[
  {
    "molid": "mol28574",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1",
        "std_free_energy": -5.982114791870117,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1",
        "std_free_energy": 6.41957950592041,
        "relative_population": 0.6473749406161551
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2ccc(Cl)nn2)cc1",
        "std_free_energy": 7.439603805541992,
        "relative_population": 0.23343445554317988
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Cl)[nH+]n2)cc1",
        "std_free_energy": 8.539506912231445,
        "relative_population": 0.07771110951101991
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1",
        "std_free_energy": -5.98514461517334,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.515,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]