[
  {
    "molid": "mol547",
    "smiles": "O=C(CN1C2=NCCN2c2ccccc21)c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CN1C2=NCCN2c2ccccc21)c1ccc(Cl)cc1",
        "std_free_energy": -4.208959102630615,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(CN1C2=[NH+]CCN2c2ccccc21)c1ccc(Cl)cc1",
        "std_free_energy": -6.926928997039795,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]