[
  {
    "molid": "mol25489",
    "smiles": "Nc1cnn(-c2cccc(Cl)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnn(-c2cccc(Cl)c2)c1",
        "std_free_energy": -6.483888626098633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cnn(-c2cccc(Cl)c2)c1",
        "std_free_energy": 0.12208814173936844,
        "relative_population": 0.8753619814128935
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c[nH+]n(-c2cccc(Cl)c2)c1",
        "std_free_energy": 2.0713119506835938,
        "relative_population": 0.12463801858710667
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]