[
  {
    "molid": "mol30756",
    "smiles": "Nc1c(S(=O)(=O)O)ccc2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1c(S(=O)(=O)O)ccc2c(O)cccc12",
        "std_free_energy": -4.973834991455078,
        "relative_population": 0.999974466142696
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1c(S(=O)(=O)[O-])ccc2c(O)cccc12",
        "std_free_energy": -7.946566581726074,
        "relative_population": 0.9991346884076251
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1c(S(=O)(=O)[O-])ccc2c([O-])cccc12",
        "std_free_energy": -1.2281101942062378,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]