[
  {
    "molid": "mol25487",
    "smiles": "Nc1cnn(-c2ccc(Cl)cc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnn(-c2ccc(Cl)cc2)c1",
        "std_free_energy": -6.4311981201171875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c[nH+]n(-c2ccc(Cl)cc2)c1",
        "std_free_energy": 2.1084485054016113,
        "relative_population": 0.11480171241227961
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cnn(-c2ccc(Cl)cc2)c1",
        "std_free_energy": 0.06584323197603226,
        "relative_population": 0.8851982875877205
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]