[
  {
    "molid": "mol6657",
    "smiles": "Cn1cnc([N+](=O)[O-])c1CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc([N+](=O)[O-])c1CC(=O)O",
        "std_free_energy": -3.7738442420959473,
        "relative_population": 0.9924810657719171
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c([N+](=O)[O-])c1CC(=O)O",
        "std_free_energy": 10.331735610961914,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc([N+](=O)[O-])c1CC(=O)[O-]",
        "std_free_energy": -11.192456245422363,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]