[
  {
    "molid": "mol4990",
    "smiles": "O=C(O)c1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1c2ccccc2nc2ccccc12",
        "std_free_energy": -5.426860809326172,
        "relative_population": 0.5810581897200915
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -5.0997419357299805,
        "relative_population": 0.4189418102799086
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": 2.5109896659851074,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1c2ccccc2nc2ccccc12",
        "std_free_energy": -9.226005554199219,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]