[
  {
    "molid": "mol13397",
    "smiles": "CCCc1ncnc2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCCc1ncnc2c(O)cccc12",
        "std_free_energy": -7.155396461486816,
        "relative_population": 0.9996972996381597
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCc1ncnc2c([O-])cccc12",
        "std_free_energy": -1.9231822490692139,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8199997,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.81999969482422,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]