[
  {
    "molid": "mol36328",
    "smiles": "O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)C[NH2+]1",
        "std_free_energy": -12.777265548706055,
        "relative_population": 0.9998843543531781
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)CN1",
        "std_free_energy": -7.761603832244873,
        "relative_population": 0.9999999974939077
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]