[
  {
    "molid": "mol863",
    "smiles": "CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1",
        "std_free_energy": -3.3105411529541016,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1",
        "std_free_energy": -8.123106002807617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]