[
  {
    "molid": "mol1090",
    "smiles": "Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N",
        "std_free_energy": -7.295114517211914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1[NH3+]",
        "std_free_energy": 4.04701042175293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.35999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]