[
  {
    "molid": "mol16316",
    "smiles": "Cn1nnc(O)c1CC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "Cn1nnc(O)c1C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -8.642892837524414,
        "relative_population": 0.992609078406759
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nnc([O-])c1C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -10.791205406188965,
        "relative_population": 0.9485113660306522
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Cn1nnc(O)c1C[C@@H](N)C(=O)[O-]",
        "std_free_energy": -7.873052597045898,
        "relative_population": 0.051251298963356014
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]