[
  {
    "molid": "mol4418",
    "smiles": "Fc1ccc2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Fc1ccc2ncccc2c1",
        "std_free_energy": -6.081716537475586,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1ccc2[nH+]cccc2c1",
        "std_free_energy": -0.656463086605072,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]