[
  {
    "molid": "mol37085",
    "smiles": "Cn1cc(CC(N)C(=O)O)[n+](C)c1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(C[C@@H]([NH3+])C(=O)[O-])[n+](C)c1",
        "std_free_energy": -11.792154312133789,
        "relative_population": 0.9999247095687083
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1cc(C[C@@H]([NH3+])C(=O)O)[n+](C)c1",
        "std_free_energy": -0.37368467450141907,
        "relative_population": 0.9994547913295763
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.96000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]