[
  {
    "molid": "mol12823",
    "smiles": "Nc1cc2ccccc2cc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc2ccccc2cc1O",
        "std_free_energy": -5.914737701416016,
        "relative_population": 0.9997205646349225
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc2ccccc2cc1O",
        "std_free_energy": -1.4084540605545044,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc2ccccc2cc1[O-]",
        "std_free_energy": 0.9009747505187988,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3500004,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]