[
  {
    "molid": "mol20888",
    "smiles": "CC(C)(C)C1CCC(CC2=C(OCOP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)[C@H]1CC[C@@H](CC2=C(OCOP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1",
        "std_free_energy": -0.11582702398300171,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)[C@H]1CC[C@@H](CC2=C(OCOP(=O)([O-])O)C(=O)c3ccccc3C2=O)CC1",
        "std_free_energy": -11.872078895568848,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]