[
  {
    "molid": "mol9599",
    "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO",
        "std_free_energy": -2.71590518951416,
        "relative_population": 0.9995370843750598
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO",
        "std_free_energy": 6.628220081329346,
        "relative_population": 0.2128381537146389
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO",
        "std_free_energy": 7.419857501983643,
        "relative_population": 0.09643745027591248
      },
      {
        "id": "-2_11",
        "charge": -2,
        "smiles": "O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO",
        "std_free_energy": 6.255800724029541,
        "relative_population": 0.30887954919364624
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-]",
        "std_free_energy": 7.74338960647583,
        "relative_population": 0.06978105188999818
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.46,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.72,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.28,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.38,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.34,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.3000001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.4300003051758,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.1800003051758,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.3400001525879,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.1999998092651,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.0699996948242,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]