[
  {
    "molid": "mol5445",
    "smiles": "O=C(O)CNc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH2+]c1ccccc1",
        "std_free_energy": -5.337977886199951,
        "relative_population": 0.8198305183376373
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)CNc1ccccc1",
        "std_free_energy": -3.8227782249450684,
        "relative_population": 0.1801694816623627
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH2+]c1ccccc1",
        "std_free_energy": 2.5927224159240723,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CNc1ccccc1",
        "std_free_energy": -9.622393608093262,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.83000004291534,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]