[
  {
    "molid": "mol6794",
    "smiles": "Cc1cc(N)n(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)n(-c2ccccc2)n1",
        "std_free_energy": -7.38007116317749,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])n(-c2ccccc2)n1",
        "std_free_energy": 0.9363332390785217,
        "relative_population": 0.5333354693133348
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N)n(-c2ccccc2)[nH+]1",
        "std_free_energy": 1.0698732137680054,
        "relative_population": 0.4666645306866652
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]