[
  {
    "molid": "mol3527",
    "smiles": "Nc1cc(O)cc2ccccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(O)cc2ccccc12",
        "std_free_energy": -6.315432071685791,
        "relative_population": 0.9999975318113403
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(O)cc2ccccc12",
        "std_free_energy": -0.022002875804901123,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc([O-])cc2ccccc12",
        "std_free_energy": -0.003444574773311615,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.84000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.45000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]