[
  {
    "molid": "mol2888",
    "smiles": "CN(C)CCSc1nc2ccccc2cc1-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCSc1nc2ccccc2cc1-c1ccccc1",
        "std_free_energy": -4.631950378417969,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCSc1nc2ccccc2cc1-c1ccccc1",
        "std_free_energy": -7.950119972229004,
        "relative_population": 0.9880444934700192
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]