[
  {
    "molid": "mol33248",
    "smiles": "O=C(O)C1CC(O)CC(C(=O)O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1CC(O)C[C@@H](C(=O)O)[NH2+]1",
        "std_free_energy": -6.2046332359313965,
        "relative_population": 0.9930658552320661
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1CC(O)C[C@@H](C(O)=[OH+])N1",
        "std_free_energy": 5.963653564453125,
        "relative_population": 0.065731600109813
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1CC(O)C[C@@H](C(=O)O)[NH2+]1",
        "std_free_energy": 3.347076177597046,
        "relative_population": 0.8997861936683279
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1CC(O)C[C@@H](C(=O)[O-])[NH2+]1",
        "std_free_energy": -14.647642135620117,
        "relative_population": 0.9994071841578261
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]