[
  {
    "molid": "mol1596",
    "smiles": "Cc1cnc(N)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(N)c([N+](=O)[O-])c1",
        "std_free_energy": -7.955580711364746,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc([NH3+])c([N+](=O)[O-])c1",
        "std_free_energy": 2.8188424110412598,
        "relative_population": 0.3142565383970085
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(N)c([N+](=O)[O-])c1",
        "std_free_energy": 2.038548469543457,
        "relative_population": 0.6857434616029915
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.98000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]