[
  {
    "molid": "mol26715",
    "smiles": "O=S(=O)(O)c1ccc2cc3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1ccc2cc3ccccc3[nH+]c2c1",
        "std_free_energy": -5.671823501586914,
        "relative_population": 0.9695112839199839
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1ccc2cc3ccccc3[nH+]c2c1",
        "std_free_energy": 6.0550994873046875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc2cc3ccccc3nc2c1",
        "std_free_energy": -10.689447402954102,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]