[
  {
    "molid": "mol22620",
    "smiles": "O=C(O)[C@H]1COC2OCC[C@@H](C(=O)O)[C@H]21",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)O)[C@H]21",
        "std_free_energy": -8.461668014526367,
        "relative_population": 0.6011006478917221
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21",
        "std_free_energy": -8.051614761352539,
        "relative_population": 0.3988993521082778
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21",
        "std_free_energy": -11.553960800170898,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.74,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.28,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]