[
  {
    "molid": "mol1436",
    "smiles": "Cc1nc2ccccc2nc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nc2ccccc2nc1O",
        "std_free_energy": -8.683296203613281,
        "relative_population": 0.9999991300848339
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2ccccc2[nH+]c1O",
        "std_free_energy": 6.655736923217773,
        "relative_population": 0.42830240070057346
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2ccccc2nc1O",
        "std_free_energy": 6.3669562339782715,
        "relative_population": 0.5716975992994264
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2ccccc2nc1[O-]",
        "std_free_energy": -1.2704097032546997,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.8800001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.47999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.479999989271164,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]