[
  {
    "molid": "mol3508",
    "smiles": "Nc1ccc2c(c1O)Cc1ccccc1-2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc2c(c1O)Cc1ccccc1-2",
        "std_free_energy": -5.728836536407471,
        "relative_population": 0.9996969915670544
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2c(c1O)Cc1ccccc1-2",
        "std_free_energy": -1.711076259613037,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2c(c1[O-])Cc1ccccc1-2",
        "std_free_energy": 2.0961453914642334,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.8200002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]