[
  {
    "molid": "mol15703",
    "smiles": "Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12",
        "std_free_energy": -1.3640177249908447,
        "relative_population": 0.9999905046009272
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c([N+](=O)[O-])cc(Cl)c2nnn([O-])c12",
        "std_free_energy": -8.786321640014648,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1700001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.17000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]