[
  {
    "molid": "mol17420",
    "smiles": "O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -2.7367000579833984,
        "relative_population": 0.06612364797101317
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.9376020431518555,
        "relative_population": 0.5973053332178503
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.363865375518799,
        "relative_population": 0.33653150186430447
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -6.456088066101074,
        "relative_population": 0.9524385700877591
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(CCOCCc1ccccc1)NCCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 1.2483320236206055,
        "relative_population": 0.13061262792582723
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -0.6448599100112915,
        "relative_population": 0.8673372077351716
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]