[
  {
    "molid": "mol4982",
    "smiles": "Nc1c2ccccc2nc2cccc(O)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1c2ccccc2nc2cccc([O-])c12",
        "std_free_energy": -7.788285255432129,
        "relative_population": 0.1814762000666336
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1c2ccccc2[nH+]c2cccc([O-])c12",
        "std_free_energy": -9.292962074279785,
        "relative_population": 0.8171325608207286
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2cccc(O)c12",
        "std_free_energy": -7.744013786315918,
        "relative_population": 0.5922275939800462
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2cccc(O)c12",
        "std_free_energy": -7.3708319664001465,
        "relative_population": 0.4077724060197909
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1c2ccccc2nc2cccc([O-])c12",
        "std_free_energy": -0.7847286462783813,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.3000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.6100001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.785,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.6100001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.57000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.055,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]