[
  {
    "molid": "mol25488",
    "smiles": "Nc1ccn(-c2cccc(Cl)c2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccn(-c2cccc(Cl)c2)n1",
        "std_free_energy": -7.2472734451293945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccn(-c2cccc(Cl)c2)[nH+]1",
        "std_free_energy": 1.8232967853546143,
        "relative_population": 0.3248459550314139
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccn(-c2cccc(Cl)c2)n1",
        "std_free_energy": 1.0917069911956787,
        "relative_population": 0.6751540449685861
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]