[
  {
    "molid": "mol11923",
    "smiles": "Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1",
        "std_free_energy": -7.143972873687744,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(NS(=O)(=O)c2ccc([NH3+])cc2)c1",
        "std_free_energy": 3.9507346153259277,
        "relative_population": 0.4965449525500414
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc([NH2+]S(=O)(=O)c2ccc(N)cc2)c1",
        "std_free_energy": 3.9369142055511475,
        "relative_population": 0.5034550474499586
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1",
        "std_free_energy": -1.2706186771392822,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]