[
  {
    "molid": "mol3525",
    "smiles": "Nc1cc(O)c(O)c2ccccc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1cc(O)c(O)c2ccccc12",
        "std_free_energy": -6.240885257720947,
        "relative_population": 0.9999830339828667
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(O)c(O)c2ccccc12",
        "std_free_energy": -1.7987085580825806,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(O)c([O-])c2ccccc12",
        "std_free_energy": 0.039923295378685,
        "relative_population": 0.5043726018906065
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1cc([O-])c(O)c2ccccc12",
        "std_free_energy": 0.057453691959381104,
        "relative_population": 0.49560779984457154
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.31999969482422,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.40999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]