[
  {
    "molid": "mol12303",
    "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O",
        "std_free_energy": -0.45273733139038086,
        "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(Cl)c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -1.8548029661178589,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O",
        "std_free_energy": -8.508252143859863,
        "relative_population": 0.6791879591960303
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -7.752586841583252,
        "relative_population": 0.31901323936727016
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -11.495079040527344,
        "relative_population": 0.9994704183685964
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]