[
  {
    "molid": "mol11411",
    "smiles": "COc1cccc(CN(C)C)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(CN(C)C)c1O",
        "std_free_energy": -3.5806126594543457,
        "relative_population": 0.42167065842979545
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(C[NH+](C)C)c1[O-]",
        "std_free_energy": -3.896531581878662,
        "relative_population": 0.5783293415702044
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(C[NH+](C)C)c1O",
        "std_free_energy": -9.189725875854492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.4200001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]