[
  {
    "molid": "mol1021",
    "smiles": "CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]",
        "std_free_energy": -6.568853378295898,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1cc([NH3+])cc(C(C)(C)C)c1[N+](=O)[O-]",
        "std_free_energy": 1.8003743886947632,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.9300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.9300000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]