[
  {
    "molid": "mol22276",
    "smiles": "O=C(O)C12CCC(C1)C(I)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@@]12CC[C@@H](C1)[C@H](I)C2",
        "std_free_energy": -3.8832383155822754,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@]12CC[C@@H](C1)[C@H](I)C2",
        "std_free_energy": -8.796144485473633,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]