[
  {
    "molid": "mol16195",
    "smiles": "Cn1nnnc1-c1onc(O)c1CC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_13",
        "charge": 0,
        "smiles": "Cn1nnnc1-c1onc(O)c1C[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -8.477761268615723,
        "relative_population": 0.9817603721680795
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "Cn1nnnc1-c1onc(O)c1C[C@H]([NH3+])C(=O)O",
        "std_free_energy": 0.6959785223007202,
        "relative_population": 0.9358127557874014
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]