[
  {
    "molid": "mol30741",
    "smiles": "CC(=O)CCC1(C)OC(=O)c2c(O)cccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC[C@]1(C)OC(=O)c2c(O)cccc21",
        "std_free_energy": -5.463234901428223,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)CC[C@]1(C)OC(=O)c2c([O-])cccc21",
        "std_free_energy": -1.217409610748291,
        "relative_population": 0.9980142833546138
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]