[
  {
    "molid": "mol645",
    "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O",
        "std_free_energy": -3.0985541343688965,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O",
        "std_free_energy": -9.595721244812012,
        "relative_population": 0.9994269586396449
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O",
        "std_free_energy": -2.440067768096924,
        "relative_population": 0.40943453957134035
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O",
        "std_free_energy": -2.8063583374023438,
        "relative_population": 0.5905578539160156
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 3.58999991416931,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.59,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.94999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]