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[null,null,"Affinity (kCal/mol)"]
["Ligand ID","ZINC ID","A site","B site","C site"]
[" lig_ChEBI_65932_2","ZINC14680812",-8.4,-9.7,-9.2]
[" lig_ChEBI_65932_1","ZINC03780340",-8.2,-9.6,-9.6]
[" lig_ChEBI_65932_3","ZINC85810457",{"v":-8,"d":"-8.0"},-8.4,-8.5]
[" lig_ChEBI_65932_4","ZINC03917574",-7.9,-8.7,{"v":-9,"d":"-9.0"}]
[" lig_21","ZINC15271738",-6.7,-7.2,-7.9]
[" lig_22","ZINC15271426",-6.6,-7.1,-7.7]
[" lig_25","ZINC72194126",-6.5,-7.5,-7.3]
[" lig_43","ZINC72194127",-6.5,-7.2,-8.2]
[" lig_55","ZINC14648318",-6.5,-7.5,{"v":-8,"d":"-8.0"}]
[" zinc_6520226","ZINC6520226",-6.5,-7.2,{"v":-8,"d":"-8.0"}]
[" lig_01","ZINC06520226",-6.4,{"v":-7,"d":"-7.0"},{"v":-7,"d":"-7.0"}]
[" lig_02","ZINC14437975",-6.4,{"v":-7,"d":"-7.0"},-7.9]
[" lig_07","ZINC05784821",-6.4,{"v":-7,"d":"-7.0"},-7.7]
[" lig_10","ZINC14757023",-6.4,-7.4,-7.8]
[" lig_11","ZINC14437983",-6.4,-6.9,-7.7]
[" lig_12","ZINC04731234",-6.4,{"v":-7,"d":"-7.0"},-7.5]
[" lig_13","ZINC14761167",-6.4,-7.1,{"v":-8,"d":"-8.0"}]
[" lig_19","ZINC15271652",-6.4,-7.1,-7.9]
[" lig_20","ZINC06525297",-6.4,-7.4,-7.7]
[" lig_23","ZINC14644214",-6.4,-7.4,-7.6]
[" lig_24","ZINC14644604",-6.4,-7.2,-7.7]
[" lig_27","ZINC00517261",-6.4,-7.2,-7.5]
[" lig_40","ZINC14437977",-6.4,-6.9,-7.1]
[" lig_41","ZINC14647575",-6.4,-6.8,-7.1]
[" lig_46","ZINC14647044",-6.4,-6.8,-7.3]
[" lig_53","ZINC14437100",-6.4,-7.5,-7.5]
[" lig_59","ZINC14647277",-6.4,-7.1,-7.8]
[" lig_03","ZINC03869685",-6.3,-7.4,-7.8]
[" lig_04","ZINC03874317",-6.3,-6.8,-7.5]
[" lig_09","ZINC04098600",-6.3,{"v":-7,"d":"-7.0"},-7.3]
[" lig_14","ZINC14436449",-6.3,-7.1,{"v":-8,"d":"-8.0"}]
[" lig_18","ZINC00039111",-6.3,-7.5,-8.3]
[" lig_33","ZINC00057845",-6.3,-7.5,-7.7]
[" lig_37","ZINC06483599",-6.3,{"v":-7,"d":"-7.0"},-8.1]
[" lig_39","ZINC14436799",-6.3,-6.8,-7.8]
[" lig_44","ZINC05783969",-6.3,-7.6,-8.4]
[" lig_45","ZINC15271600",-6.3,-7.1,-7.6]
[" lig_49","ZINC05998785",-6.3,-6.9,-7.8]
[" lig_06","ZINC14644457",-6.2,-6.7,-7.4]
[" lig_08","ZINC14644627",-6.2,-7.5,-8.1]
[" lig_15","ZINC14436469",-6.2,-6.6,-7.5]
[" lig_26","ZINC03869768",-6.2,-6.8,-7.8]
[" lig_28","ZINC03875620",-6.2,-6.9,{"v":-8,"d":"-8.0"}]
[" lig_29","ZINC13838621",-6.2,-6.8,-7.5]
[" lig_31","ZINC14435547",-6.2,-6.6,-7.5]
[" lig_32","ZINC38981175",-6.2,-7.1,-7.2]
[" lig_35","ZINC06018683",-6.2,{"v":-7,"d":"-7.0"},-7.4]
[" lig_38","ZINC14761198",-6.2,-7.9,-8.1]
[" lig_42","ZINC06536273",-6.2,-7.2,-7.7]
[" lig_48","ZINC06483403",-6.2,-6.8,-7.8]
[" lig_50","ZINC06483609",-6.2,-6.8,-7.2]
[" lig_52","ZINC00120273",-6.2,-7.4,-7.7]
[" lig_60","ZINC14761196",-6.2,-6.8,-7.7]
[" lig_ChEBI_65932_5","ZINC26330131",-6.2,-6.8,-6.9]
[" lig_05","ZINC14437979",-6.1,-6.6,-7.9]
[" lig_17","ZINC06484604",-6.1,-6.8,-7.5]
[" lig_34","ZINC13838627",-6.1,-6.8,{"v":-8,"d":"-8.0"}]
[" lig_36","ZINC01645590",-6.1,{"v":-7,"d":"-7.0"},{"v":-8,"d":"-8.0"}]
[" lig_51","ZINC14436750",-6.1,-6.8,-7.1]
[" lig_57","ZINC14644576",-6.1,-6.9,-7.9]
[" lig_58","ZINC02019622",-6.1,{"v":-7,"d":"-7.0"},-7.6]
[" lig_16","ZINC13838618",{"v":-6,"d":"-6.0"},-6.9,-8.5]
[" lig_30","ZINC14436832",{"v":-6,"d":"-6.0"},-7.2,-7.8]
[" lig_47","ZINC14436886",{"v":-6,"d":"-6.0"},-6.9,-8.5]
[" lig_54","ZINC14437981",{"v":-6,"d":"-6.0"},{"v":-7,"d":"-7.0"},-7.1]
[" lig_56","ZINC06483700",{"v":-6,"d":"-6.0"},-6.5,-7.1]
["lig_ChEBI_65932","ChEBI 65932",-5.9,-6.7,{"v":-8,"d":"-8.0"}]

{"sheet":"Sheet2","index":1,"n_rows":67,"n_cols":5,"rows_kept":67,"flags":["formulas_cached_only"]}
[" lig_ChEBI_65932_1","ZINC03780340",-8.2,-9.6,-9.6]
[" lig_ChEBI_65932_2","ZINC14680812",-8.4,-9.7,-9.2]
[" lig_ChEBI_65932_4","ZINC03917574",-7.9,-8.7,{"v":-9,"d":"-9.0"}]
[" lig_ChEBI_65932_3","ZINC85810457",{"v":-8,"d":"-8.0"},-8.4,-8.5]
[" lig_16","ZINC13838618",{"v":-6,"d":"-6.0"},-6.9,-8.5]
[" lig_47","ZINC14436886",{"v":-6,"d":"-6.0"},-6.9,-8.5]
[" lig_44","ZINC05783969",-6.3,-7.6,-8.4]
[" lig_18","ZINC00039111",-6.3,-7.5,-8.3]
[" lig_43","ZINC72194127",-6.5,-7.2,-8.2]
[" lig_38","ZINC14761198",-6.2,-7.9,-8.1]
[" lig_08","ZINC14644627",-6.2,-7.5,-8.1]
[" lig_37","ZINC06483599",-6.3,{"v":-7,"d":"-7.0"},-8.1]
[" lig_55","ZINC14648318",-6.5,-7.5,{"v":-8,"d":"-8.0"}]
[" zinc_6520226","ZINC6520226",-6.5,-7.2,{"v":-8,"d":"-8.0"}]
[" lig_13","ZINC14761167",-6.4,-7.1,{"v":-8,"d":"-8.0"}]
[" lig_14","ZINC14436449",-6.3,-7.1,{"v":-8,"d":"-8.0"}]
[" lig_36","ZINC01645590",-6.1,{"v":-7,"d":"-7.0"},{"v":-8,"d":"-8.0"}]
[" lig_28","ZINC03875620",-6.2,-6.9,{"v":-8,"d":"-8.0"}]
[" lig_34","ZINC13838627",-6.1,-6.8,{"v":-8,"d":"-8.0"}]
["lig_ChEBI_65932","ChEBI 65932",-5.9,-6.7,{"v":-8,"d":"-8.0"}]
[" lig_21","ZINC15271738",-6.7,-7.2,-7.9]
[" lig_19","ZINC15271652",-6.4,-7.1,-7.9]
[" lig_02","ZINC14437975",-6.4,{"v":-7,"d":"-7.0"},-7.9]
[" lig_57","ZINC14644576",-6.1,-6.9,-7.9]
[" lig_05","ZINC14437979",-6.1,-6.6,-7.9]
[" lig_10","ZINC14757023",-6.4,-7.4,-7.8]
[" lig_03","ZINC03869685",-6.3,-7.4,-7.8]
[" lig_30","ZINC14436832",{"v":-6,"d":"-6.0"},-7.2,-7.8]
[" lig_59","ZINC14647277",-6.4,-7.1,-7.8]
[" lig_49","ZINC05998785",-6.3,-6.9,-7.8]
[" lig_39","ZINC14436799",-6.3,-6.8,-7.8]
[" lig_26","ZINC03869768",-6.2,-6.8,-7.8]
[" lig_48","ZINC06483403",-6.2,-6.8,-7.8]
[" lig_33","ZINC00057845",-6.3,-7.5,-7.7]
[" lig_20","ZINC06525297",-6.4,-7.4,-7.7]
[" lig_52","ZINC00120273",-6.2,-7.4,-7.7]
[" lig_24","ZINC14644604",-6.4,-7.2,-7.7]
[" lig_42","ZINC06536273",-6.2,-7.2,-7.7]
[" lig_22","ZINC15271426",-6.6,-7.1,-7.7]
[" lig_07","ZINC05784821",-6.4,{"v":-7,"d":"-7.0"},-7.7]
[" lig_11","ZINC14437983",-6.4,-6.9,-7.7]
[" lig_60","ZINC14761196",-6.2,-6.8,-7.7]
[" lig_23","ZINC14644214",-6.4,-7.4,-7.6]
[" lig_45","ZINC15271600",-6.3,-7.1,-7.6]
[" lig_58","ZINC02019622",-6.1,{"v":-7,"d":"-7.0"},-7.6]
[" lig_53","ZINC14437100",-6.4,-7.5,-7.5]
[" lig_27","ZINC00517261",-6.4,-7.2,-7.5]
[" lig_12","ZINC04731234",-6.4,{"v":-7,"d":"-7.0"},-7.5]
[" lig_04","ZINC03874317",-6.3,-6.8,-7.5]
[" lig_29","ZINC13838621",-6.2,-6.8,-7.5]
[" lig_17","ZINC06484604",-6.1,-6.8,-7.5]
[" lig_15","ZINC14436469",-6.2,-6.6,-7.5]
[" lig_31","ZINC14435547",-6.2,-6.6,-7.5]
[" lig_35","ZINC06018683",-6.2,{"v":-7,"d":"-7.0"},-7.4]
[" lig_06","ZINC14644457",-6.2,-6.7,-7.4]
[" lig_25","ZINC72194126",-6.5,-7.5,-7.3]
[" lig_09","ZINC04098600",-6.3,{"v":-7,"d":"-7.0"},-7.3]
[" lig_46","ZINC14647044",-6.4,-6.8,-7.3]
[" lig_32","ZINC38981175",-6.2,-7.1,-7.2]
[" lig_50","ZINC06483609",-6.2,-6.8,-7.2]
[" lig_54","ZINC14437981",{"v":-6,"d":"-6.0"},{"v":-7,"d":"-7.0"},-7.1]
[" lig_40","ZINC14437977",-6.4,-6.9,-7.1]
[" lig_41","ZINC14647575",-6.4,-6.8,-7.1]
[" lig_51","ZINC14436750",-6.1,-6.8,-7.1]
[" lig_56","ZINC06483700",{"v":-6,"d":"-6.0"},-6.5,-7.1]
[" lig_01","ZINC06520226",-6.4,{"v":-7,"d":"-7.0"},{"v":-7,"d":"-7.0"}]
[" lig_ChEBI_65932_5","ZINC26330131",-6.2,-6.8,-6.9]

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[]
["Ligands","Protohypericin"]
["pH range","Reference(pH 7)"]
["xlogP",6.77]
["Apolar desolvation (kcal/mol)",4.54]
["Polar desolvation (kcal/mol)",-22.49]
["H-bond Donors",6]
["H-bond acceptors",8]
["Net charge",0]
["tPSA(2)",156]
["Molecular weight (g/mol)",506.466]
["Rotatble bonds",0]