[
  {
    "molid": "mol6109",
    "smiles": "COc1cccc(OC)c1CC(N)CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(OC)c1C[C@H](N)CO",
        "std_free_energy": -3.243966579437256,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(OC)c1C[C@H]([NH3+])CO",
        "std_free_energy": -8.80126953125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]