[
  {
    "molid": "mol20887",
    "smiles": "CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1",
        "std_free_energy": -2.7328145503997803,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)[C@H]1CC[C@H](CC2=C([O-])C(=O)c3ccccc3C2=O)CC1",
        "std_free_energy": -6.581640243530273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]