[
  {
    "molid": "mol25276",
    "smiles": "O=[N+]([O-])c1nc[nH]n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1nc[nH]n1",
        "std_free_energy": -4.145831108093262,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1n[nH]c[nH+]1",
        "std_free_energy": 12.032903671264648,
        "relative_population": 0.5928876013013737
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1nc[nH][nH+]1",
        "std_free_energy": 12.408819198608398,
        "relative_population": 0.40711239869862637
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1nc[n-]n1",
        "std_free_energy": -5.015530586242676,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -3.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]