[
  {
    "molid": "mol4984",
    "smiles": "Nc1c2ccccc2nc2cc(O)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1c2ccccc2nc2cc([O-])ccc12",
        "std_free_energy": -6.209556579589844,
        "relative_population": 0.08903962000025109
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1c2ccccc2[nH+]c2cc([O-])ccc12",
        "std_free_energy": -8.528923034667969,
        "relative_population": 0.9054643393692992
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2cc(O)ccc12",
        "std_free_energy": -8.702717781066895,
        "relative_population": 0.5861268443601716
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2cc(O)ccc12",
        "std_free_energy": -8.354741096496582,
        "relative_population": 0.4138731556397687
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.885,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.59000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.17999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]