[
  {
    "molid": "mol8493",
    "smiles": "NOCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NOCC(=O)O",
        "std_free_energy": -2.3896663188934326,
        "relative_population": 0.10959481663966555
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]OCC(=O)[O-]",
        "std_free_energy": -4.48455286026001,
        "relative_population": 0.8904051833603344
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]OCC(=O)O",
        "std_free_energy": 3.3628745079040527,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NOCC(=O)[O-]",
        "std_free_energy": -9.418163299560547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.63000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]