[
  {
    "molid": "mol6521",
    "smiles": "CNc1ccc([N+](=O)[O-])cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccc([N+](=O)[O-])cn1",
        "std_free_energy": -7.621882915496826,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccc([N+](=O)[O-])c[nH+]1",
        "std_free_energy": -0.5686090588569641,
        "relative_population": 0.7776447199603257
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ccc([N+](=O)[O-])cn1",
        "std_free_energy": 0.6833842396736145,
        "relative_population": 0.22235528003967442
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]