[
  {
    "molid": "mol5347",
    "smiles": "CN(C)CCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)CCC(=O)[O-]",
        "std_free_energy": -11.789164543151855,
        "relative_population": 0.9999597442304798
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CCC(=O)[O-]",
        "std_free_energy": -4.380490303039551,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.8500004,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.85000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]