[
  {
    "molid": "mol12327",
    "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O",
    "microspecies": [
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -9.545369148254395,
        "relative_population": 0.20602327549950983
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -10.073270797729492,
        "relative_population": 0.34928590530665526
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O",
        "std_free_energy": -10.311446189880371,
        "relative_population": 0.4432199694736254
      },
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(C)cc([O-])c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O",
        "std_free_energy": 8.923379898071289,
        "relative_population": 1.0
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -1.1628398895263672,
        "relative_population": 0.27317676938037316
      },
      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc([O-])c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -2.1409494876861572,
        "relative_population": 0.7264928859144167
      },
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -12.076515197753906,
        "relative_population": 0.999457382016512
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O",
        "std_free_energy": -7.156247615814209,
        "relative_population": 0.5180489294380797
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O",
        "std_free_energy": -6.24725866317749,
        "relative_population": 0.2087381808690144
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -6.5083746910095215,
        "relative_population": 0.2710211254058367
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.7,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]