[
  {
    "molid": "mol28378",
    "smiles": "COc1ccc(NS(=O)(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(NS(=O)(=O)O)cc1",
        "std_free_energy": -1.9628891944885254,
        "relative_population": 0.9345988020946187
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc([NH2+]S(=O)(=O)[O-])cc1",
        "std_free_energy": 0.6966875791549683,
        "relative_population": 0.0654011979053813
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc(NS(=O)(=O)[O-])cc1",
        "std_free_energy": -8.836895942687988,
        "relative_population": 0.9994099463157626
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]