[
  {
    "molid": "mol15365",
    "smiles": "CCC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@](C)(O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1",
        "std_free_energy": -3.000478982925415,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@](C)(O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1",
        "std_free_energy": -10.338653564453125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.4100001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.41000008583069,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]