstrained optimization"]
[null,"ID","Assay ","Relative Binding Energy"," Proteins plus ligands","Ligands on their own","Binding energy","Distance in kcal/mol from trendline","Calc'd \nIC50","Dist. in IC50 from trend line","Corr. for desolv.","Atoms desolvated","Correction for methoxy - amide H interaction"]
["07756","07756",0.73,{"$f":"G3-MIN(G$3:G$79)","v":1.2713000000003376},-6854.03989,6.0335999999999999,{"$f":"E3-F3+K3","v":-6850.5962399999999},{"$f":"IF(D3<>\"\",(D3-(L$87*C3+M$87)),\"\")","v":-1.5262993610780322},{"$f":"IF(D3<>\"\", (D3-M$87)/L$87,\"\")","v":-33.343767447516619},{"$f":"IF(D3<>\"\", C3-(D3-M$87)/L$87,\"\")","v":34.073767447516616},{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2",-2]
[10618,10618,0.56000000000000005,0.28501000000051135,-6895.62374,-34.563960000000002,{"$f":"E4-F4+K4+M4","v":-6851.5825299999997},-2.5049743859571025,-55.362132227587502,55.922132227587504,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[11616,11616,1.2,0,-6896.4416300000003,-35.09684,-6851.8675400000002,-2.8186525275886956,-61.724818806565665,62.924818806565668,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[11628,11628,9.3800000000000008,1.8383599999997386,-6785.6586100000004,73.847819999999999,-6850.0291800000005,-1.3467072128112174,-20.684474610545738,30.064474610545737,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[12049,12049,67.099999999999994,4.2918099999997139,-6844.6,16.34796,-6847.5757300000005,-1.4787652361644046,34.087404927596076,33.012595072403919,{"$f":"-(2*[1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":13.372229999999988},"2N1 O N2"]
[12808,12808,7.94,3.3377000000000407,-6842.31952,15.687569999999999,-6848.5298400000001,0.21713610585901844,12.787440393524008,-4.8474403935240078,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[12809,12809,7.02,1.566899999999805,-6844.2516900000001,15.526199999999999,-6850.3006400000004,-1.5124534405465377,-26.744665125706224,33.764665125706223,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[12812,12812,34.4,2.7788299999992887,-6848.0327100000004,7.3250999999999999,-6849.0887100000009,-1.5269823747017597,0.31098466077102127,34.089015339228979,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5)","v":6.2690999999999732},"N1 O"]
[12814,12814,100,2.4392700000007608,-6860.9596199999996,-2.0541,-6849.4282699999994,-4.8050268918861416,-7.2694997248455566,107.26949972484556,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[12963,12963,4.2699999999999996,1.9629999999997381,-6842.3375400000004,17.044250000000002,-6849.9045400000005,-0.9931700194755515,-17.90195731219687,22.17195731219687,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[13204,"R-13204",100,15.79798000000028,-6915.90416,-66.300110000000004,-6836.0695599999999,8.5536831081133773,290.95612333857594,-190.95612333857594,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+2*Desolvation!D$8)","v":13.534489999999998},"N1 O N2 2-O-"]
[13222,13222,40.700000000000003,5.4609399999999368,-6842.0026699999999,13.881180000000001,-6846.4066000000003,0.87292560611792958,60.187568992256281,-19.487568992256278,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[13226,"S-13226",19.5,8.6078200000001743,-6887.44128,-32.675690000000003,-6843.25972,4.9694377976477426,130.43987993439998,-110.93987993439998,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-"]
[13291,"S-13291",0.68,6.7843300000004092,-6891.7190199999995,-35.129939999999998,-6845.0832099999998,3.9889703374869674,89.731500053418372,-89.051500053418366,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-"]
[13294,"R-13294",1.71,6.3754000000008091,-6890.3156799999997,-35.346290000000003,-6845.4921399999994,3.5339025470498457,80.602369767693915,-78.892369767693921,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[13813,"S-13813",20.5,6.3604900000009366,-6918.7092899999998,-60.516840000000002,-6845.5070499999993,2.6773138263499394,80.269512475347739,-59.769512475347739,{"$f":"-(Desolvation!D$4+Desolvation!D$5+2*Desolvation!D$6)","v":12.685400000000008},"N1 O 2N2"]
[13943,"S'-13943",0.08,5.2079600000006394,-6922.3823599999996,-64.216909999999999,-6846.6595799999996,2.4394767202663368,54.53993399438766,-54.459933994387661,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-"]
[14229,"R-14229",2.75,4.1577699999998003,-6857.3602799999999,-0.17326,-6847.7097700000004,1.2696868168983295,31.095037961369794,-28.345037961369794,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[14233,"R-14233",0.96,0.53875000000061846,-6987.1685299999999,-126.36248999999999,-6851.3287899999996,-2.2691519744764213,-49.697530660808432,50.657530660808433,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[14512,"S'-14512",47.5,7.9343699999999444,-6884.4362000000001,-22.545470000000002,-6843.9331700000002,3.0417566012876964,115.40549069680617,-67.905490696806169,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$7+Desolvation!D$8)","v":17.957559999999994},"N1 O N2 N3 -O-"]
[15013,"R-15013",3.31,5.2715799999996307,-6891.9687100000001,-35.895499999999998,-6846.5959600000006,2.3584121929709632,55.960214406118638,-52.650214406118636,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6)","v":9.4772499999999908},"N1 O N2 "]
[15025,15025,14,2.0221400000000358,-6843.1258399999997,16.196809999999999,-6849.8454000000002,-1.3698753602102895,-16.581690359170704,30.581690359170704,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15026,15026,23.7,2.4848799999999756,-6852.6796700000004,6.1802400000000004,-6849.3826600000002,-1.341636881806429,-6.251282346993281,29.951282346993281,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15027,15027,58.4,4.5148399999998219,-6851.7656800000004,5.0642699999999996,-6847.3527000000004,-0.8660276858667828,39.066423164526846,19.333576835473153,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15028,15028,72.5,4.286340000000564,-6884.26973,-25.182659999999998,-6847.5811999999996,-1.7261226811758048,33.965290280455484,38.534709719544516,11.505869999999994,"N1 O N2 -O-"]
[15029,15029,100,9.2635500000005777,-6807.3284899999999,44.752749999999999,-6842.6039899999996,2.0192531081136753,145.07868022361239,-45.078680223612395,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15030,15030,0.35,1.1362899999994625,-6899.7754100000002,-39.56691,-6850.7312500000007,-1.644287651985453,-36.357789113534892,36.707789113534893,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15031,15031,4.97,0.31775999999990745,-6892.9692500000001,-31.942219999999999,-6851.5497800000003,-2.6697657993843773,-54.631007054936305,59.601007054936304,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15034,15034,1.85,0.81865000000016153,-6892.3407399999996,-31.814599999999999,-6851.04889,-2.0291186089326012,-43.448921933220333,45.298921933220335,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15035,15035,30.5,4.1714199999996708,-6883.6678400000001,-24.46585,-6847.6961200000005,4.0304113363025529E-2,31.399766468446991,-0.89976646844699104,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6+[1]Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-"]
[15036,15036,1.83,1.0406199999997625,-6813.6242300000004,46.679940000000002,-6850.8269200000004,-1.8062527295070288,-38.493567595019186,40.323567595019185,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15037,15037,4.8,1.4846100000004299,-6852.9139299999997,6.94625,-6850.3829299999998,-1.495300824263099,-28.581742696946524,33.381742696946525,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15038,15038,0.37,{"$f":"G35-MIN(G$3:G$79)","v":1.6939099999999598},-6899.6925600000004,-40.041679999999999,-6850.1736300000002,{"$f":"IF(D35<>\"\",(D35-(L$87*C35+M$87)),\"\")","v":-1.0875635314109267},{"$f":"IF(D35<>\"\", (D35-M$87)/L$87,\"\")","v":-23.909238921728992},{"$f":"IF(D35<>\"\", C35-(D35-M$87)/L$87,\"\")","v":24.279238921728993},{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15040,15040,0.56999999999999995,1.2541499999997541,-6938.5225,-78.43186,-6850.6133900000004,-1.5362823256708453,-33.726631469245653,34.296631469245654,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15041,15041,0.43,1.7121700000006967,-6822.4063399999995,37.226280000000003,-6850.1553699999995,-1.0719911696881037,-23.501594779640566,23.931594779640566,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15042,15042,23.6,1.5731900000000678,-6898.6848200000004,-38.913220000000003,-6850.2943500000001,-2.2488474846764799,-26.604244443683232,50.204244443683237,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15045,15045,13.2,0.79468999999971857,-6937.27999,-76.729889999999997,-6851.0728500000005,-2.5614901831717551,-43.983815341994983,57.183815341994986,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15046,15046,1.71,0.48556000000007771,-6938.4059100000004,-77.546679999999995,-6851.3819800000001,-2.3559374529508856,-50.884967238958964,52.594967238958965,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15049,15049,6.94,0.41132000000015978,-7009.28078,-148.34730999999999,-6851.45622,-2.664449922842298,-52.542333126548762,59.48233312654876,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15050,15050,24.8,0.11746000000039203,-7011.4909600000001,-150.26363000000001,-6851.7500799999998,-3.758330250234434,-59.102590935375432,83.902590935375429,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15052,15052,52.6,5.0750600000001214,-6839.9630999999999,16.306629999999998,-6846.7924800000001,-4.6002652334807159E-2,51.573016881486438,1.0269831185135629,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15054,15054,100,2.2965400000002774,-6852.8278499999997,6.2203999999999997,-6849.5709999999999,-4.947756891886625,-10.455866011709173,110.45586601170918,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15055,15055,24.7,2.382900000000518,-6890.0786099999996,-31.116720000000001,-6849.4846399999997,-1.4884108531044511,-8.5279279991443513,33.227927999144349,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15056,15056,29.5,0.70398999999997613,-6853.5888000000004,7.0519999999999996,-6851.1635500000002,-3.3823319153381046,-46.008641392697221,75.508641392697228,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15057,15057,35,4.1308399999998073,-6884.7760699999999,-25.5335,-6847.7367000000004,-0.20184875748037978,30.493840987328426,4.5061590126715743,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6+[1]Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-"]
[15216,15216,6.96,1.6478500000002896,-6899.2067399999996,-39.509799999999998,-6850.2196899999999,-1.4288158022681392,-24.93750229433034,31.897502294330341,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15217,15217,1.37,2.1670000000003711,-6859.8421699999999,-0.66437999999999997,-6849.7005399999998,-0.65926750270908041,-13.34777303054625,14.717773030546251,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[15339,"R'-15339",38.5,8.2194099999996979,-6917.3749100000005,-64.220910000000003,-6843.6481300000005,3.7299423429745335,121.76884700875,-83.268847008750001,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-",{"$f":"M$3","v":-2}]
[15340,"R'-15340",0.31,6.6352900000001682,-6923.5166300000001,-70.807130000000001,-6845.23225,3.8565041068671952,86.404266595887975,-86.094266595887973,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6)","v":9.4772499999999908},"N1 O N2",{"$f":"M$3","v":-2}]
[15341,"S'-15341",60.9,5.5288600000003498,-6930.6702800000003,-70.797110000000004,-6846.3386799999998,3.6007385887333321E-2,61.703844464857418,-0.80384446485741989,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+2*Desolvation!D$8)","v":13.534489999999998},"N1 O N2 2-O-"]
[15359,"S-15359",92.1,11.604030000000421,-6928.1501699999999,-76.380790000000005,-6840.2635099999998,4.7136054813721824,197.3285685936313,-105.22856859363131,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-"]
[15381,"R-15381",0.05,2.667009999999209,-6853.7842600000004,1.68537,-6849.200530000001,-0.10012946059613714,-2.1853334096846417,2.2353334096846416,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5)","v":6.2690999999999732},"N1 O"]
[16321,"R'-16321",0.47,6.5281800000002477,-6877.29,-22.444769999999998,-6845.3393599999999,3.7422270714595047,84.013096603703062,-83.543096603703063,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-",{"$f":"M$3","v":-2}]
[16447,"R-16447",0.12,4.8227900000001682,-6933.6436700000004,-75.093050000000005,-6847.04475,2.0525149614139226,45.941232230857892,-45.821232230857895,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-"]
[16452,"S'-16452",0.16,6.1970799999999144,-6968.3860100000002,-111.20968000000001,-6845.6704600000003,3.4250132025617264,76.621476919137564,-76.461476919137567,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-"]
[16453,"R-16453",12.1,3.9026199999998425,-6899.6414599999998,-45.407440000000001,-6847.9649200000003,0.59571318525679029,25.398958944412158,-13.298958944412158,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5)","v":6.2690999999999732},"N1 O"]
[16454,"R-16454",5.77,4.7214899999999034,-6978.6988600000004,-122.07556,-6847.1460500000003,1.6981290235767665,43.679767192960924,-37.909767192960928,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[16561,16561,76,8.9952100000009523,-6832.7350399999996,27.404499999999999,-6842.8723299999992,2.8259684192796062,139.08814193864853,-63.088141938648533,{"$f":"-(3*[1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":17.267209999999984},"3N1 O N2"]
[16570,16570,38,3.7098699999996825,-6882.7409100000004,-18.654299999999999,-6848.1576700000005,-0.75720067137619917,21.095924531244695,16.904075468755305,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6+[1]Desolvation!D$7)","v":15.92893999999999},"N1 O N2N3"]
[16574,16574,65.900000000000006,7.986880000000383,-6813.2792399999998,40.078670000000002,-6843.8806599999998,2.270057529394542,116.57774666068229,-50.677746660682288,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[16576,16576,100,0.26554000000032829,-6863.9603699999998,-2.8811200000000001,-6851.6019999999999,-6.9787568918865741,-55.796788933294842,155.79678893329483,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[16769,16769,9,2.3653800000001866,-6823.2441799999997,35.735230000000001,-6849.50216,-0.80266550371731471,-8.9190520609864148,17.919052060986417,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[17142,"R'-17142",23.3,8.4332500000000437,-6964.3388800000002,-111.39872,-6843.4342900000001,4.6246507067130649,126.54270370868491,-103.24270370868491,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-",{"$f":"M$3","v":-2}]
[17145,"S-17145",0.25,10.37177999999949,-6974.8927700000004,-121.89113999999999,-6841.4957600000007,7.5956817451444305,169.81928633357833,-169.56928633357833,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-"]
[17396,"R'-17396",4.18,{"$f":"G67-MIN(G$3:G$79)","v":5.7321800000008807},-6959.6633199999997,-106.05071,-6846.1353599999993,{"$f":"IF(D67<>\"\",(D67-(L$87*C67+M$87)),\"\")","v":2.7800414379424621},{"$f":"IF(D67<>\"\", (D67-M$87)/L$87,\"\")","v":66.242848132233632},{"$f":"IF(D67<>\"\", C67-(D67-M$87)/L$87,\"\")","v":-62.062848132233633},{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6)","v":9.4772499999999908},"N1 O N2",{"$f":"M$3","v":-2}]
[18301,"S'-18301",0.4,4.8428100000000995,-6970.0047500000001,-109.44553000000001,-6847.0247300000001,{"$f":"IF(D68<>\"\",(D68-(L$87*C68+M$87)),\"\")","v":2.0599926494502561},{"$f":"IF(D68<>\"\", (D68-M$87)/L$87,\"\")","v":46.388167374573825},{"$f":"IF(D68<>\"\", C68-(D68-M$87)/L$87,\"\")","v":-45.988167374573827},{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+2*Desolvation!D$8)","v":13.534489999999998},"N1 O N2 2-O-"]
[18474,18474,100,2.448989999999867,-6939.3847800000003,-80.488979999999998,{"$f":"E69-F69+K69+M69","v":-6849.4185500000003},-4.7953068918870354,-7.0525062385051829,107.05250623850519,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[18475,18475,1.24,2.077089999999771,-6862.65877,-3.39107,-6849.7904500000004,-0.7433542864408671,-15.35496277939267,16.59496277939267,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[18807,18807,7.78,0.69831000000067434,-6894.8310099999999,-34.184530000000002,-6851.1692299999995,-2.415086858732578,-46.135444170719353,53.915444170719354,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[18808,18808,100,6.1902200000004086,-6932.0426299999999,-72.830820000000003,-6845.6773199999998,-1.0540768918864938,76.468331310462204,23.531668689537796,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6+[1]Desolvation!D$8+[1]Desolvation!D$8)","v":13.534489999999998},"N1 O N2 2-O-"]
[19152,19152,100,7.6662900000001173,-7049.9184800000003,-196.23998,-6844.2012500000001,0.42199310811321489,109.4207567643536,-9.4207567643535981,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2 "]
[19154,19154,6.78,2.411000000029162E-2,-6857.5703299999996,3.7503500000000001,-6851.8434299999999,-3.0444928874343957,-61.186576732881427,67.966576732881421,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[19183,19183,1.63,2.2497800000001007,-6947.76775,-88.672740000000005,-6849.6177600000001,-0.58813393524697766,-11.499756487249009,13.129756487249008,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[19184,19184,3.81,2.5677500000001601,-6949.2577799999999,-90.480739999999997,-6849.29979,-0.36781479267778971,-4.4012566047381041,8.2112566047381037,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[19185,19185,2.21,0.24343000000044412,-6900.6831499999998,-39.581789999999998,-6851.6241099999997,-2.6204644385998019,-56.290382141463738,58.500382141463739,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[19349,"D-19349",76.599999999999994,14.093120000000454,-6895.65697,-46.37668,-6837.7744199999997,7.8970020364999698,252.89609091509558,-176.29609091509559,{"$f":"-(Desolvation!D$4+Desolvation!D$5+Desolvation!D$6+Desolvation!D$8)","v":11.505869999999994},"N1 O N2 -O-"]
[19370,19370,0.72,1.927230000000236,-6907.8899899999997,-48.472430000000003,-6849.94031,-0.86992142136514827,-18.700502271764858,19.420502271764857,{"$f":"-([1]Desolvation!D$4+[1]Desolvation!D$5+[1]Desolvation!D$6)","v":9.4772499999999908},"N1 O N2"]
[]
[null,null,null,null,null,null,null," kcal mol-1 ",null,"IC50",null,"Results for \nOptimized globule"]
[null,null,null,null,null,null,"AUE:",{"$f":"AVERAGE(ABS(H3:H79))","v":2.3456442409203202},null,{"$f":"AVERAGE(ABS(J3:J79))","v":52.365177119169005}]
[null,null,null,{"$f":"MAX(D3:D79)","v":15.79798000000028},null,null,"Max:",{"$f":"MAX(H3:H79)","v":8.5536831081133773},null,{"$f":"MAX(J3:J79)","v":155.79678893329483}]
[null,null,null,null,null,null,"Min:",{"$f":"MIN(H3:H79)","v":-6.9787568918865741},null,{"$f":"MIN(J3:J79)","v":-190.95612333857594}]
[null,null,null,null,null,null,null,null,"Ranges"]
[null,null,null,null,null,null,"Max-Min:",{"$f":"H83-H84","v":15.532439999999951},null,{"$f":"J83-J84","v":346.75291227187074},null,"SLOPE","INTERCEPT","CORREL (Correlation) i.e.: R2"]
[null,null,null,null,null,null,null,null,null,null,null,{"$f":"SLOPE(D$3:D$79,C$3:C$79)","v":4.4793971298564841E-2},{"$f":"INTERCEPT(D$3:D$79,C$3:C$79)","v":2.7648997620304177},{"$f":"(CORREL(D$3:D$79,C$3:C$79))^2","v":0.20438086583835263}]

{"sheet":"52 Single-ring only","index":2,"n_rows":61,"n_cols":14,"rows_kept":61,"cut":false,"hidden":false,"merged":[[0,0,0,15],[55,11,58,14],[59,13,59,14],[60,13,60,14]]}
["52 Ligands with one ring, unconstrained optimization"]
["ID","Assay ","Relative Binding Energy"," Proteins plus ligands","Ligands on their own","Binding energy","ID","Distance in kcal/mol from trendline","Calc'd \nIC50","Dist. in IC50 from trend line","Corr. for desolv.","Atoms desolvated"]
["07756",0.73,{"$f":"F3-MIN(F$3:F$54)","v":1.2713000000003376},{"$f":"'T-77'!E3","v":-6854.03989},{"$f":"'T-77'!F3","v":6.0335999999999999},{"$f":"D3-E3+K3","v":-6850.5962399999999},"07756",{"$f":"IF(C3<>\"\",(C3-(L$61*B3+M$61)),\"\")","v":-8.3837551289760226E-2},{"$f":"IF(C3<>\"\", (C3-M$61)/L$61,\"\")","v":-1.2699447343999362},{"$f":"IF(C3<>\"\", B3-(C3-M$61)/L$61,\"\")","v":1.9999447343999361},{"$f":"'T-77'!K3","v":9.4772499999999908},"N1 O N2"]
[10618,0.56000000000000005,0.28501000000051135,{"$f":"'T-77'!E4","v":-6895.62374},{"$f":"'T-77'!F4","v":-34.563960000000002},-6851.5825299999997,10618,-1.0630011625078806,-24.79789207715454,25.357892077154538,{"$f":"'T-77'!K4","v":9.4772499999999908},"N1 O N2"]
[11616,1.2,0,{"$f":"'T-77'!E5","v":-6896.4416300000003},{"$f":"'T-77'!F5","v":-35.09684},-6851.8675400000002,11616,-1.3748399202748138,-31.596805451691136,32.796805451691135,{"$f":"'T-77'!K5","v":9.4772499999999908},"N1 O N2"]
[11628,9.3800000000000008,1.8383599999997386,{"$f":"'T-77'!E6","v":-6785.6586100000004},{"$f":"'T-77'!F6","v":73.847819999999999},-6850.0291800000005,11628,0.12061501952284726,12.257271216456996,-2.8772712164569949,{"$f":"'T-77'!K6","v":9.4772499999999908},"N1 O N2"]
[12049,67.099999999999994,4.2918099999997139,{"$f":"'T-77'!E7","v":-6844.6},{"$f":"'T-77'!F7","v":16.34796},-6847.5757300000005,12049,0.15444642846366374,70.784319455910776,-3.6843194559107815,{"$f":"'T-77'!K7","v":13.372229999999988},"2N1 O N2"]
[12808,7.94,3.3377000000000407,{"$f":"'T-77'!E8","v":-6842.31952},{"$f":"'T-77'!F8","v":15.687569999999999},-6848.5298400000001,12808,1.6803197244975983,48.024025993347166,-40.084025993347169,{"$f":"'T-77'!K8","v":9.4772499999999908},"N1 O N2"]
[12809,7.02,1.566899999999805,{"$f":"'T-77'!E9","v":-6844.2516900000001},{"$f":"'T-77'!F9","v":15.526199999999999},-6850.3006400000004,12809,-5.1913936213406231E-2,5.7815930835916838,1.2384069164083158,{"$f":"'T-77'!K9","v":9.4772499999999908},"N1 O N2"]
[12812,34.4,2.7788299999992887,{"$f":"'T-77'!E10","v":-6848.0327100000004},{"$f":"'T-77'!F10","v":7.3250999999999999},-6849.0887100000009,12812,1.2248270591348032E-2,34.692182487415572,-0.29218248741557318,{"$f":"'T-77'!K10","v":6.2690999999999732},"N1 O"]
[12814,100,2.4392700000007608,{"$f":"'T-77'!E11","v":-6860.9596199999996},{"$f":"'T-77'!F11","v":-2.0541},-6849.4282699999994,12814,-3.0772594004654064,26.591978896511751,73.408021103488252,{"$f":"'T-77'!K11","v":9.4772499999999908},"N1 O N2"]
[12963,4.2699999999999996,1.9629999999997381,{"$f":"'T-77'!E12","v":-6842.3375400000004},{"$f":"'T-77'!F12","v":17.044250000000002},-6849.9045400000005,12963,0.45946588231412022,15.230558339718344,-10.960558339718345,{"$f":"'T-77'!K12","v":9.4772499999999908},"N1 O N2"]
[13222,40.700000000000003,5.4609399999999368,{"$f":"'T-77'!E14","v":-6842.0026699999999},{"$f":"'T-77'!F14","v":13.881180000000001},-6846.4066000000003,13222,2.4302626863287822,98.673914886103489,-57.973914886103486,{"$f":"'T-77'!K14","v":9.4772499999999908},"N1 O N2"]
[15025,14,2.0221400000000358,{"$f":"'T-77'!E24","v":-6843.1258399999997},{"$f":"'T-77'!F24","v":16.196809999999999},-6849.8454000000002,15025,0.11072492439678761,16.641343003313999,-2.6413430033139988,{"$f":"'T-77'!K24","v":9.4772499999999908},"N1 O N2"]
[15026,23.7,2.4848799999999756,{"$f":"'T-77'!E25","v":-6852.6796700000004},{"$f":"'T-77'!F25","v":6.1802400000000004},-6849.3826600000002,15026,0.16684156449939813,27.680005418411753,-3.9800054184117535,{"$f":"'T-77'!K25","v":9.4772499999999908},"N1 O N2"]
[15027,58.4,4.5148399999998219,{"$f":"'T-77'!E26","v":-6851.7656800000004},{"$f":"'T-77'!F26","v":5.0642699999999996},-6847.3527000000004,15027,0.74217985435106693,76.104699968597728,-17.70469996859773,{"$f":"'T-77'!K26","v":9.4772499999999908},"N1 O N2"]
[15028,72.5,4.286340000000564,{"$f":"'T-77'!E27","v":-6884.26973},{"$f":"'T-77'!F27","v":-25.182659999999998},-6847.5811999999996,15028,-7.7391215189669182E-2,70.653832609298831,1.8461673907011686,{"$f":"'T-77'!K27","v":11.505869999999994},"N1 O N2 -O-"]
[15029,100,9.2635500000005777,{"$f":"'T-77'!E28","v":-6807.3284899999999},{"$f":"'T-77'!F28","v":44.752749999999999},-6842.6039899999996,15029,3.7470205995344106,189.38517409491928,-89.385174094919279,{"$f":"'T-77'!K28","v":9.4772499999999908},"N1 O N2"]
[15030,0.35,1.1362899999994625,{"$f":"'T-77'!E29","v":-6899.7754100000002},{"$f":"'T-77'!F29","v":-39.56691},-6850.7312500000007,15030,-0.20291797636682252,-4.490608201297551,4.8406082012975507,{"$f":"'T-77'!K29","v":9.4772499999999908},"N1 O N2"]
[15031,4.97,0.31775999999990745,{"$f":"'T-77'!E30","v":-6892.9692500000001},{"$f":"'T-77'!F30","v":-31.942219999999999},-6851.5497800000003,15031,-1.2151180714927343,-24.016640847332539,28.986640847332538,{"$f":"'T-77'!K30","v":9.4772499999999908},"N1 O N2"]
[15034,1.85,0.81865000000016153,{"$f":"'T-77'!E31","v":-6892.3407399999996},{"$f":"'T-77'!F31","v":-31.814599999999999},-6851.04889,15034,-0.58343787738117436,-12.067910205715563,13.917910205715563,{"$f":"'T-77'!K31","v":9.4772499999999908},"N1 O N2"]
[15035,30.5,4.1714199999996708,{"$f":"'T-77'!E32","v":-6883.6678400000001},{"$f":"'T-77'!F32","v":-24.46585},-6847.6961200000005,15035,1.5683260132308625,67.912416080031733,-37.412416080031733,{"$f":"'T-77'!K32","v":11.505869999999994},"N1 O N2 -O-"]
[15036,1.83,1.0406199999997625,{"$f":"'T-77'!E33","v":-6813.6242300000004},{"$f":"'T-77'!F33","v":46.679940000000002},-6850.8269200000004,15036,-0.36062947870137263,-6.7728159923880717,8.6028159923880718,{"$f":"'T-77'!K33","v":9.4772499999999908},"N1 O N2"]
[15037,4.8,1.4846100000004299,{"$f":"'T-77'!E34","v":-6852.9139299999997},{"$f":"'T-77'!F34","v":6.94625},-6850.3829299999998,15037,-4.1141682710506E-2,3.8185651842710824,0.98143481572891744,{"$f":"'T-77'!K34","v":9.4772499999999908},"N1 O N2"]
[15038,0.37,1.6939099999999598,{"$f":"'T-77'!E35","v":-6899.6925600000004},{"$f":"'T-77'!F35","v":-40.041679999999999},-6850.1736300000002,15038,0.35386362495347434,8.8114165553975727,-8.4414165553975735,{"$f":"'T-77'!K35","v":9.4772499999999908},"N1 O N2"]
[15040,0.56999999999999995,1.2541499999997541,{"$f":"'T-77'!E36","v":-6938.5225},{"$f":"'T-77'!F36","v":-78.43186},-6850.6133900000004,15040,-9.4280361848738226E-2,-1.6790579738549056,2.2490579738549057,{"$f":"'T-77'!K36","v":9.4772499999999908},"N1 O N2"]
[15041,0.43,1.7121700000006967,{"$f":"'T-77'!E37","v":-6822.4063399999995},{"$f":"'T-77'!F37","v":37.226280000000003},-6850.1553699999995,15041,0.36960842891360923,9.2470088441727949,-8.8170088441727952,{"$f":"'T-77'!K37","v":9.4772499999999908},"N1 O N2"]
[15042,23.6,1.5731900000000678,{"$f":"'T-77'!E38","v":-6898.6848200000004},{"$f":"'T-77'!F38","v":-38.913220000000003},-6850.2943500000001,15042,-0.74065644209950632,5.931641029725311,17.668358970274689,{"$f":"'T-77'!K38","v":9.4772499999999908},"N1 O N2"]
[15045,13.2,0.79468999999971857,{"$f":"'T-77'!E39","v":-6937.27999},{"$f":"'T-77'!F39","v":-76.729889999999997},-6851.0728500000005,15045,-1.0831891283955024,-12.639475990974383,25.839475990974382,{"$f":"'T-77'!K39","v":9.4772499999999908},"N1 O N2"]
[15046,1.71,0.48556000000007771,{"$f":"'T-77'!E40","v":-6938.4059100000004},{"$f":"'T-77'!F40","v":-77.546679999999995},-6851.3819800000001,15046,-0.9106590866198534,-20.01377195063996,21.723771950639961,{"$f":"'T-77'!K40","v":9.4772499999999908},"N1 O N2"]
[15049,6.94,0.41132000000015978,{"$f":"'T-77'!E41","v":-7009.28078},{"$f":"'T-77'!F41","v":-148.34730999999999},-6851.45622,15049,-1.2041403414922487,-21.784767104929752,28.724767104929754,{"$f":"'T-77'!K41","v":9.4772499999999908},"N1 O N2"]
[15050,24.8,0.11746000000039203,{"$f":"'T-77'!E42","v":-7011.4909600000001},{"$f":"'T-77'!F42","v":-150.26363000000001},-6851.7500799999998,15050,-2.2466903629112229,-28.794797223999822,53.594797223999819,{"$f":"'T-77'!K42","v":9.4772499999999908},"N1 O N2"]
[15052,52.6,5.0750600000001214,{"$f":"'T-77'!E43","v":-6839.9630999999999},{"$f":"'T-77'!F43","v":16.306629999999998},-6846.7924800000001,15052,1.5455354716095631,89.468747723687358,-36.868747723687356,{"$f":"'T-77'!K43","v":9.4772499999999908},"N1 O N2"]
[15054,100,2.2965400000002774,{"$f":"'T-77'!E44","v":-6852.8278499999997},{"$f":"'T-77'!F44","v":6.2203999999999997},-6849.5709999999999,15054,-3.2199894004658898,23.18715483437655,76.812845165623457,{"$f":"'T-77'!K44","v":9.4772499999999908},"N1 O N2"]
[15055,24.7,{"$f":"F35-MIN(F$3:F$54)","v":2.382900000000518},{"$f":"'T-77'!E45","v":-6890.0786099999996},{"$f":"'T-77'!F45","v":-31.116720000000001},{"$f":"D35-E35+K35","v":-6849.4846399999997},15055,{"$f":"IF(C35<>\"\",(C35-(L$61*B35+M$61)),\"\")","v":2.2941630489906828E-2},{"$f":"IF(C35<>\"\", (C35-M$61)/L$61,\"\")","v":25.24727258121197},{"$f":"IF(C35<>\"\", B35-(C35-M$61)/L$61,\"\")","v":-0.54727258121197053},{"$f":"'T-77'!K45","v":9.4772499999999908},"N1 O N2"]
[15056,29.5,0.70398999999997613,{"$f":"'T-77'!E46","v":-6853.5888000000004},{"$f":"'T-77'!F46","v":7.0519999999999996},-6851.1635500000002,15056,-1.8571840527587979,-14.803124435125858,44.303124435125859,{"$f":"'T-77'!K46","v":9.4772499999999908},"N1 O N2"]
[15057,35,4.1308399999998073,{"$f":"'T-77'!E47","v":-6884.7760699999999},{"$f":"'T-77'!F47","v":-25.5335},-6847.7367000000004,15057,1.3391063101858465,66.944380205019371,-31.944380205019371,{"$f":"'T-77'!K47","v":11.505869999999994},"N1 O N2 -O-"]
[15216,6.96,1.6478500000002896,{"$f":"'T-77'!E48","v":-6899.2067399999996},{"$f":"'T-77'!F48","v":-39.509799999999998},-6850.2196899999999,15216,3.1551259827680367E-2,7.7126552837637643,-0.75265528376376434,{"$f":"'T-77'!K48","v":9.4772499999999908},"N1 O N2"]
[15217,1.37,2.1670000000003711,{"$f":"'T-77'!E49","v":-6859.8421699999999},{"$f":"'T-77'!F49","v":-0.66437999999999997},-6849.7005399999998,15217,0.78503369094385156,20.096978214134264,-18.726978214134263,{"$f":"'T-77'!K49","v":9.4772499999999908},"N1 O N2"]
[16561,76,8.9952100000009523,{"$f":"'T-77'!E60","v":-6832.7350399999996},{"$f":"'T-77'!F60","v":27.404499999999999},-6842.8723299999992,16561,4.4847590157755999,182.9839235601404,-106.9839235601404,{"$f":"'T-77'!K60","v":17.267209999999984},"3N1 O N2"]
[16570,38,3.7098699999996825,{"$f":"'T-77'!E61","v":-6882.7409100000004},{"$f":"'T-77'!F61","v":-18.654299999999999},-6848.1576700000005,16570,0.79237650815561977,56.902141114200155,-18.902141114200155,{"$f":"'T-77'!K61","v":15.92893999999999},"N1 O N2N3"]
[16574,65.900000000000006,7.986880000000383,{"$f":"'T-77'!E62","v":-6813.2792399999998},{"$f":"'T-77'!F62","v":40.078670000000002},-6843.8806599999998,16574,3.8998203492763732,158.9302120309377,-93.03021203093769,{"$f":"'T-77'!K62","v":9.4772499999999908},"N1 O N2"]
[16576,100,0.26554000000032829,{"$f":"'T-77'!E63","v":-6863.9603699999998},{"$f":"'T-77'!F63","v":-2.8811200000000001},-6851.6019999999999,16576,-5.2509894004658388,-25.262348915171572,125.26234891517157,{"$f":"'T-77'!K63","v":9.4772499999999908},"N1 O N2"]
[16769,9,2.3653800000001866,{"$f":"'T-77'!E64","v":-6823.2441799999997},{"$f":"'T-77'!F64","v":35.735230000000001},-6849.50216,16769,0.66356459444710802,24.829332991990817,-15.829332991990817,{"$f":"'T-77'!K64","v":9.4772499999999908},"N1 O N2"]
[18474,100,2.448989999999867,{"$f":"'T-77'!E69","v":-6939.3847800000003},{"$f":"'T-77'!F69","v":-80.488979999999998},-6849.4185500000003,18474,-3.0675394004663001,26.823849490505999,73.176150509493993,{"$f":"'T-77'!K69","v":9.4772499999999908},"N1 O N2"]
[18475,1.24,2.077089999999771,{"$f":"'T-77'!E70","v":-6862.65877},{"$f":"'T-77'!F70","v":-3.39107},-6849.7904500000004,18475,0.70057328236455585,17.95217521947594,-16.712175219475942,{"$f":"'T-77'!K70","v":9.4772499999999908},"N1 O N2"]
[18807,7.78,0.69831000000067434,{"$f":"'T-77'!E71","v":-6894.8310099999999},{"$f":"'T-77'!F71","v":-34.184530000000002},-6851.1692299999995,18807,-0.95236308606016262,-14.938620831612127,22.718620831612128,{"$f":"'T-77'!K71","v":9.4772499999999908},"N1 O N2"]
[18808,100,6.1902200000004086,{"$f":"'T-77'!E72","v":-6932.0426299999999},{"$f":"'T-77'!F72","v":-72.830820000000003},-6845.6773199999998,18808,0.67369059953424149,116.07088883710999,-16.07088883710999,{"$f":"'T-77'!K72","v":13.534489999999998},"N1 O N2 2-O-"]
[19152,100,7.6662900000001173,{"$f":"'T-77'!E73","v":-7049.9184800000003},{"$f":"'T-77'!F73","v":-196.23998},-6844.2012500000001,19152,2.1497605995339502,151.28253777831293,-51.282537778312928,{"$f":"'T-77'!K73","v":9.4772499999999908},"N1 O N2 "]
[19154,6.78,2.411000000029162E-2,{"$f":"'T-77'!E74","v":-6857.5703299999996},{"$f":"'T-77'!F74","v":3.7503500000000001},-6851.8434299999999,19154,-1.5846431520505115,-31.021661416528278,37.801661416528276,{"$f":"'T-77'!K74","v":9.4772499999999908},"N1 O N2"]
[19183,1.63,2.2497800000001007,{"$f":"'T-77'!E75","v":-6947.76775},{"$f":"'T-77'!F75","v":-88.672740000000005},-6849.6177600000001,19183,0.85691450810097236,22.071695063161638,-20.441695063161639,{"$f":"'T-77'!K75","v":9.4772499999999908},"N1 O N2"]
[19184,3.81,2.5677500000001601,{"$f":"'T-77'!E76","v":-6949.2577799999999},{"$f":"'T-77'!F76","v":-90.480739999999997},-6849.29979,19184,1.0834990519591579,29.656869217394565,-25.846869217394566,{"$f":"'T-77'!K76","v":9.4772499999999908},"N1 O N2"]
[19185,2.21,0.24343000000044412,{"$f":"'T-77'!E77","v":-6900.6831499999998},{"$f":"'T-77'!F77","v":-39.581789999999998},-6851.6241099999997,19185,-1.1737490536245039,-25.789782951556074,27.999782951556075,{"$f":"'T-77'!K77","v":9.4772499999999908},"N1 O N2"]
[19370,0.72,1.927230000000236,{"$f":"'T-77'!E79","v":-6907.8899899999997},{"$f":"'T-77'!F79","v":-48.472430000000003},-6849.94031,19370,0.57251164805023858,14.377265011753178,-13.657265011753177,{"$f":"'T-77'!K79","v":9.4772499999999908},"N1 O N2"]
[]
[null,null,null,null,null,null,null," kcal mol-1 ",null,"IC50",null,"Results for \nOptimized globule"]
[null,null,null,null,null,"AUE:",null,{"$f":"AVERAGE(ABS(H3:H54))","v":1.2122139054558705},null,{"$f":"AVERAGE(ABS(J3:J54))","v":28.917361968311187}]
[null,null,{"$f":"MAX(C3:C54)","v":9.2635500000005777},null,null,"Max:",null,{"$f":"MAX(H3:H54)","v":4.4847590157755999},null,{"$f":"MAX(J3:J54)","v":125.26234891517157}]
[null,null,null,null,null,"Min:",null,{"$f":"MIN(H3:H54)","v":-5.2509894004658388},null,{"$f":"MIN(J3:J54)","v":-106.9839235601404}]
[null,null,null,null,null,null,null,null,"Ranges",null,null,"SLOPE","INTERCEPT","CORREL (Correlation) i.e.: R2"]
[null,null,null,null,null,"Max-Min:",null,{"$f":"H58-H59","v":9.7357484162414387},null,{"$f":"J58-J59","v":232.24627247531197},null,{"$f":"SLOPE(C$3:C$54,B$3:B$54)","v":4.1919934010033938E-2},{"$f":"INTERCEPT(C$3:C$54,B$3:B$54)","v":1.324535999462773},{"$f":"(CORREL(C$3:C$54,B$3:B$54))^2","v":0.41428854239317148}]

{"sheet":"48 Single-ring only","index":3,"n_rows":62,"n_cols":14,"rows_kept":62,"cut":false,"hidden":false,"merged":[[0,0,0,15],[55,11,58,14],[60,13,60,14],[61,13,61,14]]}
["48 Ligands with one ring, unconstrained optimization"]
["ID","Assay ","Relative Binding Energy"," Proteins plus ligands","Ligands on their own","Binding energy","ID","Distance in kcal/mol from trendline","Calc'd \nIC50","Dist. in IC50 from trend line","Corr. for desolv.","Atoms desolvated","No. of ligands used"]
["07756",0.73,{"$f":"F3-MIN(F$3:F$54)","v":1.2713000000003376},{"$f":"'T-77'!E3","v":-6854.03989},{"$f":"'T-77'!F3","v":6.0335999999999999},{"$f":"D3-E3+K3","v":-6850.5962399999999},"07756",{"$f":"IF(C3<>\"\",(C3-(L$62*B3+M$62)),\"\")","v":0.23767566888832503},{"$f":"IF(C3<>\"\", (C3-M$62)/L$62,\"\")","v":4.1454038288517374},{"$f":"IF(C3<>\"\", B3-(C3-M$62)/L$62,\"\")","v":-3.4154038288517374},{"$f":"'T-77'!K3","v":9.4772499999999908},"N1 O N2",1]
[10618,0.56000000000000005,0.28501000000051135,{"$f":"'T-77'!E4","v":-6895.62374},{"$f":"'T-77'!F4","v":-34.563960000000002},-6851.5825299999997,10618,-0.73678414477461951,-10.027602007687447,10.587602007687448,{"$f":"'T-77'!K4","v":9.4772499999999908},"N1 O N2",{"$f":"IF(C4<>\"\",(M3+1),M3)","v":2}]
[11616,1.2,0,{"$f":"'T-77'!E5","v":-6896.4416300000003},{"$f":"'T-77'!F5","v":-35.09684},-6851.8675400000002,11616,-1.0663313168669206,-14.123201064232674,15.323201064232673,{"$f":"'T-77'!K5","v":9.4772499999999908},"N1 O N2",{"$f":"IF(C5<>\"\",(M4+1),M4)","v":3}]
[11628,9.3800000000000008,1.8383599999997386,{"$f":"'T-77'!E6","v":-6785.6586100000004},{"$f":"'T-77'!F6","v":73.847819999999999},-6850.0291800000005,11628,0.20278795233462787,12.294066686288025,-2.9140666862880238,{"$f":"'T-77'!K6","v":9.4772499999999908},"N1 O N2",4]
[12049,67.099999999999994,4.2918099999997139,{"$f":"'T-77'!E7","v":-6844.6},{"$f":"'T-77'!F7","v":16.34796},-6847.5757300000005,12049,-1.3604582556937013,47.550189296942939,19.549810703057055,{"$f":"'T-77'!K7","v":13.372229999999988},"2N1 O N2",5]
[12808,7.94,3.3377000000000407,{"$f":"'T-77'!E8","v":-6842.31952},{"$f":"'T-77'!F8","v":15.687569999999999},-6848.5298400000001,12808,1.8023365895414574,33.839610665203644,-25.899610665203642,{"$f":"'T-77'!K8","v":9.4772499999999908},"N1 O N2",6]
[12809,7.02,1.566899999999805,{"$f":"'T-77'!E9","v":-6844.2516900000001},{"$f":"'T-77'!F9","v":15.526199999999999},-6850.3006400000004,12809,9.5558774423169623E-2,8.3931813844126495,-1.3731813844126499,{"$f":"'T-77'!K9","v":9.4772499999999908},"N1 O N2",7]
[12812,34.4,2.7788299999992887,{"$f":"'T-77'!E10","v":-6848.0327100000004},{"$f":"'T-77'!F10","v":7.3250999999999999},-6849.0887100000009,12812,-0.5978671191292344,25.808638261672524,8.5913617383274747,{"$f":"'T-77'!K10","v":6.2690999999999732},"N1 O",8]
[12814,100,null,{"$f":"'T-77'!E11","v":-6860.9596199999996},{"$f":"'T-77'!F11","v":-2.0541},-6849.4282699999994,12814,null,null,null,{"$f":"'T-77'!K11","v":9.4772499999999908},"N1 O N2",8]
[12963,4.2699999999999996,1.9629999999997381,{"$f":"'T-77'!E12","v":-6842.3375400000004},{"$f":"'T-77'!F12","v":17.044250000000002},-6849.9045400000005,12963,{"$f":"IF(C12<>\"\",(C12-(L$62*B12+M$62)),\"\")","v":0.6830294357550124},{"$f":"IF(C12<>\"\", (C12-M$62)/L$62,\"\")","v":14.085145828798389},{"$f":"IF(C12<>\"\", B12-(C12-M$62)/L$62,\"\")","v":-9.8151458287983893},{"$f":"'T-77'!K12","v":9.4772499999999908},"N1 O N2",9]
[13222,40.700000000000003,5.4609399999999368,{"$f":"'T-77'!E14","v":-6842.0026699999999},{"$f":"'T-77'!F14","v":13.881180000000001},-6846.4066000000003,13222,1.6458300930928562,64.350609369821228,-23.650609369821225,{"$f":"'T-77'!K14","v":9.4772499999999908},"N1 O N2",10]
[15025,14,2.0221400000000358,{"$f":"'T-77'!E24","v":-6843.1258399999997},{"$f":"'T-77'!F24","v":16.196809999999999},-6849.8454000000002,15025,6.5065241297316501E-2,14.934988740292265,-0.93498874029226542,{"$f":"'T-77'!K24","v":9.4772499999999908},"N1 O N2",11]
[15026,23.7,2.4848799999999756,{"$f":"'T-77'!E25","v":-6852.6796700000004},{"$f":"'T-77'!F25","v":6.1802400000000004},-6849.3826600000002,15026,-0.14721127321893501,21.584571237124276,2.1154287628757231,{"$f":"'T-77'!K25","v":9.4772499999999908},"N1 O N2",12]
[15027,58.4,4.5148399999998219,{"$f":"'T-77'!E26","v":-6851.7656800000004},{"$f":"'T-77'!F26","v":5.0642699999999996},-6847.3527000000004,15027,-0.53200107257082418,50.75513458861721,7.6448654113827885,{"$f":"'T-77'!K26","v":9.4772499999999908},"N1 O N2",13]
[15028,72.5,4.286340000000564,{"$f":"'T-77'!E27","v":-6884.26973},{"$f":"'T-77'!F27","v":-25.182659999999998},-6847.5811999999996,15028,-1.7417106452173297,47.47158529415082,25.02841470584918,{"$f":"'T-77'!K27","v":11.505869999999994},"N1 O N2 -O-",14]
[15029,100,9.2635500000005777,{"$f":"'T-77'!E28","v":-6807.3284899999999},{"$f":"'T-77'!F28","v":44.752749999999999},-6842.6039899999996,15029,1.3217927414635859,118.99418653688249,-18.994186536882495,{"$f":"'T-77'!K28","v":9.4772499999999908},"N1 O N2",15]
[15030,0.35,1.1362899999994625,{"$f":"'T-77'!E29","v":-6899.7754100000002},{"$f":"'T-77'!F29","v":-39.56691},-6850.7312500000007,15030,0.12910961481695016,2.205307591432828,-1.8553075914328279,{"$f":"'T-77'!K29","v":9.4772499999999908},"N1 O N2",16]
[15031,4.97,0.31775999999990745,{"$f":"'T-77'!E30","v":-6892.9692500000001},{"$f":"'T-77'!F30","v":-31.942219999999999},-6851.5497800000003,15031,-1.0109230962202134,-9.5569838921857375,14.526983892185736,{"$f":"'T-77'!K30","v":9.4772499999999908},"N1 O N2",17]
[15034,1.85,0.81865000000016153,{"$f":"'T-77'!E31","v":-6892.3407399999996},{"$f":"'T-77'!F31","v":-31.814599999999999},-6851.04889,15034,-0.29291438227248334,-2.3591851783500872,4.2091851783500873,{"$f":"'T-77'!K31","v":9.4772499999999908},"N1 O N2",18]
[15035,30.5,4.1714199999996708,{"$f":"'T-77'!E32","v":-6883.6678400000001},{"$f":"'T-77'!F32","v":-24.46585},-6847.6961200000005,15035,1.0661212733054919,45.820182734307338,-15.320182734307338,{"$f":"'T-77'!K32","v":11.505869999999994},"N1 O N2 -O-",19]
[15036,1.83,1.0406199999997625,{"$f":"'T-77'!E33","v":-6813.6242300000004},{"$f":"'T-77'!F33","v":46.679940000000002},-6850.8269200000004,15036,-6.9552595645014037E-2,0.83052789339503996,0.99947210660496011,{"$f":"'T-77'!K33","v":9.4772499999999908},"N1 O N2",20]
[15037,4.8,1.4846100000004299,{"$f":"'T-77'!E34","v":-6852.9139299999997},{"$f":"'T-77'!F34","v":6.94625},-6850.3829299999998,15037,0.16775709011719075,7.2106725378460625,-2.4106725378460627,{"$f":"'T-77'!K34","v":9.4772499999999908},"N1 O N2",21]
[15038,0.37,1.6939099999999598,{"$f":"'T-77'!E35","v":-6899.6925600000004},{"$f":"'T-77'!F35","v":-40.041679999999999},-6850.1736300000002,15038,0.68533782818957922,10.218317471467525,-9.8483174714675261,{"$f":"'T-77'!K35","v":9.4772499999999908},"N1 O N2",22]
[15040,0.56999999999999995,1.2541499999997541,{"$f":"'T-77'!E36","v":-6938.5225},{"$f":"'T-77'!F36","v":-78.43186},-6850.6133900000004,15040,0.23165996191068916,3.898958006522645,-3.3289580065226452,{"$f":"'T-77'!K36","v":9.4772499999999908},"N1 O N2",23]
[15041,0.43,1.7121700000006967,{"$f":"'T-77'!E37","v":-6822.4063399999995},{"$f":"'T-77'!F37","v":37.226280000000003},-6850.1553699999995,15041,0.69942246830671073,10.480714014660395,-10.050714014660395,{"$f":"'T-77'!K37","v":9.4772499999999908},"N1 O N2",24]
[15042,23.6,1.5731900000000678,{"$f":"'T-77'!E38","v":-6898.6848200000004},{"$f":"'T-77'!F38","v":-38.913220000000003},-6850.2943500000001,15042,-1.0519423400795009,8.4835688026320089,15.116431197367993,{"$f":"'T-77'!K38","v":9.4772499999999908},"N1 O N2",25]
[15045,13.2,0.79468999999971857,{"$f":"'T-77'!E39","v":-6937.27999},{"$f":"'T-77'!F39","v":-76.729889999999997},-6851.0728500000005,15045,-1.1067132935882635,-2.7034908286657315,15.903490828665731,{"$f":"'T-77'!K39","v":9.4772499999999908},"N1 O N2",26]
[15046,1.71,0.48556000000007771,{"$f":"'T-77'!E40","v":-6938.4059100000004},{"$f":"'T-77'!F40","v":-77.546679999999995},-6851.3819800000001,15046,-0.61626187587748804,-7.145694738514802,8.8556947385148028,{"$f":"'T-77'!K40","v":9.4772499999999908},"N1 O N2",27]
[15049,6.94,0.41132000000015978,{"$f":"'T-77'!E41","v":-7009.28078},{"$f":"'T-77'!F41","v":-148.34730999999999},-6851.45622,15049,-1.0544540790650019,-8.2125249337957964,15.152524933795796,{"$f":"'T-77'!K41","v":9.4772499999999908},"N1 O N2",28]
[15050,24.8,0.11746000000039203,{"$f":"'T-77'!E42","v":-7011.4909600000001},{"$f":"'T-77'!F42","v":-150.26363000000001},-6851.7500799999998,15050,-2.5911795377512825,-12.435298656659098,37.235298656659097,{"$f":"'T-77'!K42","v":9.4772499999999908},"N1 O N2",29]
[15052,52.6,5.0750600000001214,{"$f":"'T-77'!E43","v":-6839.9630999999999},{"$f":"'T-77'!F43","v":16.306629999999998},-6846.7924800000001,15052,0.43183704951132107,58.805506517514011,-6.2055065175140101,{"$f":"'T-77'!K43","v":9.4772499999999908},"N1 O N2",30]
[15054,100,null,{"$f":"'T-77'!E44","v":-6852.8278499999997},{"$f":"'T-77'!F44","v":6.2203999999999997},-6849.5709999999999,15054,null,null,null,{"$f":"'T-77'!K44","v":9.4772499999999908},"N1 O N2",30]
[15055,24.7,2.382900000000518,{"$f":"'T-77'!E45","v":-6890.0786099999996},{"$f":"'T-77'!F45","v":-31.116720000000001},-6849.4846399999997,15055,{"$f":"IF(C35<>\"\",(C35-(L$62*B35+M$62)),\"\")","v":-0.31878060461181423},{"$f":"IF(C35<>\"\", (C35-M$62)/L$62,\"\")","v":20.119116720498504},{"$f":"IF(C35<>\"\", B35-(C35-M$62)/L$62,\"\")","v":4.5808832795014958},{"$f":"'T-77'!K45","v":9.4772499999999908},"N1 O N2",31]
[15056,29.5,0.70398999999997613,{"$f":"'T-77'!E46","v":-6853.5888000000004},{"$f":"'T-77'!F46","v":7.0519999999999996},-6851.1635500000002,15056,-2.3317193953007811,-4.0068515332969046,33.506851533296903,{"$f":"'T-77'!K46","v":9.4772499999999908},"N1 O N2",32]
[15057,35,4.1308399999998073,{"$f":"'T-77'!E47","v":-6884.7760699999999},{"$f":"'T-77'!F47","v":-25.5335},-6847.7367000000004,15057,0.71238928203523066,45.237047371640244,-10.237047371640244,{"$f":"'T-77'!K47","v":11.505869999999994},"N1 O N2 -O-",33]
[15216,6.96,1.6478500000002896,{"$f":"'T-77'!E48","v":-6899.2067399999996},{"$f":"'T-77'!F48","v":-39.509799999999998},-6850.2196899999999,15216,0.18068413430725938,9.5564344058109363,-2.5964344058109363,{"$f":"'T-77'!K48","v":9.4772499999999908},"N1 O N2",34]
[15217,1.37,2.1670000000003711,{"$f":"'T-77'!E49","v":-6859.8421699999999},{"$f":"'T-77'!F49","v":-0.66437999999999997},-6849.7005399999998,15217,1.0888384967965687,17.016629662826389,-15.646629662826388,{"$f":"'T-77'!K49","v":9.4772499999999908},"N1 O N2",35]
[16561,76,8.9952100000009523,{"$f":"'T-77'!E60","v":-6832.7350399999996},{"$f":"'T-77'!F60","v":27.404499999999999},-6842.8723299999992,16561,2.7235966949060826,115.13813569364947,-39.138135693649474,{"$f":"'T-77'!K60","v":17.267209999999984},"3N1 O N2",36]
[16570,38,3.7098699999996825,{"$f":"'T-77'!E61","v":-6882.7409100000004},{"$f":"'T-77'!F61","v":-18.654299999999999},-6848.1576700000005,16570,8.265128785484066E-2,39.18770055983974,-1.1877005598397403,{"$f":"'T-77'!K61","v":15.92893999999999},"N1 O N2N3",37]
[16574,65.900000000000006,7.986880000000383,{"$f":"'T-77'!E62","v":-6813.2792399999998},{"$f":"'T-77'!F62","v":40.078670000000002},-6843.8806599999998,16574,2.4181189419790732,100.64841464287522,-34.748414642875218,{"$f":"'T-77'!K62","v":9.4772499999999908},"N1 O N2",38]
[16576,100,null,{"$f":"'T-77'!E63","v":-6863.9603699999998},{"$f":"'T-77'!F63","v":-2.8811200000000001},-6851.6019999999999,16576,null,null,null,{"$f":"'T-77'!K63","v":9.4772499999999908},"N1 O N2",38]
[16769,9,2.3653800000001866,{"$f":"'T-77'!E64","v":-6823.2441799999997},{"$f":"'T-77'!F64","v":35.735230000000001},-6849.50216,16769,{"$f":"IF(C44<>\"\",(C44-(L$62*B44+M$62)),\"\")","v":0.75625189826457606},{"$f":"IF(C44<>\"\", (C44-M$62)/L$62,\"\")","v":19.867353991219176},{"$f":"IF(C44<>\"\", B44-(C44-M$62)/L$62,\"\")","v":-10.867353991219176},{"$f":"'T-77'!K64","v":9.4772499999999908},"N1 O N2",39]
[18474,100,null,{"$f":"'T-77'!E69","v":-6939.3847800000003},{"$f":"'T-77'!F69","v":-80.488979999999998},-6849.4185500000003,18474,null,null,null,{"$f":"'T-77'!K69","v":9.4772499999999908},"N1 O N2",39]
[18475,1.24,2.077089999999771,{"$f":"'T-77'!E70","v":-6862.65877},{"$f":"'T-77'!F70","v":-3.39107},-6849.7904500000004,18475,{"$f":"IF(C46<>\"\",(C46-(L$62*B46+M$62)),\"\")","v":1.0079751098771133},{"$f":"IF(C46<>\"\", (C46-M$62)/L$62,\"\")","v":15.724621273030316},{"$f":"IF(C46<>\"\", B46-(C46-M$62)/L$62,\"\")","v":-14.484621273030315},{"$f":"'T-77'!K70","v":9.4772499999999908},"N1 O N2",40]
[18807,7.78,0.69831000000067434,{"$f":"'T-77'!E71","v":-6894.8310099999999},{"$f":"'T-77'!F71","v":-34.184530000000002},-6851.1692299999995,18807,-0.8259191174349616,-4.0884732400379864,11.868473240037986,{"$f":"'T-77'!K71","v":9.4772499999999908},"N1 O N2",41]
[18808,100,6.1902200000004086,{"$f":"'T-77'!E72","v":-6932.0426299999999},{"$f":"'T-77'!F72","v":-72.830820000000003},-6845.6773199999998,18808,-1.7515372585365832,74.830376676069704,25.169623323930296,{"$f":"'T-77'!K72","v":13.534489999999998},"N1 O N2 2-O-",42]
[19152,100,7.6662900000001173,{"$f":"'T-77'!E73","v":-7049.9184800000003},{"$f":"'T-77'!F73","v":-196.23998},-6844.2012500000001,19152,-0.27546725853687448,96.04153031763552,3.9584696823644805,{"$f":"'T-77'!K73","v":9.4772499999999908},"N1 O N2 ",43]
[19154,6.78,2.411000000029162E-2,{"$f":"'T-77'!E74","v":-6857.5703299999996},{"$f":"'T-77'!F74","v":3.7503500000000001},-6851.8434299999999,19154,-1.4305297860419226,-13.776739911100073,20.556739911100074,{"$f":"'T-77'!K74","v":9.4772499999999908},"N1 O N2",44]
[19183,1.63,2.2497800000001007,{"$f":"'T-77'!E75","v":-6947.76775},{"$f":"'T-77'!F75","v":-88.672740000000005},-6849.6177600000001,19183,1.1535252706340087,18.206179818607232,-16.576179818607233,{"$f":"'T-77'!K75","v":9.4772499999999908},"N1 O N2",45]
[19184,3.81,2.5677500000001601,{"$f":"'T-77'!E76","v":-6949.2577799999999},{"$f":"'T-77'!F76","v":-90.480739999999997},-6849.29979,19184,1.3197905281964086,22.775414694603136,-18.965414694603137,{"$f":"'T-77'!K76","v":9.4772499999999908},"N1 O N2",46]
[19185,2.21,0.24343000000044412,{"$f":"'T-77'!E77","v":-6900.6831499999998},{"$f":"'T-77'!F77","v":-39.581789999999998},-6851.6241099999997,19185,-0.89318654157383248,-10.625107389151678,12.835107389151677,{"$f":"'T-77'!K77","v":9.4772499999999908},"N1 O N2",47]
[19370,0.72,1.927230000000236,{"$f":"'T-77'!E79","v":-6907.8899899999997},{"$f":"'T-77'!F79","v":-48.472430000000003},-6849.94031,19370,0.89430156220215773,13.571130256536643,-12.851130256536642,{"$f":"'T-77'!K79","v":9.4772499999999908},"N1 O N2",48]
[]
[null,null,null,null,null,null,null," kcal mol-1 ",null,"IC50",null,"Results for \nOptimized globule"]
[null,null,null,null,null,"AUE:",null,{"$f":"AVERAGE(ABS(H3:H54))","v":0.838594038077215},null,{"$f":"AVERAGE(ABS(J3:J54))","v":12.050612087882293}]
[null,null,{"$f":"MAX(C3:C54)","v":9.2635500000005777},null,null,"Max:",null,{"$f":"MAX(H3:H54)","v":2.7235966949060826},null,{"$f":"MAX(J3:J54)","v":37.235298656659097}]
[null,null,null,null,null,"Min:",null,{"$f":"MIN(H3:H54)","v":-2.5911795377512825},null,{"$f":"MIN(J3:J54)","v":-39.138135693649474}]
[null,null,null,null,null,null,null,null,"Ranges"]
[null,null,null,null,null,"Max-Min:",null,{"$f":"H58-H59","v":5.3147762326573655},null,{"$f":"J58-J59","v":76.373434350308571},null,"SLOPE","INTERCEPT","CORREL (Correlation) i.e.: R2"]
[null,null,null,null,null,null,null,null,null,null,null,{"$f":"SLOPE(C$3:C$54,B$3:B$54)","v":6.9589331393421772E-2},{"$f":"INTERCEPT(C$3:C$54,B$3:B$54)","v":0.9828241191948146},{"$f":"(CORREL(C$3:C$54,B$3:B$54))^2","v":0.75914405888172842}]

{"sheet":"25 Double-ring only","index":4,"n_rows":36,"n_cols":16,"rows_kept":36,"cut":false,"hidden":false,"merged":[[29,11,32,14],[35,13,35,14],[0,0,0,15],[33,13,34,14],[33,11,34,11],[33,12,34,12]]}
["25 Double-headed ligands, unconstrained optimization"]
[null,"ID","Assay ","Relative Binding Energy"," Proteins plus ligands","Ligands on their own","Binding energy","Distance in kcal/mol from trendline","Calc'd \nIC50","Dist. in IC50 from trend line","Corr. for desolv.","Atoms desolvated","Correction for methoxy - amide H interaction","No. of ligands used"]
[13204,"R-13204",100,{"$f":"MIN(G3-MIN('T-77'!G$3:'T-77'!G$79),90)","v":15.79798000000028},{"$f":"'T-77'!E13","v":-6915.90416},{"$f":"'T-77'!F13","v":-66.300110000000004},{"$f":"E3-F3+K3","v":-6836.0695599999999},{"$f":"IF(D3<>\"\",(D3-(L$36*C3+M$36)),\"\")","v":2.3463261196593361},{"$f":"IF(D3<>\"\", (D3-M$36)/L$36,\"\")","v":128.27454242212465},{"$f":"IF(D3<>\"\", C3-(D3-M$36)/L$36,\"\")","v":-28.274542422124654},{"$f":"'T-77'!K13","v":13.534489999999998},"N1 O N2 2-O-",null,1,"CORREL:",{"$f":"(CORREL($D$3:$D$27,$C$3:$C$27))^2","v":0.58034251625610367}]
[13226,"S-13226",19.5,{"$f":"G4-MIN('T-77'!G$3:'T-77'!G$79)","v":8.6078200000001743},{"$f":"'T-77'!E15","v":-6887.44128},{"$f":"'T-77'!F15","v":-32.675690000000003},{"$f":"E4-F4+K4+M4","v":-6843.25972},1.8363538946797648,41.629091801055949,-22.129091801055949,{"$f":"'T-77'!K15","v":11.505869999999994},"N1 O N2 -O-",null,{"$f":"IF(D4<>\"\",(N3+1),N3)","v":2},"AUE:",{"$f":"AVERAGE(ABS($H$3:$H$7))","v":1.4662941661976387}]
[13291,"S-13291",0.68,{"$f":"G5-MIN('T-77'!G$3:'T-77'!G$79)","v":6.7843300000004092},{"$f":"'T-77'!E16","v":-6891.7190199999995},{"$f":"'T-77'!F16","v":-35.129939999999998},-6845.0832099999998,1.5746171111506388,19.655017127753833,-18.975017127753834,{"$f":"'T-77'!K16","v":11.505869999999994},"N1 O N2 -O-",null,3]
[13294,"R-13294",1.71,{"$f":"G6-MIN('T-77'!G$3:'T-77'!G$79)","v":6.3754000000008091},{"$f":"'T-77'!E17","v":-6890.3156799999997},{"$f":"'T-77'!F17","v":-35.346290000000003},-6845.4921399999994,1.0802139011104028,14.727181846975872,-13.017181846975873,{"$f":"'T-77'!K17","v":9.4772499999999908},"N1 O N2",null,4]
[13813,"S-13813",20.5,{"$f":"G7-MIN('T-77'!G$3:'T-77'!G$79)","v":6.3604900000009366},{"$f":"'T-77'!E18","v":-6918.7092899999998},{"$f":"'T-77'!F18","v":-60.516840000000002},-6845.5070499999993,-0.49395980438805154,14.547508005399459,5.9524919946005408,{"$f":"'T-77'!K18","v":12.685400000000008},"N1 O 2N2",null,5]
[13943,"S'-13943",0.08,{"$f":"G8-MIN('T-77'!G$3:'T-77'!G$79)","v":5.2079600000006394},{"$f":"'T-77'!E19","v":-6922.3823599999996},{"$f":"'T-77'!F19","v":-64.216909999999999},-6846.6595799999996,4.803733059201587E-2,0.65887670869332082,-0.57887670869332086,{"$f":"'T-77'!K19","v":11.505869999999994},"N1 O N2 -O-",null,6]
[14229,"R-14229",2.75,{"$f":"G9-MIN('T-77'!G$3:'T-77'!G$79)","v":4.1577699999998003},{"$f":"'T-77'!E20","v":-6857.3602799999999},{"$f":"'T-77'!F20","v":-0.17326},-6847.7097700000004,-1.223719145921927,-11.996500332681491,14.746500332681491,{"$f":"'T-77'!K20","v":9.4772499999999908},"N1 O N2",null,7]
[14233,"R-14233",0.96,{"$f":"MAX(G10-MIN('T-77'!G$3:'T-77'!G$79),-4.5)","v":0.53875000000061846},{"$f":"'T-77'!E21","v":-6987.1685299999999},{"$f":"'T-77'!F21","v":-126.36248999999999},-6851.3287899999996,-4.6941983245883545,-55.607716036724881,56.567716036724882,{"$f":"'T-77'!K21","v":9.4772499999999908},"N1 O N2",null,8]
[14512,"S'-14512",47.5,{"$f":"G11-MIN('T-77'!G$3:'T-77'!G$79)","v":7.9343699999999444},{"$f":"'T-77'!E22","v":-6884.4362000000001},{"$f":"'T-77'!F22","v":-22.545470000000002},-6843.9331700000002,-1.160639679240651,33.513642531390488,13.986357468609512,{"$f":"'T-77'!K22","v":17.957559999999994},"N1 O N2 N3 -O-",null,9]
[15013,"R-15013",3.31,{"$f":"G12-MIN('T-77'!G$3:'T-77'!G$79)","v":5.2715799999996307},{"$f":"'T-77'!E23","v":-6891.9687100000001},{"$f":"'T-77'!F23","v":-35.895499999999998},-6846.5959600000006,-0.15638001740050012,1.425533301651601,1.8844666983483991,{"$f":"'T-77'!K23","v":9.4772499999999908},"N1 O N2 ",null,10]
[15339,"R'-15339",38.5,{"$f":"G13-MIN('T-77'!G$3:'T-77'!G$79)","v":8.2194099999996979},{"$f":"'T-77'!E50","v":-6917.3749100000005},{"$f":"'T-77'!F50","v":-64.220910000000003},-6843.6481300000005,{"$f":"IF(D13<>\"\",(D13-(L$36*C13+M$36)),\"\")","v":-0.1287463876236945},36.948534000427017,1.5514659995729829,{"$f":"'T-77'!K50","v":11.505869999999994},"N1 O N2 -O-",{"$f":"'T-77'!M50","v":-2},11]
[15340,"R'-15340",0.31,{"$f":"G14-MIN('T-77'!G$3:'T-77'!G$79)","v":6.6352900000001682},{"$f":"'T-77'!E51","v":-6923.5166300000001},{"$f":"'T-77'!F51","v":-70.807130000000001},-6845.23225,{"$f":"IF(D14<>\"\",(D14-(L$36*C14+M$36)),\"\")","v":1.4562810798057715},{"$f":"IF(D14<>\"\", (D14-M$36)/L$36,\"\")","v":17.859001745539143},{"$f":"IF(D14<>\"\", C14-(D14-M$36)/L$36,\"\")","v":-17.549001745539144},{"$f":"'T-77'!K51","v":9.4772499999999908},"N1 O N2",{"$f":"'T-77'!M51","v":-2},12]
[15341,"S'-15341",60.9,{"$f":"G15-MIN('T-77'!G$3:'T-77'!G$79)","v":5.5288600000003498},{"$f":"'T-77'!E52","v":-6930.6702800000003},{"$f":"'T-77'!F52","v":-70.797110000000004},-6846.3386799999998,-4.6781312467591913,4.5259012400355232,56.374098759964475,{"$f":"'T-77'!K52","v":13.534489999999998},"N1 O N2 2-O-",null,13]
[15359,"S-15359",92.1,{"$f":"G16-MIN('T-77'!G$3:'T-77'!G$79)","v":11.604030000000421},{"$f":"'T-77'!E53","v":-6928.1501699999999},{"$f":"'T-77'!F53","v":-76.380790000000005},-6840.2635099999998,-1.1920526576987562,77.735098566603554,14.36490143339644,{"$f":"'T-77'!K53","v":11.505869999999994},"N1 O N2 -O-",null,14]
[15381,"R-15381",0.05,{"$f":"G17-MIN('T-77'!G$3:'T-77'!G$79)","v":2.667009999999209},{"$f":"'T-77'!E54","v":-6853.7842600000004},{"$f":"'T-77'!F54","v":1.68537},-6849.200530000001,-2.4904231584373573,-29.960992356212781,30.010992356212782,{"$f":"'T-77'!K54","v":6.2690999999999732},"N1 O",null,15]
[16321,"R'-16321",0.47,{"$f":"G18-MIN('T-77'!G$3:'T-77'!G$79)","v":6.5281800000002477},{"$f":"'T-77'!E55","v":-6877.29},{"$f":"'T-77'!F55","v":-22.444769999999998},-6845.3393599999999,1.3358936879548784,16.568266321568654,-16.098266321568655,{"$f":"'T-77'!K55","v":11.505869999999994},"N1 O N2 -O-",{"$f":"'T-77'!M55","v":-2},16]
[16447,"R-16447",0.12,{"$f":"G19-MIN('T-77'!G$3:'T-77'!G$79)","v":4.8227900000001682},{"$f":"'T-77'!E56","v":-6933.6436700000004},{"$f":"'T-77'!F56","v":-75.093050000000005},-6847.04475,-0.34045201737119868,-3.982637279278765,4.1026372792787651,{"$f":"'T-77'!K56","v":11.505869999999994},"N1 O N2 -O-",null,17]
[16452,"S'-16452",0.16,{"$f":"G20-MIN('T-77'!G$3:'T-77'!G$79)","v":6.1970799999999144},{"$f":"'T-77'!E57","v":-6968.3860100000002},{"$f":"'T-77'!F57","v":-111.20968000000001},-6845.6704600000003,1.0305186346658042,12.57832608370687,-12.418326083706869,{"$f":"'T-77'!K57","v":11.505869999999994},"N1 O N2 -O-",null,18]
[16453,"R-16453",12.1,{"$f":"G21-MIN('T-77'!G$3:'T-77'!G$79)","v":3.9026199999998425},{"$f":"'T-77'!E58","v":-6899.6414599999998},{"$f":"'T-77'!F58","v":-45.407440000000001},-6847.9649200000003,-2.2547667322130893,-15.071200579402246,27.171200579402246,{"$f":"'T-77'!K58","v":6.2690999999999732},"N1 O",null,19]
[16454,"R-16454",5.77,{"$f":"G22-MIN('T-77'!G$3:'T-77'!G$79)","v":4.7214899999999034},{"$f":"'T-77'!E59","v":-6978.6988600000004},{"$f":"'T-77'!F59","v":-122.07556},-6847.1460500000003,-0.91060991710893013,-5.2033589527793662,10.973358952779366,{"$f":"'T-77'!K59","v":9.4772499999999908},"N1 O N2",null,20]
[17142,"R'-17142",23.3,{"$f":"G23-MIN('T-77'!G$3:'T-77'!G$79)","v":8.4332500000000437},{"$f":"'T-77'!E65","v":-6964.3388800000002},{"$f":"'T-77'!F65","v":-111.39872},-6843.4342900000001,{"$f":"IF(D23<>\"\",(D23-(L$36*C23+M$36)),\"\")","v":1.3464458382190374},{"$f":"IF(D23<>\"\", (D23-M$36)/L$36,\"\")","v":39.525425635778532},{"$f":"IF(D23<>\"\", C23-(D23-M$36)/L$36,\"\")","v":-16.225425635778532},{"$f":"'T-77'!K65","v":11.505869999999994},"N1 O N2 2-O-",{"$f":"'T-77'!M65","v":-2},21]
[17145,"S-17145",0.25,{"$f":"G24-MIN('T-77'!G$3:'T-77'!G$79)","v":10.37177999999949},{"$f":"'T-77'!E66","v":-6974.8927700000004},{"$f":"'T-77'!F66","v":-121.89113999999999},-6841.4957600000007,5.1977501017492074,62.885796669581651,-62.635796669581651,{"$f":"'T-77'!K66","v":11.505869999999994},"N1 O N2 -O-",null,22]
[17396,"R'-17396",4.18,{"$f":"G25-MIN('T-77'!G$3:'T-77'!G$79)","v":5.7321800000008807},{"$f":"'T-77'!E67","v":-6959.6633199999997},{"$f":"'T-77'!F67","v":-106.05071},-6846.1353599999993,0.23202416441108653,6.9760209898493564,-2.7960209898493567,{"$f":"'T-77'!K67","v":9.4772499999999908},"N1 O N2 -O-",{"$f":"'T-77'!M67","v":-2},23]
[18301,"S'-18301",0.4,{"$f":"G26-MIN('T-77'!G$3:'T-77'!G$79)","v":4.8428100000000995},-6970.0047500000001,-109.44553000000001,-6847.0247300000001,-0.34366745311046909,-3.7413850788509833,4.1413850788509832,{"$f":"'T-77'!K68","v":13.534489999999998},"N1 O N2 2-O-",null,24]
[19349,"D-19349",76.599999999999994,{"$f":"G27-MIN('T-77'!G$3:'T-77'!G$79)","v":14.093120000000454},{"$f":"'T-77'!E78","v":-6895.65697},-46.37668,-6837.7744199999997,{"$f":"IF(D27<>\"\",(D27-(L$36*C27+M$36)),\"\")","v":2.5832846778642384},107.73002561779514,-31.130025617795141,{"$f":"'T-77'!K78","v":11.505869999999994},"N1 O N2 -O-",null,25]
[]
[]
[null,null,null,null,null,null,null," kcal mol-1 ",null,"IC50",null,"Results for \nOptimized globule"]
[null,null,null,null,null,null,"AUE:",{"$f":"AVERAGE(ABS($H$3:$H$27))","v":1.6054197233489742},null,{"$f":"AVERAGE(ABS(J3:J27))","v":19.346205837633836}]
[null,null,null,{"$f":"MAX(D3:D27)","v":15.79798000000028},null,null,"Max:",{"$f":"MAX(H3:H27)","v":5.1977501017492074},null,{"$f":"MAX(J3:J27)","v":56.567716036724882}]
[null,null,null,null,null,null,"Min:",{"$f":"MIN(H3:H27)","v":-4.6941983245883545},null,{"$f":"MIN(J3:J27)","v":-62.635796669581651}]
[null,null,null,null,null,null,null,null,"Ranges",null,null,"SLOPE","INTERCEPT","CORREL (Correlation) i.e.: R2"]
[null,null,null,null,null,null,"Max-Min:",{"$f":"H32-H33","v":9.8919484263375619},null,{"$f":"J32-J33","v":119.20351270630653}]
[null,null,null,null,null,null,null,null,null,null,null,{"$f":"SLOPE(D$3:D$27,C$3:C$27)","v":8.2983699068578054E-2},{"$f":"INTERCEPT(D$3:D$27,C$3:C$27)","v":5.1532839734831377},{"$f":"(CORREL($D$3:$D$27,$C$3:$C$27))^2","v":0.58034251625610367}]

{"sheet":"23 Double-ring only","index":5,"n_rows":35,"n_cols":16,"rows_kept":35,"cut":false,"hidden":false,"merged":[[0,0,0,16],[28,11,31,15],[34,14,34,15],[32,14,33,15],[32,13,33,13],[32,11,33,11]]}
["23 Double-headed ligands, unconstrained optimization"]
[null,"ID","Assay ","Relative Binding Energy"," Proteins plus ligands","Ligands on their own","Binding energy","Distance in kcal/mol from trendline","Calc'd \nIC50","Dist. in IC50 from trend line","Corr. for desolv.","Atoms desolvated","Correction for methoxy - amide H interaction","No. of ligands used"]
[13204,"R-13204",100,{"$f":"G3-MIN('T-77'!G$3:'T-77'!G$79)","v":15.79798000000028},{"$f":"'T-77'!E13","v":-6915.90416},{"$f":"'T-77'!F13","v":-66.300110000000004},{"$f":"E3-F3+K3","v":-6836.0695599999999},{"$f":"IF(D3<>\"\",(D3-(L$35*C3+N$35)),\"\")","v":1.2338413716049814},{"$f":"IF(D3<>\"\", (D3-N$35)/L$35,\"\")","v":112.7064589007655},{"$f":"IF(D3<>\"\", C3-(D3-N$35)/L$35,\"\")","v":-12.706458900765497},{"$f":"'T-77'!K13","v":13.534489999999998},"N1 O N2 2-O-",null,1,"CORREL:",{"$f":"(CORREL($D$3:$D$27,$C$3:$C$27))^2","v":0.76338828317086282}]
[13226,"S-13226",19.5,{"$f":"G4-MIN('T-77'!G$3:'T-77'!G$79)","v":8.6078200000001743},{"$f":"'T-77'!E15","v":-6887.44128},{"$f":"'T-77'!F15","v":-32.675690000000003},{"$f":"E4-F4+K4+M4","v":-6843.25972},1.8605114727290557,38.660090678336424,-19.160090678336424,{"$f":"'T-77'!K15","v":11.505869999999994},"N1 O N2 -O-",null,{"$f":"IF(D4<>\"\",(N3+1),N3)","v":2},"AUE:",{"$f":"AVERAGE(ABS($H$3:$H$7))","v":1.3596692363400447}]
[13291,"S-13291",0.68,{"$f":"G5-MIN('T-77'!G$3:'T-77'!G$79)","v":6.7843300000004092},{"$f":"'T-77'!E16","v":-6891.7190199999995},{"$f":"'T-77'!F16","v":-35.129939999999998},{"$f":"E5-F5+K5+M5","v":-6845.0832099999998},1.8645089572405578,19.881257941666057,-19.201257941666057,{"$f":"'T-77'!K16","v":11.505869999999994},"N1 O N2 -O-",null,{"$f":"IF(D5<>\"\",(N4+1),N4)","v":3}]
[13294,"R-13294",1.71,{"$f":"G6-MIN('T-77'!G$3:'T-77'!G$79)","v":6.3754000000008091},{"$f":"'T-77'!E17","v":-6890.3156799999997},{"$f":"'T-77'!F17","v":-35.346290000000003},-6845.4921399999994,1.3555623733383753,15.669977336343244,-13.959977336343243,{"$f":"'T-77'!K17","v":9.4772499999999908},"N1 O N2",null,4]
[13813,"S-13813",20.5,{"$f":"G7-MIN('T-77'!G$3:'T-77'!G$79)","v":6.3604900000009366},{"$f":"'T-77'!E18","v":-6918.7092899999998},{"$f":"'T-77'!F18","v":-60.516840000000002},-6845.5070499999993,-0.48392200678725317,15.516429800518315,4.9835701994816848,{"$f":"'T-77'!K18","v":12.685400000000008},"N1 O 2N2",null,5]
[13943,"S'-13943",0.08,{"$f":"G8-MIN('T-77'!G$3:'T-77'!G$79)","v":5.2079600000006394},{"$f":"'T-77'!E19","v":-6922.3823599999996},{"$f":"'T-77'!F19","v":-64.216909999999999},-6846.6595799999996,0.34640104495103063,3.6473391589447015,-3.5673391589447014,{"$f":"'T-77'!K19","v":11.505869999999994},"N1 O N2 -O-",null,6]
[14229,"R-14229",2.75,{"$f":"G9-MIN('T-77'!G$3:'T-77'!G$79)","v":4.1577699999998003},{"$f":"'T-77'!E20","v":-6857.3602799999999},{"$f":"'T-77'!F20","v":-0.17326},-6847.7097700000004,-0.96305524536038689,-7.1678242648975754,9.9178242648975754,{"$f":"'T-77'!K20","v":9.4772499999999908},"N1 O N2",null,7]
[14233,"R-14233",0.96,{"$f":"G10-MIN('T-77'!G$3:'T-77'!G$79)","v":0.53875000000061846},{"$f":"'T-77'!E21","v":-6987.1685299999999},{"$f":"'T-77'!F21","v":-126.36248999999999},-6851.3287899999996,-4.4082600170240127,-44.437549489965001,45.397549489965002,{"$f":"'T-77'!K21","v":9.4772499999999908},"N1 O N2",null,8]
[14512,"S'-14512",47.5,{"$f":"G11-MIN('T-77'!G$3:'T-77'!G$79)","v":7.9343699999999444},{"$f":"'T-77'!E22","v":-6884.4362000000001},{"$f":"'T-77'!F22","v":-22.545470000000002},-6843.9331700000002,-1.5318359537491499,31.724705835800076,15.775294164199924,{"$f":"'T-77'!K22","v":17.957559999999994},"N1 O N2 N3 -O-",null,9]
[15013,"R-15013",3.31,{"$f":"G12-MIN('T-77'!G$3:'T-77'!G$79)","v":5.2715799999996307},{"$f":"'T-77'!E23","v":-6891.9687100000001},{"$f":"'T-77'!F23","v":-35.895499999999998},-6846.5959600000006,9.6376806109883972E-2,4.3025165049615044,-0.99251650496150434,{"$f":"'T-77'!K23","v":9.4772499999999908},"N1 O N2 ",null,10]
[15339,"R'-15339",38.5,{"$f":"G13-MIN('T-77'!G$3:'T-77'!G$79)","v":8.2194099999996979},{"$f":"'T-77'!E50","v":-6917.3749100000005},{"$f":"'T-77'!F50","v":-64.220910000000003},-6843.6481300000005,-0.37286463809576098,34.660131027743319,3.8398689722566814,11.505869999999994,"N1 O N2 -O-",{"$f":"'T-77'!M50","v":-2},11]
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[15341,"S'-15341",60.9,null,{"$f":"'T-77'!E52","v":-6930.6702800000003},{"$f":"'T-77'!F52","v":-70.797110000000004},-6846.3386799999998,null,null,null,{"$f":"'T-77'!K52","v":13.534489999999998},"N1 O N2 2-O-",null,12]
[15359,"S-15359",92.1,{"$f":"G16-MIN('T-77'!G$3:'T-77'!G$79)","v":11.604030000000421},{"$f":"'T-77'!E53","v":-6928.1501699999999},{"$f":"'T-77'!F53","v":-76.380790000000005},-6840.2635099999998,{"$f":"IF(D16<>\"\",(D16-(L$35*C16+N$35)),\"\")","v":-2.1929911402100188},{"$f":"IF(D16<>\"\", (D16-N$35)/L$35,\"\")","v":69.51593657491442},{"$f":"IF(D16<>\"\", C16-(D16-N$35)/L$35,\"\")","v":22.584063425085574},{"$f":"'T-77'!K53","v":11.505869999999994},"N1 O N2 -O-",null,13]
[15381,"R-15381",0.05,{"$f":"G17-MIN('T-77'!G$3:'T-77'!G$79)","v":2.667009999999209},{"$f":"'T-77'!E54","v":-6853.7842600000004},{"$f":"'T-77'!F54","v":1.68537},-6849.200530000001,-2.1916358506648876,-22.520106257413811,22.570106257413812,{"$f":"'T-77'!K54","v":6.2690999999999732},"N1 O",null,14]
[16321,"R'-16321",0.47,{"$f":"G18-MIN('T-77'!G$3:'T-77'!G$79)","v":6.5281800000002477},{"$f":"'T-77'!E55","v":-6877.29},{"$f":"'T-77'!F55","v":-22.444769999999998},-6845.3393599999999,1.6287506879389815,17.243350409679717,-16.773350409679718,{"$f":"'T-77'!K55","v":11.505869999999994},"N1 O N2 -O-",{"$f":"'T-77'!M55","v":-2},15]
[16447,"R-16447",0.12,{"$f":"G19-MIN('T-77'!G$3:'T-77'!G$79)","v":4.8227900000001682},{"$f":"'T-77'!E56","v":-6933.6436700000004},{"$f":"'T-77'!F56","v":-75.093050000000005},-6847.04475,-4.2653094230123756E-2,-0.31925402511065742,0.43925402511065742,{"$f":"'T-77'!K56","v":11.505869999999994},"N1 O N2 -O-",null,16]
[16452,"S'-16452",0.16,{"$f":"G20-MIN('T-77'!G$3:'T-77'!G$79)","v":6.1970799999999144},{"$f":"'T-77'!E57","v":-6968.3860100000002},{"$f":"'T-77'!F57","v":-111.20968000000001},-6845.6704600000003,1.3277527665889401,13.833585881703902,-13.673585881703902,{"$f":"'T-77'!K57","v":11.505869999999994},"N1 O N2 -O-",null,17]
[16453,"R-16453",12.1,{"$f":"G21-MIN('T-77'!G$3:'T-77'!G$79)","v":3.9026199999998425},{"$f":"'T-77'!E58","v":-6899.6414599999998},{"$f":"'T-77'!F58","v":-45.407440000000001},-6847.9649200000003,-2.1261227788449544,-9.7954335047405525,21.895433504740552,{"$f":"'T-77'!K58","v":6.2690999999999732},"N1 O",null,18]
[16454,"R-16454",5.77,{"$f":"G22-MIN('T-77'!G$3:'T-77'!G$79)","v":4.7214899999999034},{"$f":"'T-77'!E59","v":-6978.6988600000004},{"$f":"'T-77'!F59","v":-122.07556},-6847.1460500000003,-0.69258775350183654,-1.3624710190233891,7.1324710190233889,{"$f":"'T-77'!K59","v":9.4772499999999908},"N1 O N2",null,19]
[17142,"R'-17142",23.3,{"$f":"G23-MIN('T-77'!G$3:'T-77'!G$79)","v":8.4332500000000437},{"$f":"'T-77'!E65","v":-6964.3388800000002},{"$f":"'T-77'!F65","v":-111.39872},-6843.4342900000001,{"$f":"IF(D23<>\"\",(D23-(L$35*C23+N$35)),\"\")","v":1.3169482505640566},{"$f":"IF(D23<>\"\", (D23-N$35)/L$35,\"\")","v":36.86231781923469},{"$f":"IF(D23<>\"\", C23-(D23-N$35)/L$35,\"\")","v":-13.562317819234689},{"$f":"'T-77'!K65","v":11.505869999999994},"N1 O N2 2-O-",{"$f":"'T-77'!M65","v":-2},20]
[17145,"S-17145",0.25,null,{"$f":"'T-77'!E66","v":-6974.8927700000004},{"$f":"'T-77'!F66","v":-121.89113999999999},-6841.4957600000007,null,null,null,{"$f":"'T-77'!K66","v":11.505869999999994},"N1 O N2 -O-",null,20]
[17396,"R'-17396",4.18,{"$f":"G25-MIN('T-77'!G$3:'T-77'!G$79)","v":5.7321800000008807},{"$f":"'T-77'!E67","v":-6959.6633199999997},{"$f":"'T-77'!F67","v":-106.05071},-6846.1353599999993,{"$f":"IF(D25<>\"\",(D25-(L$35*C25+N$35)),\"\")","v":0.47249677893128261},{"$f":"IF(D25<>\"\", (D25-N$35)/L$35,\"\")","v":9.0459098652403984},{"$f":"IF(D25<>\"\", C25-(D25-N$35)/L$35,\"\")","v":-4.8659098652403987},{"$f":"'T-77'!K67","v":9.4772499999999908},"N1 O N2 -O-",{"$f":"'T-77'!M67","v":-2},21]
[18301,"S'-18301",0.4,{"$f":"G26-MIN('T-77'!G$3:'T-77'!G$79)","v":4.8428100000000995},-6970.0047500000001,-109.44553000000001,-6847.0247300000001,{"$f":"IF(D26<>\"\",(D26-(L$35*C26+N$35)),\"\")","v":-4.9822068494972171E-2},{"$f":"IF(D26<>\"\", (D26-N$35)/L$35,\"\")","v":-0.11308221644326716},{"$f":"IF(D26<>\"\", C26-(D26-N$35)/L$35,\"\")","v":0.51308221644326713},{"$f":"'T-77'!K68","v":13.534489999999998},"N1 O N2 2-O-",null,22]
[19349,"D-19349",76.599999999999994,{"$f":"G27-MIN('T-77'!G$3:'T-77'!G$79)","v":14.093120000000454},{"$f":"'T-77'!E78","v":-6895.65697},-46.37668,-6837.7744199999997,{"$f":"IF(D27<>\"\",(D27-(L$35*C27+N$35)),\"\")","v":1.8012027923046077},{"$f":"IF(D27<>\"\", (D27-N$35)/L$35,\"\")","v":95.149312560812604},{"$f":"IF(D27<>\"\", C27-(D27-N$35)/L$35,\"\")","v":-18.549312560812609},{"$f":"'T-77'!K78","v":11.505869999999994},"N1 O N2 -O-",null,23]
[]
[null,null,null,null,null,null,null," kcal mol-1 ",null,"IC50",null,"Results for \nOptimized globule"]
[null,null,null,null,null,null,"AUE:",{"$f":"AVERAGE(ABS($H$3:$H$7))","v":1.3596692363400447},null,{"$f":"AVERAGE(ABS(J3:J27))","v":12.403881403089461}]
[null,null,null,{"$f":"MAX(D3:D27)","v":15.79798000000028},null,null,"Max:",{"$f":"MAX(H3:H27)","v":1.8645089572405578},null,{"$f":"MAX(J3:J27)","v":45.397549489965002}]
[null,null,null,null,null,null,"Min:",{"$f":"MIN(H3:H27)","v":-4.4082600170240127},null,{"$f":"MIN(J3:J27)","v":-19.201257941666057}]
[null,null,null,null,null,null,null,null,"Ranges",null,null,"SLOPE",null,"INTERCEPT","CORREL (Correlation) i.e.: R2"]
[null,null,null,null,null,null,"Max-Min:",{"$f":"H31-H32","v":6.2727689742645705},null,{"$f":"J31-J32","v":64.598807431631059}]
[null,null,null,null,null,null,null,null,null,null,null,{"$f":"SLOPE(D$3:D$27,C$3:C$27)","v":9.7103479517070546E-2},null,{"$f":"INTERCEPT(D$3:D$27,C$3:C$27)","v":4.8537906766882433},{"$f":"(CORREL($D$3:$D$27,$C$3:$C$27))^2","v":0.76338828317086282}]

{"sheet":"Desolvation","index":12,"n_rows":10,"n_cols":9,"rows_kept":10,"cut":false,"hidden":false,"merged":[[1,1,1,3],[1,5,1,8],[8,1,8,3],[9,1,9,3],[8,5,8,8]]}
[]
[null,"Calculation of atom-specific solvation energy ",null,null,null,"Comparison of PM6-ORG and reference solvation energy"]
[null,"S66 system","Label in Raw Data","Solvation energy",null,null,"PM6-ORG separated","PM6-ORG together","PM6-ORG"]
[null,"Water - Pyridine","N1",-3.8949799999999968,null,"Water - Pyridine",-33.26502,-37.159999999999997,{"$f":"H4-G4","v":-3.8949799999999968}]
[null,"Water - Peptide","O",-2.3741199999999765,null,"Water - Peptide",-128.41443000000001,-130.78854999999999,-2.3741199999999765]
[null,"Peptide - Water","N2",-3.2081500000000176,null,"Peptide - Water",-128.3235,-131.53165000000001,-3.2081500000000176]
[null,"Water - Dimethylamine","N3",-6.4516899999999993,null,"Dimethylamine - Water",-71.868949999999998,-78.320639999999997,-6.4516899999999993]
[null,"Water - CH3-O-CH3",">O",-2.0286200000000036,null,"00 Water - Dimethyl ether",-113.62899,-115.65761000000001,-2.0286200000000036]
[null,"All energies in kcal mol-1",null,null,null,"All energies in kcal mol-1"]
[null,"COSMO used",null,null,null,"Original data"]