[
  {
    "molid": "mol21829",
    "smiles": "CN1CCOC(O)(c2ccc(Br)cc2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCO[C@](O)(c2ccc(Br)cc2)C1",
        "std_free_energy": -5.942709922790527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCO[C@](O)(c2ccc(Br)cc2)C1",
        "std_free_energy": -5.99322509765625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]