[
  {
    "molid": "mol29854",
    "smiles": "CCCCC(CC)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": -2.7076575756073,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": -10.63382339477539,
        "relative_population": 0.9997254026006547
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]