[
  {
    "molid": "mol19440",
    "smiles": "O=C(O)[C@H]1CNC[C@@H](O)C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@H]1C[NH2+]C[C@@H](O)C1",
        "std_free_energy": -11.843515396118164,
        "relative_population": 0.9999614888622803
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@H]1C[NH2+]C[C@@H](O)C1",
        "std_free_energy": -4.039374351501465,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H]1CNC[C@@H](O)C1",
        "std_free_energy": -5.066884994506836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]