[
  {
    "molid": "mol9597",
    "smiles": "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO",
        "std_free_energy": -6.788147926330566,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(CO)[C-](O)[C@H](O)[C@H](O)CO",
        "std_free_energy": 1.526354193687439,
        "relative_population": 0.8905826999256152
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "O=C([CH-]O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "std_free_energy": 4.145787239074707,
        "relative_population": 0.06487374018095524
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(CO)[C-]([O-])[C@H](O)[C@H](O)CO",
        "std_free_energy": 6.397088050842285,
        "relative_population": 0.21433643616191211
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(CO)[C-](O)[C@H](O)[C@H]([O-])CO",
        "std_free_energy": 6.731384754180908,
        "relative_population": 0.1534308855726918
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "O=C([CH-]O)[C-](O)[C@H](O)[C@H](O)CO",
        "std_free_energy": 6.821614742279053,
        "relative_population": 0.1401930246735406
      },
      {
        "id": "-2_16",
        "charge": -2,
        "smiles": "O=C(CO)[C-](O)[C@H](O)[C@H](O)C[O-]",
        "std_free_energy": 7.213699817657471,
        "relative_population": 0.0947209447574793
      },
      {
        "id": "-2_18",
        "charge": -2,
        "smiles": "O=C(CO)[C-](O)[C@H]([O-])[C@H](O)CO",
        "std_free_energy": 7.341498374938965,
        "relative_population": 0.0833573333573081
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.6800003051758,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 13.2399997711182,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]