[
  {
    "molid": "mol30662",
    "smiles": "CC(C)OC(=O)c1cc(O)c(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)OC(=O)c1cc(O)c(O)c(O)c1",
        "std_free_energy": -5.471214294433594,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)OC(=O)c1cc(O)c([O-])c(O)c1",
        "std_free_energy": -2.5272622108459473,
        "relative_population": 0.6524784056184297
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)OC(=O)c1cc([O-])c(O)c(O)c1",
        "std_free_energy": -1.8973109722137451,
        "relative_population": 0.34752159438157026
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)OC(=O)c1cc([O-])c([O-])c(O)c1",
        "std_free_energy": 7.944333076477051,
        "relative_population": 0.6407844810123985
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(C)OC(=O)c1cc([O-])c(O)c([O-])c1",
        "std_free_energy": 8.523103713989258,
        "relative_population": 0.3592155189876015
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]