[
  {
    "molid": "mol7854",
    "smiles": "Cc1nc(C(N)=O)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(C(N)=O)c2ccccc2n1",
        "std_free_energy": -7.7727227210998535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2ccccc2c(C(N)=O)[nH+]1",
        "std_free_energy": 2.888018846511841,
        "relative_population": 0.23363576345742404
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(C(N)=O)c2ccccc2[nH+]1",
        "std_free_energy": 1.7001246213912964,
        "relative_population": 0.766364236542576
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.57000005245209,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.3600001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]