[
  {
    "molid": "mol16272",
    "smiles": "O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1",
        "std_free_energy": -5.339503288269043,
        "relative_population": 0.26668390628596156
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1ccc(-c2c[nH]c3[nH+]cc(-c4ccccc4)cc23)cc1",
        "std_free_energy": -6.351016044616699,
        "relative_population": 0.7333160937140384
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1",
        "std_free_energy": -10.134173393249512,
        "relative_population": 0.9999972893013448
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]