[
  {
    "molid": "mol3529",
    "smiles": "Nc1cccc2cc(O)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2cc(O)ccc12",
        "std_free_energy": -5.948661804199219,
        "relative_population": 0.999993694725554
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2cc(O)ccc12",
        "std_free_energy": -0.9657517671585083,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.97000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]