[
  {
    "molid": "mol3533",
    "smiles": "Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12",
        "std_free_energy": -2.5900933742523193,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12",
        "std_free_energy": -5.344085693359375,
        "relative_population": 0.44255075806772143
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12",
        "std_free_energy": -5.5636067390441895,
        "relative_population": 0.5511881445610637
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12",
        "std_free_energy": -9.096916198730469,
        "relative_population": 0.9973999199997498
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.627,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.54,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.53999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.62700009346008,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.11,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.827,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.55,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.55000019073486,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.82699966430664,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.73,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]