[
  {
    "molid": "mol31438",
    "smiles": "O=C(NO)[C@@H]1C2CCC(O2)[C@@H]1C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1[C@H](C(=O)NO)[C@H]2CC[C@@H]1O2",
        "std_free_energy": -9.641385078430176,
        "relative_population": 0.9998858070341086
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H]1[C@H](C(=O)[N-]O)[C@H]2CC[C@@H]1O2",
        "std_free_energy": -0.2791464924812317,
        "relative_population": 0.35062343057150397
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H]1[C@H](C(=O)N[O-])[C@H]2CC[C@@H]1O2",
        "std_free_energy": -0.8950111865997314,
        "relative_population": 0.6490939674598522
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]