[
  {
    "molid": "mol4101",
    "smiles": "Nc1ncc([N+](=O)[O-])cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc([N+](=O)[O-])cn1",
        "std_free_energy": -8.327409744262695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncc([N+](=O)[O-])cn1",
        "std_free_energy": 4.702683925628662,
        "relative_population": 0.46357373283473263
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc([N+](=O)[O-])c[nH+]1",
        "std_free_energy": 4.55672025680542,
        "relative_population": 0.5364262671652674
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.335,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.349999994039536,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.319999992847443,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]