[
  {
    "molid": "mol3468",
    "smiles": "N=C(c1ccccc1)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(c1ccccc1)c1ccc(O)cc1",
        "std_free_energy": -3.8710312843322754,
        "relative_population": 0.4075448827956994
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH2+]=C(c1ccccc1)c1ccc([O-])cc1",
        "std_free_energy": -4.245155334472656,
        "relative_population": 0.5924551172043007
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH2+]=C(c1ccccc1)c1ccc(O)cc1",
        "std_free_energy": -4.7263078689575195,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N=C(c1ccccc1)c1ccc([O-])cc1",
        "std_free_energy": 2.517927646636963,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.4499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]