[
  {
    "molid": "mol12305",
    "smiles": "Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O",
        "std_free_energy": 0.4487428367137909,
        "relative_population": 1.0
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O",
        "std_free_energy": -12.809354782104492,
        "relative_population": 0.999660902068581
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "Cc1cc(C2(c3cc(C)c([O-])c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-]",
        "std_free_energy": 7.684932708740234,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-]",
        "std_free_energy": -2.5540246963500977,
        "relative_population": 0.9997163543070462
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O",
        "std_free_energy": -7.986517906188965,
        "relative_population": 0.9981108556440387
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.83,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.85,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.83,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.23,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]