[
  {
    "molid": "mol6668",
    "smiles": "O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1",
        "std_free_energy": -5.762998580932617,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1",
        "std_free_energy": -1.294419527053833,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]