[
  {
    "molid": "mol38195",
    "smiles": "COCN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21",
        "std_free_energy": -6.064680099487305,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCN1C(=O)CN=C(c2ccccc2F)c2cc([NH3+])ccc21",
        "std_free_energy": -1.369552493095398,
        "relative_population": 0.4327878254181067
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(N)ccc21",
        "std_free_energy": -1.5826690196990967,
        "relative_population": 0.535587418964294
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.33999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]