[
  {
    "molid": "mol4988",
    "smiles": "O=C(O)c1ccc2nc3ccccc3cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1",
        "std_free_energy": -6.716822147369385,
        "relative_population": 0.9140641209379359
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1ccc2nc3ccccc3cc2c1",
        "std_free_energy": -4.352522850036621,
        "relative_population": 0.08593587906206411
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccc2[nH+]c3ccccc3cc2c1",
        "std_free_energy": 2.706667423248291,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc2nc3ccccc3cc2c1",
        "std_free_energy": -9.709842681884766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.2199998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.21999979019165,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.42000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.26000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]