[
  {
    "molid": "mol31236",
    "smiles": "COC(=O)c1cccc(=O)c(O)c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1cccc(=O)c(O)c1C(=O)O",
        "std_free_energy": 0.11476430296897888,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1cccc(=O)c([O-])c1C(=O)O",
        "std_free_energy": -6.624922275543213,
        "relative_population": 0.053946078979156056
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)c1cccc(=O)c(O)c1C(=O)[O-]",
        "std_free_energy": -9.489236831665039,
        "relative_population": 0.946053921020844
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC(=O)c1cccc(=O)c([O-])c1C(=O)[O-]",
        "std_free_energy": -3.51049542427063,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.08,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]