[
  {
    "molid": "mol3364",
    "smiles": "Nc1cc(S(=O)(=O)O)ccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(S(=O)(=O)O)ccc1O",
        "std_free_energy": -3.080490827560425,
        "relative_population": 0.9840895512036989
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1cc(S(=O)(=O)[O-])ccc1O",
        "std_free_energy": -6.4852094650268555,
        "relative_population": 0.9963978341982226
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cc(S(=O)(=O)[O-])ccc1[O-]",
        "std_free_energy": -1.109011173248291,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.121,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.12099981307983,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.146,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.14599990844727,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]