[
  {
    "molid": "mol7109",
    "smiles": "Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1",
        "std_free_energy": -7.94600772857666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(-c2ccc([N+](=O)[O-])cc2)c[nH+]1",
        "std_free_energy": -0.4995824098587036,
        "relative_population": 0.5937318506525271
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(-c2ccc([N+](=O)[O-])cc2)cn1",
        "std_free_energy": -0.12016803026199341,
        "relative_population": 0.4062681493474728
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]