[
  {
    "molid": "mol19909",
    "smiles": "Cn1nc(O)c(CC(N)C(=O)O)n1",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "Cn1nc(O)c(C[C@@H]([NH3+])C(=O)[O-])n1",
        "std_free_energy": -8.888272285461426,
        "relative_population": 0.9970297569726754
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cn1nc(O)c(C[C@@H](N)C(=O)[O-])n1",
        "std_free_energy": -7.744399547576904,
        "relative_population": 0.25431129321140644
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Cn1nc([O-])c(C[C@@H]([NH3+])C(=O)[O-])n1",
        "std_free_energy": -8.819870948791504,
        "relative_population": 0.745481621759809
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]