[
  {
    "molid": "mol10336",
    "smiles": "Nc1ccc(S(=O)(=O)O)cc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)O)cc1C(=O)O",
        "std_free_energy": 0.08004719018936157,
        "relative_population": 0.9988561691764635
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O",
        "std_free_energy": -6.777104377746582,
        "relative_population": 0.1580402015749241
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-]",
        "std_free_energy": -8.448342323303223,
        "relative_population": 0.8405760129770815
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]",
        "std_free_energy": -13.124401092529297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.69,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]