[
  {
    "molid": "mol521",
    "smiles": "NC[C@H](Oc1cc(Cl)ccc1Cl)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC[C@H](Oc1cc(Cl)ccc1Cl)c1ccccc1",
        "std_free_energy": -2.9540352821350098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C[C@H](Oc1cc(Cl)ccc1Cl)c1ccccc1",
        "std_free_energy": -7.5429816246032715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]