[
  {
    "molid": "mol6691",
    "smiles": "Cn1c([N+](=O)[O-])cnc1N1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c([N+](=O)[O-])cnc1N1CCCCC1",
        "std_free_energy": -7.083393096923828,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c([N+](=O)[O-])c[nH+]c1N1CCCCC1",
        "std_free_energy": 4.278634071350098,
        "relative_population": 0.25872785179073166
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c([N+](=O)[O-])cnc1[NH+]1CCCCC1",
        "std_free_energy": 3.2260429859161377,
        "relative_population": 0.7412721482092683
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]