[
  {
    "molid": "mol7310",
    "smiles": "Nc1ncc([N+](=O)[O-])c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc([N+](=O)[O-])c(N)n1",
        "std_free_energy": -7.813933372497559,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc([N+](=O)[O-])c([NH3+])n1",
        "std_free_energy": 2.0637688636779785,
        "relative_population": 0.16223652336989222
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1[N+](=O)[O-]",
        "std_free_energy": 0.9272248148918152,
        "relative_population": 0.5055259336066945
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc([N+](=O)[O-])c(N)[nH+]1",
        "std_free_energy": 2.946877956390381,
        "relative_population": 0.06708404246809789
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)c([N+](=O)[O-])c[nH+]1",
        "std_free_energy": 1.5725152492523193,
        "relative_population": 0.2651535005553154
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.57999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]