[
  {
    "molid": "mol3340",
    "smiles": "Nc1c(Cl)cc([N+](=O)[O-])cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c(Cl)cc([N+](=O)[O-])cc1Cl",
        "std_free_energy": -7.358852386474609,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl",
        "std_free_energy": 14.888320922851562,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -2.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -2.54999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -3.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]