[
  {
    "molid": "mol9200",
    "smiles": "O=NN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=N[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -1.4156162738800049,
        "relative_population": 0.8492721963577474
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=NN(CC(=O)O)CC(=O)O",
        "std_free_energy": 0.3132878839969635,
        "relative_population": 0.15072780364225266
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=N[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": 10.719732284545898,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=N[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -12.566699981689453,
        "relative_population": 0.9801000486576301
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=NN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.469860076904297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.27999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.38,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]