[
  {
    "molid": "mol12326",
    "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O",
    "microspecies": [
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -10.104223251342773,
        "relative_population": 0.3903467322435386
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)O)C1=O",
        "std_free_energy": -10.163858413696289,
        "relative_population": 0.41433323418014784
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -9.401144981384277,
        "relative_population": 0.19324467482907537
      },
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2[O-])C=C(C(=O)[O-])C1=O",
        "std_free_energy": 9.438350677490234,
        "relative_population": 1.0
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -2.1458094120025635,
        "relative_population": 0.5479984696039675
      },
      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2[O-])C=C(C(=O)[O-])C1=O",
        "std_free_energy": -1.9529386758804321,
        "relative_population": 0.451873267160061
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -12.602283477783203,
        "relative_population": 0.9995679950842672
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -6.411411285400391,
        "relative_population": 0.263576094359575
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O",
        "std_free_energy": -6.997213363647461,
        "relative_population": 0.4734963422554259
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)O)C1=O",
        "std_free_energy": -6.395893096923828,
        "relative_population": 0.25951744375000263
      }
    ],
    "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": 3.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]