[
  {
    "molid": "mol16238",
    "smiles": "Cn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1nnc(-c2onc(O)c2C[C@H]([NH3+])C(=O)[O-])n1",
        "std_free_energy": -7.890408992767334,
        "relative_population": 0.9813353688665816
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nnc(-c2onc(O)c2C[C@H]([NH3+])C(=O)O)n1",
        "std_free_energy": 0.26768943667411804,
        "relative_population": 0.9578460796104279
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]