[
  {
    "molid": "mol28501",
    "smiles": "Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": -7.049618721008301,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1NS(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 4.237301826477051,
        "relative_population": 0.4417936534401205
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1[NH2+]S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 4.003416061401367,
        "relative_population": 0.5582063465598793
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccccc1[N-]S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": -1.5564472675323486,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]