[
  {
    "molid": "mol12310",
    "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -2.6637649536132812,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -12.858002662658691,
        "relative_population": 0.9995206999040317
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O",
        "std_free_energy": -4.704591751098633,
        "relative_population": 0.43974480215113404
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -4.858358383178711,
        "relative_population": 0.5128386101719423
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -10.18825912475586,
        "relative_population": 0.5240516797244994
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -8.67911148071289,
        "relative_population": 0.11586696283617379
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O",
        "std_free_energy": -9.809760093688965,
        "relative_population": 0.3589170394209501
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.81,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.75,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.55,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.25,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.71,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.88,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]