[
  {
    "molid": "mol37784",
    "smiles": "O=C(O)[C@@H](O)Cc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H](O)Cc1c[nH]c[nH+]1",
        "std_free_energy": -11.115845680236816,
        "relative_population": 0.9996022818086655
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)[C@@H](O)Cc1c[nH]c[nH+]1",
        "std_free_energy": -2.6245486736297607,
        "relative_population": 0.8659173521804725
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]([OH2+])Cc1c[nH]cn1",
        "std_free_energy": -0.5230979919433594,
        "relative_population": 0.10588343148681165
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.99000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]