[
  {
    "molid": "mol30951",
    "smiles": "Nc1c(S(=O)(=O)O)ccc2c(O)ccc(/N=N\\c3ccccc3)c12",
    "microspecies": [
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "Nc1c(S(=O)(=O)O)ccc2c(O)ccc(/N=N\\c3ccccc3)c12",
        "std_free_energy": -2.90960955619812,
        "relative_population": 0.9986984876420989
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Nc1c(S(=O)(=O)[O-])ccc2c(O)ccc(/N=N\\c3ccccc3)c12",
        "std_free_energy": -6.947236061096191,
        "relative_population": 0.9877478849530713
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=N\\c3ccccc3)c12",
        "std_free_energy": -3.3374130725860596,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]